Zaske, L Perrin, MA Leveiller, F
Docetaxel: Solid state characterization by X-ray powder diffraction and
JOURNAL DE PHYSIQUE IV, 11, 2001, 221-226.
Docetaxel, a stoichiometric hydrate containing three water molecules
per molecule of drug substance, is thermodynamically stable under
ambient conditions of pressure, temperature and relative humidity.
Dehydration of this form was subjected to X-ray powder diffraction
(XRPD) and thermogravimetric experiments. To obtain a better
understanding of the observed structural changes between trihydrate and
dehydrated forms, the crystalline structure of docetaxel was refined
using high resolution XRPD data coupled with an ab initio direct space
Francis, RJ Jacobson, AJ
Synthesis, structure, and properties of a three-dimensional
open-framework niobium fluorogermanate (NGH-5)
CHEMISTRY OF MATERIALS 13, 2001, 4676-4680.
The low-temperature hydrothermal. synthesis and crystal structure of a
new open-framework niobium germanate phase is reported. (C6H18N2).
Ge2.2Nb0.8O6.8F1.2 (NGH-5) was synthesized from GeO2, Nb2O5, and HF
(aq) by using 1,4-trans-diaminocyclohexane (1,4-DACH) as an organic
structure directing agent. The structure of NGH-5 was determined ab
initio by using powder X-ray diffraction techniques and consists of a
negatively charged three-dimensional Nb/Ge/O/F framework containing
three orthogonal channel systems. Two of the channels are delimited by
10-membered rings of NbO5F octahedra and GeO4 tetrahedra; the third is
delimited by an 8-membered ring. Charge-balancing (C6H18N2)(2+) cations
are encapsulated within the framework and are located at the center of
the 10-membered ring channels. The NGH-5 framework is characterized by
a low framework density and is closely related to the recently reported
zirconium germanate ASU-15.
Benard-Rocherulle, P Tronel, H Louer, D
Structure and thermal behaviour of new potassium and ammonium lanthanum
sulfates from X-ray powder diffraction
EPDIC 7: EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 MATERIALS SCIENCE FORUM 378-3, 2001, 476-481.
beta -La(NH4)(SO4)(2) crystallises with the monoclinic symmetry [a =
6.9365(4) Angstrom, b = 9.0055(5) Angstrom, c = 5.4541(4) Angstrom,
beta = 90.672(8)degrees and V = 340.68(3) Angstrom (3), S.G. Pn, Z =
2]. Its structure has been solved ab initio from X-ray powder
diffraction data and refined by the Rietveld method (RF = 0.06 and R-wp
= 0.10). The lanthanum atoms are nine-fold coordinated to sulfate
oxygen atoms according to a monodentate-bidentate mode. Through
bridging sulfate groups, the LaO9 polyhedra are joined into an anionic
layer-like structure parallel to (010). To stabilise the structure the
NH4+ cations lying between the layers form short contacts with the
terminal O atoms in the sulfate groups, The thermal behaviour of beta
-La(NH4)(SO4)(2) and alpha -LaK(SO4)(2), investigated by
thermodiffractometry, is also described. The ammonium beta phase
decomposes into the oxysulfate La2O2SO4 through the departure of
ammonium sulfate in the first stage. According to a similar thermal
treatment, the potassium a phase transforms into a polymorph (beta) and
the phase transition process is reversible upon cooling, The
diffraction patterns of these new varieties of LaK(SO4)(2) have been
Kubota, S Yamane, H Shimada, M
A powder diffraction study of Sr3Al10SiO20
ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE 57, 2001, 160-161.
In tristrontium decaaluminium silicon icosaoxide, Sr3Al10SiO20,
(Al,Si)O-4 tetrahedra and AlO6 octahedra form a framework. Sr atoms
occupy two large cavities of the framework. Sr2 and Al4 are on sites of
2/m symmetry, Al3 is on a twofold axis and Sr1 is on a mirror plane.
The remaining Al and Si atoms are disordered over tetrahedral sites on
Yang, Z Liang, JK Chen, XL Xu, T
Synthesis and crystal structure of a new compound: CaGaBO4
JOURNAL OF ALLOYS AND COMPOUNDS 327, 2001, 215-219.
A new compound CaGaBO4 was synthesized by solid state reaction at high
temperature and its structure was solved by direct methods from X-ray
powder diffraction data. The refinement was carried out using the
Rietveld method, and the final refinement converged with R-p=10.2% and
R-wp=14.5%. It crystallizes in the orthorhombic system with the space
group Ccc2 and lattice parameters a=15.473(1) Angstrom, b=8.2940(8)
Angstrom, c=5.8392(6) Angstrom, and Z=8. The crystal structure of
CaGaBO4 is formed by BO3-triangle groups, GaO4-tetrahedron groups that
are linked to chains along the c-axis, and six-coordinated calcium
groups, in which there is a channel of similar to5 Angstrom in diameter
along the c-axis. The XRD results show that no phase transition occurs
between -173 and 227 degreesC. The lattice parameters and expansion
coefficients were calculated.
Aubauer, C Irran, E Klapotke, TM
Schnick, W Schulz, A Senker, J
A theoretical and experimental study on the Lewis acid-base adducts
(P4E3) . (BX3) (E = S, Se; X = Br, I) and (P4Se3)center
INORGANIC CHEMISTRY 40, 2001, 4956-4965.
The Lewis acid-base adducts (P4E3). (BX3) (E = S, Se; X = Br, I) and
(P4Se3). (NbCl5) have been prepared and characterized by Raman, IR, and
solid-state P-31 MAS NMR spectroscopy. Hybrid density functional
calculations (B3LYP) have been carried out for both the apical and the
basal (P4E3). (BX3) (E = S, Se; X = Br, I) adducts. The thermodynamics
of all considered species has been discussed. In accordance with
solid-state P-31 MAS NMR and vibrational data, the X-ray powder
diffraction structures Of (P4S3). (BBr3) [monoclinic, space group
P2(1)/m (No. 11), a = 8.8854(l) Angstrom, b = 10.6164(2) Angstrom, c =
6.3682(l) Angstrom, beta = 108.912(1)degrees, V = 568.29(2) Angstrom
(3), Z = 2] and (P4S3). (BI3) [orthorhombic, space group Pnma (No. 62),
a = 12. 5039(5) Angstrom, b = 11.3388(5) Angstrom, c = 8.9298(4)
Angstrom, V = 1266.09(9) Angstrom (3), Z = 4] indicate the formation of
an apical P4S3 Complex in the reaction Of P4S3 with BX3 (X = Br, I).
Basal adducts are formed when P4Se3 is used as the donor species.
Vibrational assignment for the normal modes of these adducts has been
made on the basis of comparison between theoretically obtained and
experimentally observed vibrational data.
Francis, RJ Jacobson, AJ
The first organically templated open-framework niobium silicate and
germanate phases: Low-temperature hydrothermal syntheses of
[(C4N2H11)Nb3SiO10] (NSH-1) and [(C4N2H11)Nb3GeO10] (NGH-1)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 40, 2001, 2879-2881.
Haas, H Jansen, M
Synthesis and characterisation of Na5OAsO4
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 627, 2001, 1013-1016.
Na5AsO5 was prepared from a mixture of Na2O and Na4As2O7 by solid state
reaction at 500 degreesC in closed silver crucibles. The crystal
structure (X-ray powder data, profilematching: Pbcm, a = 596.4(1). b =
1643.3(1), c = 642,1(1)pm, Z = 4. R-p = 0.0764- R-wp = 0.1019) shows
unchanged AsO43--tetrahedra and strings of cis-condensed
ONa6-octahedra. IR and Raman data are given.
Haas, H Jansen, M
Na4SeO5, a novel Pentaoxoselenate(VI) - Synthesis, charakterisation,
and comparison with Na4MoO5
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 627, 2001, 755-760.
Na4SeO5 was prepared by high pressure solid state reaction at 500
degreesC and at a hydrostatic pressure of 2.5 Gpa from a mixture of
Na2O and Na2SeO4 in silver crucibles and Na4MoO5 by solid state
reaction at 450 degreesC from a mixture of Na2O and MoO3. The crystal
structures of both new compounds were solved and refined using X-ray
powder methods (Profilematching Na4SeO5: P (1) over bar, a = 988.3(1),
b = 988.4(1), c = 558.6(l)pm, a = 9625(1)degrees, beta =
96.24(1)degrees, gamma = 113.41(1)degrees, R-p = 0.0783, R-wp = 0,1037.
Profilematching Na4MoO5: pi, a = 999.5(1), b = 1002.0(1), c = 565.1(1)
pm, Rp = 0.0623, alpha = 96.54(1)degrees, beta = 96.29(1)degrees, gamma
= 113.35(1)degrees, R-p = 0.0623, R-wp = 0.0867), Both compounds
contain novel XO54- anions of approximately tetragonal pyramidal shape.
The crystal structures are consistent with spectroscopic data (IR,
Wannek, C Harbrecht, B
Phase equilibria in the palladium-rich part of the gallium-palladium
system. The crystal structures of Ga3Pd7 and Ga1-xPd2+x
JOURNAL OF ALLOYS AND COMPOUNDS 316, 2001, 99-106.
The phase relations between the palladium-rich phases of the
gallium-palladium system are clarified by combining preparative
methodologies with powder X-ray diffraction and thermochemical
analyses. A modified phase diagram of the palladium-rich part of the
system is presented. The structure of Ga3Pd7, decomposing
peritectoidally at 881(2)degreesC, was determined by powder X-ray
diffraction and refined by a Rietveld profile fit. Ga3Pd7 adopts a new
structure type with monoclinic space group symmetry: C2/m, Z = 2, a =
1359.46(2) pm, b=405.510(5) pm, c=544.339(6) pm, beta
=105.2219(7)degrees, wR(p) = 0.082. The structure can be seen as a
strongly distorted, ordered variant of a respective GaxPd1-x fcc solid
solution. It comprises two structural motifs: layers of columns of
fused (GaPd6/2)(2) prisms are formally separated by equiatomic GaPd
layers. The impact of the composition on the structure of Co2Si-type
Ga1-xPd2+x was studied. There exists a symmetry relation between the
cubic close-packed arrangement of atoms and the structures of the
Co2Si-type branch of AB(2) phases with Pearson symbol oP12 and space
group symmetry Pnma.
Van Tendeloo, G Garlea, O Darie, C
Bougerol-Chaillout, C Bordet, P
The fine structure of YCuO2+x delafossite determined by synchrotron
powder diffraction and electron microscopy
JOURNAL OF SOLID STATE CHEMISTRY 156, 2001, 428-436.
YCuO2 delafossite crystallizes into two stacking variants; hexagonal 2H
or rhombohedral 3R, depending on the preparation conditions. The
structure of the fully oxygenated material YCuO2.50 has been determined
as orthorhombic (a(O) = 6.1961 Angstrom; b(O) = 11.2158 Angstrom; c(O)
= 7.1505 Angstrom; space group Pnma). The structure is based on the
hexagonal 2H structure (a(O) = a(H)root3; b(O) = c(H); c(O) = 2a(H)).
Upon incomplete oxidation, a different YCuOZ phase with ideal
composition YCuO2.33 and lattice parameters a(H root)3, a(H)root3, c(H)
is also formed. Diffraction patterns are often very complex because of
the presence of planar defects and intergrowth of both phases. Under
electron beam irradiation, oxygen is released from the structure and
one phase gradually transforms into the other.
Boy, I Stowasser, F Schafer, G Kniep,
NaZn(H2O)(2)[BP2O8] . H2O: A novel open-framework borophosphate
and its reversible dehydration to microporous sodium zincoborophosphate
Na[ZnBP2O8] . H2O with CZP topology
CHEMISTRY-A EUROPEAN JOURNAL 7, 2001, 834-839.
Crystals of NaZn(H2O)(2)[BP2O8]. H2O were grown under mild hydrothermal
conditions at 170 degrees C. The crystal structure (solved by X-ray
single-crystal methods: hexagonal. P6(1)22 (no. 178). a = 946.2(2). c =
158.3.5(1) pm. V = 1227.8(4) 10(6) pm(3). Z = 6) exhibits a chiral
octahedral-tetrahedral framework related to the CZP topology and
contains helical ribbons of corner-linked berate and phosphate
tetrahedra. Investigation of the thermal behavior up to 180 degrees C
shows a (reversible) dehydration process: this leads to the microporous
compound Na[ZnBP2O8].H2O. which has the CZP topology. The crystal
structure of Na[ZnBP2O8].H2O was determined by X-ray powder diffraction
by using a combination of simulated annealing, lattice-energy
minization, and Rietveld refinement procedures (hexagonal, P6(1)22 (no.
178), a = 954.04(2), c = 1477.80(3) pm, V = 1164.88(5) . 106 pm(3), Z =
6). The essential structural difference caused by the dehydration
concerns the coordination of Zn3+ changing from octahedral to
Amoros, P Marcos, MD Roca, M Alamo, J Beltran-Porter, A Beltran-Porter, D
Crystal structure of a new polytype in the V-P-O system: is omega-VOPO4
a dynamically stabilised metastable network?
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 62, 2001, 1393-1399.
omega -VOPO4 has been prepared by thermal decomposition of different
oxovanadium hydrogen phosphates, namely VO(HPO4) nH(2)O (n = 2(alpha),
2(beta) and 4) and beta -NH4(VO2)(HPO4). The omega -VOPO4 phase only
remains well crystallised at relatively high temperatures. Its crystal
structure has been determined ab initio from X-ray powder diffraction
data collected at 4750C. The cell is tetragonal (space group P4(2)/mmc)
with a = 4.8552(3) Angstrom and c = 8.4301(6) Angstrom. Starting
positional parameters were obtained by direct methods, and the
structure was refined using Rietveld profile refinement principles.
Disorder of two oxygen sublattices is observed. To rationalise some
features of the crystal structure of this new phase, a dynamic model is
proposed and discussed.
Kongshaug, KO Fjellvag, H Lillerud, KF
The synthesis and characterization of a new manganese phosphate
templated by piperazine
JOURNAL OF SOLID STATE CHEMISTRY 156, 2001, 32-36.
An organically templated manganese phosphate, Mn-6(H2O)(2)
(HPO4)(4)(PO4)2 .C4N2H12.H2O, has been synthesized hydrothermally and
characterized by synchrotron powder X-ray diffraction,
thermogravimetric analysis, and magnetic measurements, The compound is
structurally closely related to both a magnesium phosphate and an iron
phosphate, and crystallizes in the triclinic space group P-1 (No, 2)
with a = 12.81926(12) Angstrom, b = 15,87361(20) Angstrom, c =
6.47912(7) Angstrom, a = 99.8660(11)degrees, beta = 90,3913(10)degrees,
gamma = 103.4265(9)degrees, V = 1261.928(25) Angstrom (3), and Z = 2,
The structure consists of anionic sheets of manganese phosphate
separated by piperazinium cations and water molecules, The basic
building unit of the inorganic layers is a hexamer of edge-sharing Mn
polyhedra. Magnetic susceptibility measurements and bond valence
calculations confirm the assignment of high-spin Mn2+ (d(5)) in the
A New Polymorph of ZrW2O8 Synthesized at High
Pressures and High Temperatures
A. Grzechnik, W. A. Crichton, K. Syassen, P. Adler, and M. Mezouar
CHEMISTRY-OF-MATERIALS. NOV 2001; 13 (11) 4255-4259
ZrW2O8, P-62m, synchrotron data,
DICVOL, Direct methods/Patterson/Global optimization, GSAS
In situ structure solution of sulphur at 3
GPa and 400 °C
Crichton, W. A., Vaughan, G. M. B., and Mezouar, M.
Z. Kristallogr. 216 (2001) 417–419.
The structure of a 2-chain helical form of sulphur with 9 atoms per unit-cell has been determined from powder synchrotron x-ray diffraction data obtained at 3 GPa and 400 degreesC, using a combination of global optimization, simulated annealing and Rietveld refinement techniques. P3(2)21 (no. 154)
Structures of the polymer electrolyte complexes
PEO6 : LiXF6 (X = P, Sb), determined from neutron powder diffraction data
Gadjourova-Z; Marero-DM; Andersen-KH; Andreev-YG; Bruce-PG
CHEMISTRY-OF-MATERIALS. APR 2001; 13 (4) : 1282-1285
PEO6:LiPF6 and PEO6:LiSbF6 structures have been obtained from powder diffraction data collected from deuterated molecules on the OSIRIS neutron powder diffractometer at ISIS, Rutherford Appleton Laboratory.
Structural development during deformation of
polyurethane containing polyhedral oligomeric silsesquioxanes (POSS) molecules
Fu-BX; Hsiao-BS; Pagola-S; Stephens-P; White-H; Rafailovich-M; Sokolov-J; Mather-PT; Jeon-HG; Phillips-S; Lichtenhan-J; Schwab-J
POLYMER-. JAN 2001; 42 (2) : 599-611
The crystal structures of two different POSS molecules were first determined by X-ray powder diffraction analysis, yielding a rhombohedral cell
Ab initio structure solution of BaFeO2.8-delta
a new polytype in the system BaFeOy (2.5 <= y <= 3.0) prepared from
the oxidative thermal decomposition of BaFe[(CN)(5)NO].3H(2)O
Gomez-MI; Lucotti-G; de-Moran-JA; Aymonino-PJ; Pagola-S; Stephens-P; Carbonio-RE
JOURNAL-OF-SOLID-STATE-CHEMISTRY. AUG 2001; 160 (1) : 17-24
BaFeO2.8-delta The structure was solved ab initio by high-resolution synchrotron X-ray powder diffraction and refined by Rietveld analysis
Structural investigation by multinuclear solid
state NMR and X-ray diffraction of as-synthesized, dehydrated, and calcined
Roux-M; Marichal-C; Paillaud-JL; Fernandez-C; Baerlocher-C; Chezeau-JM
JOURNAL-OF-PHYSICAL-CHEMISTRY-B. SEP 27 2001; 105 (38) : 9083-9092
AlPO4-SOD The structure of the calcined material solved by powder XRD is in agreement with the NMR data.
Structural transformations in zopiclone
Shankland-N; David-WIF; Shankland-K; Kennedy-AR; Frampton-CS; Florence-AJ
CHEMICAL-COMMUNICATIONS. 2001; (21) : 2204-2205
Solid-state transformations of zinc 1,4-benzenedicarboxylates
mediated by hydrogen-bond-forming molecules
Edgar-M; Mitchell-R; Slawin-AMZ; Lightfoot-P; Wright-PA
CHEMISTRY-A-EUROPEAN-JOURNAL. DEC 3 2001; 7 (23) : 5168-5175
The crystal structures of the mono- and dihydrates [Zn(bdc)(H2O)] and [Zn(bdc)(H2O)(2)] have been determined ab initio from powder X-ray diffraction data (both compounds monoclinic: C2/c).
Charge-transfer complexes of metal dithiolenes,
part XXVII - Chiral metal-dithiolene/viologen ion pairs: Synthesis and
Kisch-H; Eisen-B; Dinnebier-R; Shankland-K; David-WIF; Knoch-F
CHEMISTRY-A-EUROPEAN-JOURNAL. FEB 2 2001; 7 (3) : 738-748
Porous poly(D,L-lactide) and poly(D,L-lactide-co-glycolide)
produced by thermal salt elimination from halogenocarboxylates
Siedler-M; Kitchin-SJ; Harris-KDM; Lagoa-ALC; Diogo-HP; da-Piedade-MEM; Epple-M
JOURNAL-OF-THE-CHEMICAL-SOCIETY-DALTON-TRANSACTIONS. 2001; (21) 3140-3148
Hydrothermal synthesis and ab initio structural
resolution from X-ray powder diffraction of a new open framework Cu(II)
Riou-Cavellec-M; Sanselme-M; Guillou-N; Ferey-G
INORGANIC-CHEMISTRY. FEB 12 2001; 40 (4) : 723-725
Na[Cu(O3P-(CH2)(2)-CO2)], or MIL-39 structure was determined from X-ray powder diffraction. P21/m.
Synthesis and structures of a layered and a
tubular antimony(III) phosphonate
Adair-BA; Guillou-N; Alvarez-M; Ferey-G; Cheetham-AK
JOURNAL-OF-SOLID-STATE-CHEMISTRY. DEC 2001; 162 (2) : 347-353
NH4(SbO)(3)(CH3PO3)(2) solved from powder X-ray diffraction data, P-1
4-(Phenyldiazenyl)naphthalen-1-amine and its
Yatsenko-AV; Chernyshev-VV; Paseshnichenko-KA; Schenk-H
ACTA-CRYSTALLOGRAPHICA-SECTION-C-CRYSTAL-STRUCTURE-COMMUNICATIONS. MAR 2001; 57 Part 3 295-297
(4-aminonaphthalen-1-yl)phenyldiazenium chloride, C16H14N3+. Cl-,
Alternation of melting points in odd- and even-numbered
van-Langevelde-A; Peschar-R; Schenk-H
CHEMISTRY-OF-MATERIALS. MAR 2001; 13 (3) : 1089-1094
beta -1,2,3-tris(tridecanoyl)glycerol (beta -C13C13C13) has been determined from high-resolution synchrotron X-ray powder diffraction data. Grid search and Rietveld refinement have been used to determine and refine the structure, respectively.
Thermal isomerization pathway of 1-(4-nitrophenyl)-2-phenylimino-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile
discovered by laboratory powder data
Chernyshev-VV; Tafeenko-VA; Ryabova-SY; Sonneveld-EJ; Schenk-H
ACTA-CRYSTALLOGRAPHICA-SECTION-C-CRYSTAL-STRUCTURE-COMMUNICATIONS. AUG 2001; 57 Part 8 982-984
4-Chloro-2-(phenyldiazenyl)phenol from powder
data: a form stable at room temperature
Yatsenko-AV; Paseshnichenko-KA; Schenk-H
ACTA-CRYSTALLOGRAPHICA-SECTION-E-STRUCTURE-REPORTS-ONLINE. DEC 2001; 57 Part 12 O1154-O1157
Polymorphism and hydration of zopiclone - Determination
of crystal structures, and thermodynamic studies as a function of temperature
and water vapor pressure
Giovannini-J; Ceolin-R; Perrin-MA; Toscani-S; Louer-D; Leveiller-F
JOURNAL-DE-PHYSIQUE-IV. DEC 2001; 11 (PR10) 93-97
Novel silicate anion: Si8O2212-. Hydrothermal
synthesis and X-ray powder structure of three new niobium silicates
Salvado-MA; Pertierra-P; Garcia-Granda-S; Khainakov-SA; Garcia-JR; Bortun-AI; Clearfield-A
INORGANIC-CHEMISTRY. AUG 13 2001; 40 (17) : 4368-4373
Synthesis and structural study of K2PbSi3O9
. H2O with the structure of kostylevite
Pertierra-P; Salvado-MA; Garcia-Granda-S; Garcia-JR; Bortun-AI; Bortun-LN; Clearfield-A
MATERIALS-RESEARCH-BULLETIN. FEB-MAR 2001; 36 (3-4) : 717-725
K2PbSi3O9.H2O, was synthesized under mild hydrothermal conditions. The crystal structure was solved by powder X-ray diffraction data.. Space group P2(1)/n. This compound represents a monoclinic version of the better-known orthorhombic members of the family.
Structure and magnetism of a polycrystalline
transition-metal soap: CoII[OOC(CH2)10COO)](H2O)2,
J.M.Rueff, N.Masciocchi, P.Rabu, A.Sironi and A.Skoulios,
Eur.J.Inorg.Chem., (2001), 2843.
Extended polymorphism in copper(II) imidazolate
polymers: a spectroscopic and XRPD structural study,
N.Masciocchi, S.Bruni, E.Cariati, F.Cariati, S.Galli and A.Sironi,
Inorg.Chem., (2001), 40, 5897.
Metal Imidazolato Complexes. Synthesis, Characterization
and X-ray Powder Diffraction Studies of Group 10 Coordination Polymers,
N.Masciocchi, G.A.Ardizzoia, G. La Monica, A.Maspero, S.Galli, A.Sironi,
Inorg.Chem., (2001), 40, 6983.
(Pigment Orange 2) from powder data
Yatsenko AV, Paseshnichenko KA, Chernyshev VV, Schenk H
Acta Cryst. E57 (2001) 01152-01153.
Crystal structure of a rigid ferrocene-based
macrocycle from high resolution X-ray powder diffraction
Dinnebier RE, Ding L, Ma KB, Neumann MA, Tanpipat N, Leusen FJJ, Stephens PW, Wagner M
Organometallics 20 (2001) 5642-5647.
Ferroelectric alignment of NLO chromophores
in layered inorganic lattices - structure of a stilbazolium metal-oxalate
from powder diffraction data
Evans JSO, Benard S, Yu P, Clement R
Chem. Mater. 13 (2001) 3813-3816.
A combination of X-ray single crystal diffraction
and Monte Carlo structure solution from X-ray powder diffraction data in
a structural investigation of 5-bromonicotinic acid and solvates thereof
Åakeroy CB, Beatty AM, Tremayne M, Rowe DM, Seaton CC
Cryst. Growth Des 1 (2001) 377-382
Crystal structure solution of the dark red,
lighy red and orange polymorphs of 5-methyl-2-[(2-nitro-4-methylphenyl)amino]-3-thiophenecarbonitrile
by high resolution X-ray powder diffraction and simulated annealing techniques
Pagola S, Stephens PW, He X, Byrn SR
Mater Sci Forum 378-381 (2001) 789-794.
Tetramorphism of fananserine : p, T diagram
and stability hierarchy from crystal structure determination and thermodynamic
Giovannini J, Ter Minassian L, Ceolin R, Toscani S, Perrin MA, Louër D, Leveiller F
J. Phys. IV 11 (2001) 123-126.
Ab initio crystal structure determination of
three pharmaceutical compounds from X-ray powder diffraction data
Giovannini J, Perrin MA, Louër D, Leveiller F
Mater Sci. Forum 378-381 (2001) 582-587.
Structural rationalization directly from powder
diffraction data : intermolecular aggregation in 2-(methylsulfonyl)ethyl
Albesa-Jové D, Tedesco E, Harris KDM, Johnston RL, Cheung EY
Cryst. Growth Des. 1 (2001) 425-428.
Structural aspects of high-efficiency blue-emitting
2,5-bis(trimethylsilyl)thiophene-S,S-dioxide and related materials
Tedesco E, Kariuki BM, Harris KDM, Johnston RL, Padova O, Barbarella G, Marseglia EA, Gigli G, Cingolani R
J. Solid State Chem. 161 (2001) 121-128.
J-aggregates granting giant second-order NLO
responses in self-assembled hybrid inorganic-organic materials
CARIATI-E; UGO-R; CARIATI-F; ROBERTO-D; MASCIOCCHI-N; GALLI-S; SIRONI-A
Advanced-Materials. 2001; 13 (22) : 1665-1668+1655
hybrid inorganic-organic material DAMS*Cu5I6. Ab-initio XRPD structure determination explains this through the presence of cationic guest J-aggregates between Cu-defective anionic host CuI slabs.
Structure determination from powder diffraction
data and thermal behaviour of layered lead nitrate oxalate hydrate, Pb2(NO3)2(C2O4).2H2O
BOUDAREN-Chaouki; AUFFREDIC-Jean-Paul; BENARD-ROCHERULLE-Patricia; LOUER -Daniel
Solid-state-sciences. 2001; 3 (8) : 847-858
Pb2(NO3)2(C2O4).2H2O, P21/c, solved from powder diffraction data collected using a monochromatic radiation from a conventional X-ray source.
Lead zirconium oxalates: ab initio crystal
structure determination, water -vapour-pressure dependence, thermal behaviour
Boudaren,-C.; Louer,-M.; Auffredic,-J.--P.; Louer,-D.
Materials-Science-Forum. 2001; 378-381 pt. 2: 588-93
Ab initio crystal structure determination and
thermal behaviour of a large -pore, 24-membered ring, zeolitic Nickel(II)
Guillou,-N.; Forster,-P.-M.; Gao,-Q.; Cheetham,-A.-K.; Ferey,-G.
Materials-Science-Forum. 2001; 378-381 pt. 2: 576-81
The crystal structure of 3,5-diisopropyl-4-nitropyrazole
from X-ray powder diffraction data.
Ochando LE, Amigo JM, Rius J, Louer D, Fontenas C, Elguero J.
J Mol Struct 2001;562:11–7.
Structural rationalization directly from powder
diffraction data: Intermolecular aggregation in 2-(methylsulfonyl)ethyl
Jove-DA; Tedesco-E; Harris-KDM; Johnston-RL; Cheung-EY
CRYSTAL-GROWTH-AND-DESIGN. NOV-DEC 2001; 1 (6) : 425-428
2-(methylsulfonyl)ethyl succinimidyl carbonate. The structure determination was carried out directly from powder X-ray diffraction data, using the genetic algorithm technique for structure solution, followed by Rietveld refinement.
A zinc phosphate with laminar structure: (ZnPO4)(4)(H2PO4)(2)(C4N2H14)(2)
MICROPOROUS-AND-MESOPOROUS-MATERIALS. 42 (2001) 59-65
The crystal structure was solved from powder data and exhibits triclinic symmetry
Mu-13: a new AlPO4 prepared with 4,13-diaza-18-crown-6
as a structuring agent
Paillaud-JL; Caullet-P; Schreyeck-L; Marler-B
MICROPOROUS-AND-MESOPOROUS-MATERIALS. 42 (2001) 177-189
Al90P90O360 . 6(K22)(2+) . 12(OH)(-) . 11H(2)O, R -3c,
Structure determination from powder data revealed a clathrate-like framework structure
Powder diffraction study on solid ozone
SOLID-STATE-SCIENCES. 3 (2001) 195-202
solid ozone, Pbca,
was determined from conventional X-ray and high resolution neutron powder diffraction data.
Syntheses, vibrational spectroscopy, and crystal
structure determination from X-ray powder diffraction data of alkaline
earth dicyanamides M[N(CN)(2)](2) with M = Mg, Ca, Sr, and Ba
Jurgens-B; Irran-E; Schnick-W
JOURNAL-OF-SOLID-STATE-CHEMISTRY. 157 (2001) 241-249
Ca[N(CN)(2)](2) and Sr[N(CN)(2)](2), C2/c
and Ba[N(CN)(2)](2) , Pnma
Structure solution of hydrogen bonded molecular
solids from powder diffraction data
Tremayne-M; Maclean-EJ; Glidewell-C
MOLECULAR-CRYSTALS-AND-LIQUID-CRYSTALS. 356 (2001)215-225
1:1 adduct of hexamethylenetetramine and 1,2,3-trihydroxybenzene
direct space structure solution approach using the Monte Carlo method and confirmed by Rietveld refinement.
The determination of the crystal structure
of anhydrous theophylline by X-ray powder diffraction with a systematic
search algorithm, lattice energy calculations, and C-13 and N-15 solid-state
NMR: A question of polymorphism in a given unit cell
Smith-EDL; Hammond-RB; Jones-MJ; Roberts-KJ; Mitchell-JBO; Price-SL; Harris-RK; Apperley-DC; Cherryman-JC; Docherty-R
JOURNAL-OF-PHYSICAL-CHEMISTRY-B 105 (2001) 5818-5826
theophylline (3,7-dihydro-1,3-dimethyl- 1H-purine-2,6-dione), A systematic search of direct space was employed to assess every possible packing arrangement of the asymmetric unit within the experimentally determined unit cell. Trial structures were ranked in terms of calculated lattice energy and weighted residuals from a comparison of calculated and experimental X-ray diffraction profiles.
X-ray mapping in heterocyclic design: IV. Crystal
structure determination of 3-(p-nitrobenzoyl)-2-oxooxazolo[3,2-a]pyridine
from powder diffraction data
Rybakov-VB; Zhukov-SG; Babaev-EV; Sonneveld-EJ
CRYSTALLOGRAPHY-REPORTS. 46 (2001) 385-388
3-(p-nitrobenzoyl)-2-oxooxazolo[3,2-a]pyridine, P2(1)/n. The structure is solved by a modified Monte Carlo method and refined by the Reitveld method.
Ab initio structure determination of a small-pore
framework sodium stannosilicate
Ferreira-A; Lin-Z; Rocha-J; Morais-CM; Lopes-M; Fernandez-C
INORGANIC-CHEMISTRY. 40 (2001) 3330-3335
Na2SnSi3O9. 2H(2)O (AV-10), C222(1),
Synthesis and crystal structure determination
of 6-phenyl-5-phenylsulfonyl-1,2,3,4-tetrahydropyrimidine-2-thione from
neutron powder diffraction data
V. Rybakov, V.V. Chernyshev, V.A. Tafeenko, A. D. Shutalev, A. I. Kurbakov, V.A. Trounov
Zeitschrift für Kristallographie, 2001, Volume 216, Issue 12, p. 629-632.
C14H13N2S2O2; space group P21/a; Z=4; a=17.396(1)Å, b=5.887(1) Å, c=15.665(2) Å, β=104.89(1)o) have been determined and refined from neutron powder diffraction data using grid search and a Rietveld procedures.
Synthesis, structure determination and characterization
of a new layered aluminophosphate templated by piperazinium ions
Tuel-A; Gramlich-V; Baerlocher-C
MICROPOROUS-AND-MESOPOROUS-MATERIALS. 46 (2001) 57-66
(C4N2H12)(4.5)[Al3P4O16](3) (.) 5H(2)O, P2(1)/c
Solving complex zeolite structures from powder
McCusker-LB; Baerlocher-C; Grosse-Kunstleve-R; Brenner-S; Wessels-T
CHIMIA 55 (2001) 497-504
UTD-1F, with 117 atoms in the asymmetric unit, using the texture approach.
Two new organo-inorganic hybrid compounds:
Nitrilophosphonates of aluminum and copper
Cabeza-A; Bruque-S; Guagliardi-A; Aranda-MAG
JOURNAL-OF-SOLID-STATE-CHEMISTRY. 160 (2001) 278-286
Structure determination of the [Fe(teec)(6)](BF4)(2)
metal complex from laboratory and synchrotron X-ray powder diffraction
data with grid-search techniques
Dova-E; Stassen-AF; Driessen-RAJ; Sonneveld-E; Goubitz-K; Peschar-R; Haasnoot-JG; Reedijk-J; Schenk-H
ACTA-CRYSTALLOGRAPHICA-B57 (2001) 531-538
[Fe(tecc)(6)](BF4)(2), hexa[1-(2-chloroethyl)tetrazole] iron(II) di(borotetrafluoride), grid-search techniques of the program suite MRIA.
C1=45 independent atoms (including H); Nc=108 (x,y,z refined parameters); Method:Grid search; C3 = 2, C4 = 9 (torsions), C5= 9 (translation+rotation), C6 = 9 (torsions); Rad: synchrotron, 1155hkl used in the RR with soft restraints.
Structure determination of two organometallic
complexes from powder data using grid-search techniques
Dova,-E.; Goubitz,-K.; Driessen,-R.; Sonneveld,-E.; Chernyshev,-V.; Schenk, -H.
Materials-Science-Forum. 2001; 378-381 pt. 2: 798-801
[Re(PPh/sub 3/)/sub2/(CO)/sub 2/(DBQ)]/sup +/.PF/sub 6//sup -/ (DBQ = 3,5-di-tert.butyl-benzoquinone) and
[Fe(teeC)/sub 6/]/sup 2+/.2BF/sub 4//sup -/ (teec = 1-(2-chloroethyl)-tetrazole) -from now on Re- and Fe-complex respectively- have been determined from Guinier-camera powder data, using the grid -search techniques performed by the program MRIA.
X-ray and TEM studies of CdTeMoO6 and CoTeMoO6:
A new superstructure of fluorite type with cation and anion deficiencies
(square CoTeMo)(square O-2(6))
JOURNAL-OF-SOLID-STATE-CHEMISTRY. 160 (2001) 401-408
CdTeMoO6 , P42(1)m,
Ab initio structure determination of BiPb2VO6
from powder diffraction data
Evans-IR; Howard-JAK; Withers-RL; Evans-JSO
CHEMICAL-COMMUNICATIONS. OCT 7 2001; (19) : 1984-1985
BiPb2VO6 has been determined from powder diffraction data using a combination of direct methods and the novel approach of applying simulated annealing methods simultaneously to X-ray and neutron data; its crystal structure is one of the more complex to be solved ab initio from powder diffraction data.
Hydrothermal synthesis and structure determination
from powder data of new three-dimensional titanium(IV) diphosphonates Ti(O3P-(CH2)(n)-PO3)
or MIL-25(n) (n=2,3)
INORGANIC-CHEMISTRY. 40 (2001): 5350-5353
Ti(O3P-(CH2)(n)-PO3) or MIL-25(n) (n = 2, 3)
A linear DABCO templated fluorogallophosphate:
synthesis and structure determination from powder diffraction data of Ga(PO4H)2(F).[N2C6H14]
Bonhomme-F; Thoma-SG; Nenoff-TM
JOURNAL-OF-MATERIALS-CHEMISTRY. 11 (2001) 2559-2563
Structure determination of two metal-organic
complexes from high-resolution synchrotron powder diffraction data
Dova-E; Goubitz-K; van-Langevelde-A; Driessen-R; Mahabiersing-T; Blaauw-R; Peschar-R; Schenk-H
JOURNAL-OF-SYNCHROTRON-RADIATION. 8 (2001) 1186-1190
[1,2-bis(2,6-diisopropylphenylimino)acenaphthene-N, N']carbonylchlororhodium(I) , Pbca, Pbca[N,N'-ethylene-bis(3-methylsalicylideneiminato)-O,N,N',O'](tetrahydrofurfuryl)cobalt(II) , P21/n
Grid-search and Rietveld refinement have been used to determine and refine the structures, respectively. Soft restraints were applied during Rietveld refinement.
Vibrational spectra and normal coordinate analysis
of a weak ligand complex, Co(p-DMABA)(2)Cl-2.2H(2)O
Chen-JX; Yin-P; Zhang-QF; Li-CD; Xin-XQ
SPECTROCHIMICA-ACTA-PART-A-MOLECULAR-AND-BIOMOLECULAR-SPECTROSCOPY. 57 (2001) 2485-2493
Co(p-DMABA)(2)Cl-2. 2H(2)O (p-dimethylaminobenzaldehyde, p-DMABA)
CdBiO2Cl: synthesis and powder structure solution
Kirik-SD; Yakovleva-EG; Shimanskii-AF; Kovalev-YG
ACTA-CRYSTALLOGRAPHICA C57 (2001) 1367-1368
CdBiO2Cl, X-ray powder diffraction techniques, including direct methods for atom location and Rietveld fitting for the final refinement.
Ab inito determination of Bi4.86La1.14O9 monoclinic
structure from powder neutron diffraction data. Characterization of the
related solid solution
Obbade-S; Drache-M; Conflant-P
JOURNAL-OF-SOLID-STATE-CHEMISTRY 162 (2001) 10-19
epsilon -Bi4.86La1.14O9, P2/c,
Ab initio structure determination via powder
PROCEEDINGS-OF-THE-INDIAN-ACADEMY-OF-SCIENCES-CHEMICAL-SCIENCES. 113 (2001) 435-444.
Structure determination of anhydrous acid strontium
oxalate by conventional X-ray powder diffraction
Vanhoyland-G; Van-Bael-MK; Mullens-J; Van-Poucke-LC
POWDER-DIFFRACTION. 16 (2001) 224-226.
Sr(HC2O4). (1)/(2)(C2O4) , P 2(1)/c
Trimerization of alkali dicyanamides M[N(CN)(2)]
and formation of tricyanomelaminates M-3[C6N9] (M = K, Rb) in the melt:
Crystal structure determination of three polymorphs of K[N(CN)(2)], two
of Rb[N(CN)(2)], and one of K-3[C6N9] and Rb-3[C6N9] from X-ray powder
Irran-E; Jurgens-B; Schnick-W
CHEMISTRY-A-EUROPEAN-JOURNAL. 7 (2001) 5372-5381
The crystal structures of all phases were determined by powder diffraction methods and were refined by the Rietveld method.
alpha -K[N(CN)(2)], Pbcm,
gamma -K[N(CN)(2)], Pnma,
Ab initio structure determination of a peptide
beta-turn from powder X-ray diffraction data
Tedesco-E; Harris-KDM; Johnston-RL; Turner-GW; Raja-KMP; Balaram-P
CHEMICAL-COMMUNICATIONS. (2001) 1460-1461.
peptide Piv-Pro-Gly-NHMe, genetic algorithm technique for structure solution,
Disordered crystal structure of pentamethylcyclopentadienylsodium
as seen by high-resolution X-ray powder diffraction
C. Tedesco, R. E. Dinnebier, F. Olbrich and S. van Smaalen
Acta Cryst. B57 (2001) 673-679
Structure determination of 4,4'-trimethylenedipyridine
from powder diffraction data
Tedesco,-E.; Dhillon,-S.-S.; Harris,-K.-D.-M.; Johnston,-R.-L.; Turner,-G.-W.; Kariuki,-B.-M.
Materials-Science-Forum. 2001; 378-381 pt. 2: 784-8
The structure was solved using our Genetic Algorithm technique, in which a population of trial structures evolves through well-defined procedures for mating, mutation and natural selection, and refined by Rietveld refinement.
Ab-initio determination of La2Mo4O15 crystal
structure from X-rays and neutron powder diffraction
F. Dubois, F. Goutenoire, Y. Laligant, E. Suard and P. Lacorre,
J. Solid State Chem. 159 (2001) 228-233.
La2Mo4O15, P21/n, C1=21, Nc=84, C2=4, XC12,N/
TREOR, FULLPROF, EQUI, SHELXS (DM),, FULLPROF
Ab initio structure determination of lanthanum
cyclo-tetratungstate alpha-La2W2O9 from X-ray and neutron powder diffraction
Y. Laligant, A. Le Bail and F. Goutnoire
J. Solid State Chem. 159 (2001) 223-227.
alpha-La2W2O9, P-1, C1=13, Nc=39, C2=4, XC12,N /
TREOR, FULLPROF, EQUI, SHELXS (DM), ESPOIR, FULLPROF
La and W by direct methods from X-ray data, O atoms by simulated annealing (ESPOIR) from neutron data
Structural study of cadmium hydroxide sulfates.
VI. The layer structure of Cd4SO4(OH)6.1.5H2O studied from X-ray powder
and single-crystal diffraction data
D. Louër, J. Rius, P. Bénard-Rocherullé and M. Louër,
Powder Diffraction 16 (2001) 86-91.
Cd4SO4(OH)6.1.5H2O, P63, XC1 /
DICVOL, XLENS, FULLPROF
Also determined from a thin tabular single crystal
Hydrogen bond network of the layered phosphates
gamma-Zr(H2PO4)(PO4)2 H2O and gamma-Hf(H2PO4)(PO4)2 H2O determined by neutron
M. A. Salvado, P. Pertierra, S. Garcia-Granda, L. M. Barcina, R. Llavona and J. Rodriguez
Zeitschrift fuer Kristallographie Volume: 216 (2001)
Metabolic pathways of dithiocarbamates from
laboratory powder diffraction data
V. V. Chernyshev, K. A. Paseshnichenko, V. A. Makarov, E. J. Sonneveld and H. Schenk
Acta Cryst. C57 (2001) 72-75.
Decafluoroquarterphenyl - crystal and molecular
structure solved from X-ray powder data
L. Smrcok, B. Koppelhuber-Bitschnau, K. Shankland, W. I. F. David, D. Tunega and R. Resel
Z. Kristallogr. 216 (2001) 63-66.
Decafluoroquarterphenyl, I2/a, ,,, CoKa1 /
DASH, Gaussian95 for some quantum chemistry, FullProf to refine
Structure of beta-trimyristin and beta-tristearin
from high-resolution X-ray powder diffraction data
A. van Langevelde, R. Peschar and H. Schenk
Acta Cryst. (2001). B57, 372-377
beta-1,2,3-tritetradecanoylglycerol (beta-trimyristin or beta-MMM)
beta-1,2,3-trioctadecanoylglycerol (beta-tristearin or beta-SSS)
synchrotron, grid-search techniques
Structure determination and refinement of acid
strontium oxalate from X-ray and neutron powder diffraction
Vanhoyland G; Bouree F; Van Bael MK; Mullens J; Van Poucke LC
JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 157, Iss 2, pp 283-288
Sr(HC2O4)-1/2(C2O4)-H2O, P2(1)/n, C1=14, Nc = 42, C2 = 11, XC1 + N/TREOR-97 and DICVOL-91, EXTRA, EQUI, SIRPOW-92 (DM), GFOURIER, FULLPROF
Crystal structure of a helix layered silicate
containing tetramethylammonium ions in sodalite-like cages
Ikeda T; Akiyama Y; Izumi F; Kiyozumi Y; Mizukami F; Kodaira T
CHEMISTRY OF MATERIALS 2001, Vol 13, Iss 4, pp 1286-1295
Application of simulated annealing approach
for structure solution of molecular crystals from X-ray laboratory powder
Zhukov SG; Chernyshev VV; Babaev EV; Sonneveld EJ; Schenk H
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2001, Vol 216, Iss 1, pp 5-9
Structural aspects of the solid-state polycondensation
reaction in alkali 4-halogenomethylbenzoates
Herzberg O; Ehrenberg H; Kitchin SJ; Harris KDM; Epple M
JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 156, Iss 1, pp 61-67
Ab initio structure determination of new compound
He M; Chen XL; Lan YC; Li H; Xu YP
JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 156, Iss 1, pp 181-184
OH-F disorder in non-centrosymmetric Zn-2(BO3)(OH)(0.75)F-0.25:
ab initio structure determination and NMR study; comparison with tridymite
and fluoride borates
Corbel G; Suard E; Emery J; Leblanc M
JOURNAL OF ALLOYS AND COMPOUNDS 2001, Vol 315, Iss 1-2, pp 285, 287-295.
Crystal structure of 5'-phenyl-1,1':3',1''-terphenyl-4-carboxylic
acid, a 27 atoms organic compound by powder method
W. Lasocha, J. Czapkiewicz and P. Milart and H. Schenk
Zeitschrift fuer Kristallographie 216 (2001)
The crystal structure of sodium oxamate NaC2O3NH2
from powder diffraction data
R. B. Helmholdt, E. J. Sonneveld, V. V. Chernyshev and H. Schenk
Zeitschrift fuer Kristallographie 216 (2001)
monohydrate and ammonium 2,4-dinitro-1-naphthalenolate from powder diffraction
A. V. Yatsenko, K. A. Paseshnichenko, V. V. Chernyshev and H. Schenk
Acta Cryst. (2001). C57, 397-399.
Structure determination of two intercalated
compounds VOPO4·(CH2)4O and VOPO4·OH-(CH2)2-O-(CH2)2-OH;
synchrotron powder diffraction and molecular modelling
K. Goubitz, P. Capková, K. Melánová, W. Molleman and H. Schenk
Acta Cryst. (2001). B57, 178-183.
synchrotron powder diffraction and molecular modelling
Ab initio structure determination of monoclinic
2,2-dihydroxymethylbutanoic acid from synchrotron radiation powder diffraction
data: combined use of direct methods and the Monte Carlo method
Y. Tanahashi, H. Nakamura, S. Yamazaki, Y. Kojima, H. Saito, T. Ida and H. Toraya
Acta Cryst. (2001). B57, 184-189.
C6H12O4, , , , Sync/
direct method completed by using Monte Carlo techniques
Crystal structure determination of a series
of small organic compounds from powder data
K. Goubitz, E. J. Sonneveld and H. Schenk
Z. Kristallogr. 216 (2001) 176-181.
2,4-di-bromo-aniline (A; C6H5NBr2), P212121
4-iodo-anisole (B; C7H7OI), Pca21
2-iodo-benzenemethanol (C; C7H7OI), P21/n
2-amino-benzothiazole (D; C7H6N2S) and 2-amino, P21/c
5-bromo-pyridine (E; C5H5N2Br), P21/c
Grid search and Rietveld refinement have been used to determine the structures. All compounds were measured on a Guinier camera. In addition, the structure of compound (A) was confirmed by single-crystal structure determination.
Chiral metal-dithiolene/viologen ion pairs
- Synthesis and electrical conductivity
H. Kisch, B. Eisen, R. Dinnebier, K. Shankland, W.I.F. David and Falk Knoch
Chem. Eur. J. 7 (2001) 738-748.
ITO, Simulated annealing DASH, GSAS
Crystal structure of the complex
of 1,8-bis(dimethylamino)-naphthalene with p-nitrosophenol by powder diffraction
W. Lasocha, P. Milart, A. Rafalska-Lasocha and H. Schenk
Z. Kristallogr. 216 (2001)
The Crystal and Molecular Structures
M. Brunelli, A.N. Fitch, A. Jouanneaux and A.J. Mora,
Z. Kristallogr. 216 (2001) 51-55.
Crystal structure determination
of p-bromoaniline using laboratory X-ray powder diffraction data
Materials-Science-Forum. 2001; 378-381 pt. 2: 795-7
High-pressure structures of alpha and delta-ZrMo2O8
A.M. Krogh Andersen and S. Stefan Carlson,
Acta Cryst. B57 (2001) 20-26.
delta-ZrMo2O8, C2/m, C1=5, Nc=9, C2=5, Sync /
DICVOL91, EXPO, EQUI, DM,, GSAS
Structure of Nd10W22O81
from high-resolution electron microscopy and X-ray powder diffraction
C. Grenthe, A. Guagluardi, M. Sundberg and P.-E. Werner,
Acta Cryst. B57 (2001) 13-19.
Nd10W22O81, Pbcm, C1=33, Nc=77, C2=10, XC1 /
Cell previously known, EXPO, EQUI, PATT, EXPO, DBW3.2S
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Armel Le Bail