Novel aluminium phenyl, benzyl,
and bromobenzylphosphonates: structural characterisation and hydration-dehydration
reactions
Chaplais G; Le Bideau J; Leclercq
D; Mutin H; Vioux A
JOURNAL OF MATERIALS CHEMISTRY
2000, Vol 10, Iss 7, pp 1593-1601
Al(OH)(O3PCH2C6H4Br). H2O, P21/c,
Al(OH)(O3PCH2C6H5). H2O,
Al-2(O3PC6H5)(3). H2O,
INEL diffractometer, DICVOL91,
EXTRA, SIRPOW92, FULLPROF
Crystal Structures of Bicyclic
Organic Molecules
M. Brunelli,A.N. Fitch
and A.J. Mora,
``European Powder Diffraction - EPDIC VI'', eds. R.Delhez
and E.J.Mittemeijer, Materials Science Forum, 321-324 (2000) 1092-1097.
Molecular Crystal Structures from
Powder Diffraction Data: Applications to Pharmaceutical Analysis and to the
Chemistry of Dyes.
V.V. Chernyshev, A.V. Yatsenko, A.N. Fitch, E.J. Sonneveld,
V.A. Makarov and H. Schenk,
Advances in X-ray Analysis, 43 (2000) 299-304.
Structural characterization of three crystalline
modifications of telmisartan by single crystal and high-resolution X-ray
powder diffraction
R.E. Dinnebier, P. Sieger, H. Nar, K. Shankland, W.I.F. David,
J. Pharmaceutical Sciences 89 (2000) 1465-1479.
Ab initio structure determination of new mixed
zirconium hydroxide nitrates ZrM(OH)2(NO3)3 (M = K, Rb) from X-ray powder
diffraction data
Bénard-Rocherullé P. Louër
D.
J. Solid State Chem. 149 (2000) 167-175.
ZrK(OH)2(NO3)3, P21/n, C1=16 , Nc=48 , C2=2,
XC1 /
DICVOL, FULLPROF, EQUI, SHELXS-86 (PATT), SHELXL93,
FULLPROF
ZrRb(OH)2(NO3)3, Pbcn, C1=10 , Nc=22 , C2=2,
XC1 /
DICVOL, FULLPROF, EQUI, SHELXS-86 (PATT), SHELXL93,
FULLPROF
Determination and refinement of the crystal structure
of M2SiAlO5Nv "B-phase" (M = Y, Er, Yb)
Gonon MF. Descamps JC. Cambier F. Thompson DP.
Ceram. Int. 26 (2000) 105-111.
M2SiAlO5N "B-phase" (with M = Y, Yb, Er)
Determination of the crystal structure
of anhydrous sodium dodecyl sulphate using a combination of synchrotron radiation
powder diffraction and molecular modelling techniques
L.A. Smith, R.B. Hammond, K.J. Roberts, D. Machin and
G. McLeod,
J. Molecular Structure 554 (2000) 173-182.
Anhydrous sodium dodecyl sulphate (SDS), P21/c,,, Sync+XC12?/
Molecular modelling techniques, including the use of
a systematic search method to select suitable inter-molecular packing
configurations for subsequent Rietveld refinement.
The room-temperature crystallisation
of a one-dimensional gallium fluorophosphate, Ga(HPO4)2F.H3N(CH2)3NH3·2H2O,
a precursor to three-dimensional microporous gallium fluorophosphates
R.I. Walton, F. Millange, D. O’Hare, A. Le Bail, T.
Loiseau, C. Serre, G. Férey,
Chem. Comm. 3 (2000) 203-204.
Ga(HPO4)2F.H3N(CH2)3NH3·2H2O, ,,, Sync /
Hybrid open frameworks - Hydrothermal
synthesis and structure determination of MIL-33: a new vanadomethylendiphosphonate
intercalating potassium cations
D. Riou, C. Serre and G. Ferey,
International J. Inorg. Materials 2 (2000) 551-556.
MIL-33, C2/m
Structure determination of an
oligopeptide directly from powder diffraction data
E. Tedesco, G.W. Turner, K.D.M. Harris, R.L. Johnston
and B.M. Kariuki,
Angew. Chem. Internatl. Ed. 39 (2000) 4488-4491.
Oligopeptide
genetic-algorithms
Crystal structures of new gallo-borates
MGa2B2O7, M = Sr, Ba
H. Park and J. Barbier,
J. Solid State Chem. 154 (2000) 598-602.
BaGa2B2O7, Cmcm,
Isostructural with SrGa2B2O7
Direct-space structure solution
from laboratory powder diffraction data of an organic cocrystal: 1,2,3-trihydroxybenzene-HMTA
(1/1)
M. Tremayne and C. Glidewell,
Chem. Commun. 24 (2000) 2425-2426.
1,2,3-trihydroxybenzene-hexamethylenetetramine (1/1),
Monte Carlo method.
Powder and single-crystal X-ray
diffraction study of the structure of [Y(H2O)](2)(C2O4)(CO3)(2)
T. Bataille and D. Louer,
Acta Cryst. B56 (2000) 998-1002.
[Y(H2O)](2)(C2O4)(CO3)(2), C2221,,, XC1/
D.M.
Confirmed by additional single-crystal data collected
with a CCD area detector.
Thermally robust metal coordination
polymers: The cobalt, nickel, and zinc pyrimidin-2-olate derivatives
N. Masciocchi, G.A. Ardizzoia,
G. LaMonica, A. Maspero and A. Sironi,
Eur. J. Inorg. Chem. 12 (2000)
2507-2515.
M(pymo)(2) species (M = Co, Ni,
Zn),
Ni(pymo)(2)(H2O)(2.5),
M(pymo)(2)(N2H4)(2),
Integrated experimental and computational
methods for structure determination and characterization of a new, highly
stable cesium silicotitanate phase, Cs2TiSi6O15 (SNL-A)
M. Nyman, F. Bonhomme, D.M. Teter, R.S. Maxwell, B.X.
Gu, L.M. Wang, R?C. Ewing and T.M. Nenoff,
Chem. Mater. 12 (2000) 3449-3458.
Cs2TiSi6O15 (SNL-A), Cc,
Si-29 and Cs-133 NMR, X-ray powder diffraction, and
density functional theory
Neutron diffraction determination
of the magnetic structure of DyFe6Ge6
J.M. Cadogan, D.H. Ryan and I.P.
Swainson,
J. Phys. Condensed Matter 12
(2000) 8963-8971.
DyFe6Ge6, Cmcm,
Magnetic structure by high-resolution
neutron powder diffraction.
Synthesis, structure determination
and characterization of APDAB200, a new aluminophosphate prepared with
1,4-diaminobutane
K. Maeda, A. Tuel, S. Caldarelli
and C. Baerlocher,
Microporous and Mesoporous Materials
39 (2000) 465-476.
(C4H14N2)[Al4P4O17], P21/c,
Crystal structure and banded spherulite
of poly(trimethylene terephthalate)
R.M. Ho, K.Z. Ke and M. Chen,
Macromolecules 33 (2000) 7529-7537.
poly(trimethylene terephthalate) (PTT), Triclinic
The disordered structure of tetraferrocenyl-[3]cumulene,
(Fc)(2)C = C = C = C(Fc)(2), by simulated annealing using synchrotron powder
diffraction data
R.E. Dinnebier, M. Schweiger, B. Bildstein, K. Shankland,
W.I.F. David, A. Jobst and S. van Smaalen.
J. Appl. Cryst. 33 (2000) 1199-1207.
tetraferrocenyl-[3]-cumulene, (Fc)(2)C= C=C=C(Fc)(2),
P21/a, ,, Sync /
Simulated annealing
Synthesis and crystal structure
determination of a new pressure-induced iridium ditelluride phase, m-IrTe2,
and comparison of the crystal structures and relative stabilities of various
IrTe2 polymorphs
S. Jobic, R. Brec, C. Chateau, J. Haines, J.M. Leger,
H.J. Koo and M.H. Whangbo,
Inorg. Chem. 39 (2000) 4370-4373.
m-IrTe2,
Disordered distribution of K+
ions interlayered in KxTi2-x/3Lix/3O4(x=0.8)
F. Izumi, T. Ikeda, T. Sasaki and S. Kumazawa,
Molecular crystals and Liquid Crystals 341 (2000) 1057-1062.
KxTi2-x/3Lix/3O4 (x = 0.8),
REMEDY, MEM (Maximum Entropy Method)
Characterization of a new hexasodium
diphosphopentamolybdate hydrate, Na-6[P2Mo5O23]center dot 7H(2)O, by Na-23
MQMAS NMR spectroscopy and X-ray powder diffraction
J. Skibsted, M. Brorson, J. Villadsen and H.J. Jakobsen,
Inorg. Chem. 39 (2000) 4130-4136.
Na-6[P2Mo5O23]. 7H(2)O, P-1,,, /
X-ray powder diffraction, H-1, Na-23, and P-31 magic-angle
spinning (MAS) NMR, and Na-23 multiple-quantum (MQ) MAS Nh IR.
Synthesis of potassium cyanamide,
and crystal structure determination by pareto optimisation of the cost
functions 'lattice energy' and 'powder intensities'
M. Becker and M. Jansen,
Solid State Sci. 2 (2000) 711-715.
K2CN2, C2/m, ,,,
global optimisation techniques
Determination of the crystal structure
of CuSnTi by full profile Rietveld analysis
F. Weitzer, L. Perring, T. Shibayanagi,
M. Naka and J.C. Schuster
Powder Diffraction 15 (2000)
91-93.
CuSnTi, P63/mmc, isostructural
to InNi2.
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
G. Corbel, E. Suard, J. Emery
and M. Leblanc
J. Alloys Compounds 305 (2000)
49-57.
Zn2(BO3)(OH)(0.75)F0.25, P21,
,,, X+N /
Structure solution from powder
data of the phosphate hydrate tinticite
J. Rius, D. Louer, M. Louer,
S. Gali and J.C. Melgarejo,
Eur. J. Mineralogy 12 (2000)
581-588.
Tinticite, P-1, ,,, XC1 /
Synthesis, characterization and
structure determination of Mu-15: a new fluorogallophosphate with fluoride
as a specific template of the D4R units
A. Matijasic, J.L. Paillaud and
J. Patarin,
J. Mater. Chem. 10 (2000) 1345-1351.
Mu-15 ([Ga16P16O60(OH)(2)F6O4][H2TMP](4)),
Pna21,
The crystal structures of m-xylene
and p-xylene, C8D10, at 4.5 K
R.M. Ibberson, W.I.F. David,
S. Parsons, M. Prager and K. Shankland,
J. Molecular Structure 524 (2000)
121-128.
m-xylene,,,, N/
Simulated annealing method, verified
by a conventional Direct Methods solution using X-ray single crystal data.
Superstructure determination of
the perovskite beta La0.33NbO3
L. Carrillo, M.E. Villafuerte-Castrejon,
G. Gonzalez, L.E. Sansores, L. Bucio, J. Duque and R. Pomes,
J. Mater. Sci. 35 (2000) 3047-3052.
beta La0.33NbO3, Cmmm,
In situ monitoring of solid-state
polymerization reactions in sodium chloroacetate and sodium bromoacetate
by Na-23 and C-13 solid-state NMR spectroscopy
A.E Aliev, L. Elizabe, B.M. Kariuki,
H. Kirschnick, J.M. Thomas, M. Epple and K.D.M. Harris,
Chem. Eur. J. 6 (2000) 1120-1126.
sodium bromoacetate
Monte Carlo method, isostructural
with sodium chloroacetate
Structure determination of Sr1.25Bi0.75O3 and
Sr0.4K0.6BiO3 as a function of temperature from synchrotron X-ray powder
diffraction data
C. Bougerol-Chaillout, P. Bordet,
S.M. Kazakov, J.S. Pshirkov, E.V. Antipov, S.N. Putilin, E. Dooryhee and
A. Fitch,
J. Solid State Chem. 150 (2000)
316-323.
Sr1.25Bi0.75O3
Sr0.4K0.6BiO3
determined from synchrotron X-ray
powder diffraction data between 4 K and the decomposition temperature, at
973 and 573 K, respectively.
Trimerization of NaC2N3 to Na3C6N9
in the solid: Ab initio crystal structure determination of two polymorphs
of NaC2N3 and of Na3C6N9 from X-ray powder diffractometry
B. Jurgens, E. Irran, J. Schneider
and W. Schnick,
Inorg. Chem. 39 (2000) 665-670.
alpha-NaC2N3, P21/n, ,,,
XC1/
DM
Na3C6N9, P21/n, , , Sync/
DM
Structural properties of self-organized
organo-silicon macromolecular films investigated by scanning tunneling
microscopy and X-ray diffraction
P. Miao, A.W. Robinson, R.E.
Palmer, B.M. Kariuki and K.D.M. Harris,
J. Phys. Chem. B 104 (2000) 1285-1291.
SiPcCl2,
Monte Carlo method
CDW superstructures in hydrogen
molybdenum bronzes HxMoO3
S. Adams,
J. Solid State Chem. 149 (2000)
75-87.
HxMoO3 (0.85 < x < 1.04),
I2/m,
H0.6MoO3, C2/m,
Crystal structure of new Ni(II)
complex with non-symmetrical bis-enaminone from powder diffraction data
W. Lasocha, E. Opozda and H.
Schenk,
Z. Kristallogr. 215 (2000) 34-38.
C22H32BrN2NiO2, P21/c, ,,,
Intensities extracted by the
texture method,
Orientation and approximate molecule
position found by the Patterson method,
PATTSEE,
Unit cell determination of 2,3,9,10,16,17,23,24-octapentoxyphthalocyanine
and its nickel derivative using electron and X-ray powder diffraction
S. Steinbrecher, F. Zhou, E.
Plies and M. Hanack,
J. Porphyrins Phthalocyanines
4 (2000) 10-18.
2,3,9,10,16,17,23,24-Octapentoxyphthalocyanine
C2/c
2,3,9,10,16,17,23,24-Octapentoxyphthalocyaninatonickel(II),
hexagonal
Structure determination of phi-Bi8Pb5O17 by electron
and powder X-ray diffraction
M. Gemmi, L. Righi, G. Calestani, A. Migliori,
A. Speghini, M. Santarosa and M. Bettinelli
Ultramicroscopy 84 (2000) 133-142.
phi-Bi8Pb5O17, triclinic
electron + powder X-ray crystallography. The
heavy atom positions were found by direct methods on electron diffraction
data and the structure was completed by iterative use of a priori information
in direct methods and difference Fourier maps on both types of data.
Crystal structure of the NdZnSi, NdZn0.3Si1.7
and NdZnSn ternary compounds
P. Demchenko and O. Bodak
J. Alloys and Compounds 307 (2000) 215-217.
NdZnSi, NdZn0.3Si1.7 and NdZnSn refined
NdZn2Si2 and Nd2Zn15Ge2 preliminary determination
Ab initio structure determination and Rietveld
refinement of a high-temperature phase of zirconium hydrogen phosphate
and a new polymorph of zirconium pyrophosphate from in situ temperature-resolved
powder diffraction data
A.M.K. Andersen and P. Norby
Acta Cryst. B56 (2000) 618-625.
rho-Zr(HPO4), Pnnm
beta-ZrP2O7), Pnnm
Direct Method
Synthesis and ab-initio structure determination
of organically templated magnesium phosphates from powder diffraction data
K.O. Kongshaug, H. Fjellvag and K.P. Lillerud
J. Mater. Chem. 10 (2000) 1915-1920.
NH4MgPO4. H2O (dittmarite),
0.5 .[NH3(CH2)(2)NH3](2+)[MgPO4. H2O](-) (UiO-24-EN),
0.5 .[NH3(CH2)(4)NH3](2+)[MgPO4. H2O](-). H2O
(UiO-24-DAB),
Annealing study on (Tl1-xHgx)(2)Sr2Ca2Cu3Oy and
determination of its crystal structure by X-ray powder diffractometry
E. Kandyel, X.J. Wu and S. Tajima,
J. Phys. Chem. Solids 61 (2000) 1379-1388.
(Tl1-xHgx)(2)Sr2Ca2Cu3Oy x = 0.35
determined by X-ray Rietveld refinements.
Structure determination from conventional
powder diffraction data: Application to hydrates, hydrochloride salts,
and metastable polymorphs
G.A. Stephenson,
J. Pharma. Sci. 89 (2000) 958-966.
acetohexamide, form B,
Investigation of mixed divalent cation phosphates:
synthesis and X-ray powder structure determination of CdBa2(P2O7)(HPO4)
L. Ben-Taher, L. Smiri, Y. Laligant and A. Le
Bail,
Solid State Sci. 2 (2000) 285-292.
CdBa2(P2O7)(HPO4), Im,
Li5ReN4, a lithium nitridorhenate(VII) with anti
fluorite superstructure
A. Chaushli, H. Jacobs, U. Weisser and J. Strahle
Z. Anorg. Allg. Chem. 626 (2000) 1909-1914.
Li5ReN4, Pmmn,
Synthesis, structure determination from powder
diffraction data, and thermal behavior of lead zirconium oaxalate hydrate
Pb2Zr(C2O4)(4)center dot nH(2)O (3 < n < 9)
C. Boudaren, J.-P. Auffredic, M. Louer and D.Louer
Chem. Mater. 12 (2000) 2324-2333.
Pb2Zr(C2O4)(4). 6H(2)O, C2/c, , ,
XC1 /
Sr3MCrO6 (M = Sc, In, Lu, Yb, Tm, Er, Ho, Y):
The first chromium-containing A(3)A ' BO6 oxides
M.D. Smith and H.C. zur-Loye
Chem. Mater. 12 (2000) 2404-2410.
Sr3MCrO6 (M = Sc, In, Lu, Yb, Tm, Er, Ho, Y),
K4CdCl6 structure type
New ferroelectric Ba5Ti2O7Cl4
S.G. Ingle and N.M. Patil
Japanese J. Appl. Phys. Part 1, 39 (2000) 2670-2674.
Ba5Ti2O7Cl4, Pmc21,
Structural understanding of a polymorphic system
by structure solution and refinement from powder X-ray diffraction data:
the alpha and beta phases of the latent pigment DPP-Boc
E.J. MacLean, M. Tremayne, B.M. Kariuki, K.D.M.
Harris, A.F.M. Iqbal and Z.M Hao
J. Chem. Soc. Perkins Trans. 2 (2000) 1513-1519.
1,4-dioxo-2,5-di-tert-butoxycarbonyl-3,6-diphenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole
(abbreviated DPP-Boc) – beta phase
Monte Carlo technique
The first protein crystal structure determined
from high-resolution X-ray powder diffraction data: a variant of T3R3
human insulin-zinc complex produced by grinding
R.B. Von Dreele, P.W. Stephens, G.D. Smith and
R.H. Blessing
Acta Cryst. D56, 1549-1553 (2000)
T3R3 Zn-human insulin,
R3, C1=1630, Nc=4893, C2=MB, Sync /
ITO12, Molecular Replacement technique, GSAS
MCM-47: A highly crystalline silicate composed
of hydrogen-bonded ferrierite layers
A. Burton, R.J. Accardi, R.F. Lobo, M. Falcioni
and M.W. Deem
Chem. Mater. 12, 2936-2942, 2000
Si18O36(OH)2.C14N2H30.2H2O : MCM-47, Cmcm, C1=19,
Nc=23, C2=, Sync/
DICVOL91, Monte Carlo (ZEFSAII) and FOCUS, DLS76,
GSAS
Crystal structure determination of 2-oxo-3-benzoyloxazolo
[3,2-a]pyridine from X-ray powder data
S. G. Zhukov, E.V. Babaev, V.V. Chernyshev, V.B.
Rybakov, E.J. Sonneveld and H. Schenk
Zeitschrift für Kristallographie, 2000,
Volume 215, Issue 05, p. 306-308.
C14NO3H9, Pna21,,,, XC1 /
.. Grid search...
The structure of malaria pigment beta-haematin
Pagola S. Stephens P.W. Scott Bohle D. Kosar
A.D. Madsen S.K.
Nature 404,307-310, 2000.
beta-haematin, P-1, ,,, sync /
Known, GSAS?, EQUI, molecule location by simulated
annealing, , GSAS
Crystal structure and thermal behavior of La(H2O)2M(C2O4)2.H2O
(M = K, NH4) studied by powder X-ray diffraction
Bataille T. Louër M. Auffredic J.-P. Louër
D.
J. Solid State Chem. 150 (2000) 81-95.
La(H2O)2K(C2O4)2.H2O, C2/m, C1=13, Nc=32, C2=9,
XC1 /
DICVOL, EXPO, EQUI, EXPO (DM), SHELXL97, FULLPROF
X-ray Diffraction in the Petroleum and Petrochemical
Industry
J. A. Kaduk
Industrial Applications of X-ray Diffraction,
F. K. Chung and D. K. Smith, eds, pp. 207-256. Marcel Dekker (2000)
(1 structure).
Terephthalate Salts. Salts of Monopositive
Cations
J. A. Kaduk
Acta Cryst., 56(3), 474-485 (2000)
3 structures : dilithium, disodium and diammonium
terephthalate (1,4-benzenedicarboxylate), solved ab initio using Monte Carlo
simulated annealing techniques, and refined using synchrotron powder data.