2000 entries
Search among experimental cases for a reference

(or Search the whole site for an html file)

NMR characterization and Rietveld refinement of the structure of rehydrated AlPO4-34
Tuel-A; Caldarelli-S; Meden-A; McCusker-LB; Baerlocher-C; Ristic-A; Rajic-N; Mali-G; Kaucic-V
JOURNAL-OF-PHYSICAL-CHEMISTRY-B. JUN 22 2000; 104 (24) : 5697-5705
AlPO4-34, the structure of the low-temperature (10 degrees C), fully rehydrated phase (phase B) was elucidated by combining high-resolution synchrotron powder diffraction with solid-state NMR techniques.

Synthesis and characterization of a new layered aluminophosphate templated with 1,3-diaminopropane:
[H3N(CH2)(3)NH3](0.5)[AlPO4(OH)(OH2)]center dot H2O
Maeda-K; Tuel-A; Baerlocher-C
[C3H12N2](0.5)[AlPO4(OH)(H2O)]. H2O , Pnma

Synthesis and characterization of APDAP(12)-150, a layered aluminophosphate templated with 1,2-diaminopropane

Tuel-A; Gramlich-V; Baerlocher-C
(C3N2H12)[AlPO4(OH)](2 .)H2O , Pca2(1)

Bulk modulus and high-pressure crystal structures of tetrakis(trimethylsilyl)methane C[Si(CH3)(3)](4) determined by X-ray powder diffraction

Dinnebier-RE; Carlson-S; van-Smaalen-S

Crystal structure of the [(C5H4BMe2)(2)Fe]-4,4 '-bipyridine polymer from high resolution X-ray powder diffraction

Dinnebier-RE; Wagner-M; Peters-F; Shankland-K; David-WIF
[(C5H4BMe2)(2)Fe]-4,4'-bipyridine [2 . bipy](n) has been determined by the method of simulated annealing from high resolution X-ray powder

Structure and phase transitions of the 6,6-cyclopropane isomer of C61H2

Stetzer-MR; Heiney-PA; Stephens-PW; Dinnebier-RE; Zhu-Q; McGhie-AR; Strongin-RM; Brandt-BM; Smith-AB
PHYSICAL-REVIEW-B. OCT 1 2000; 62 (14) : 9305-9316

Understanding the structural properties of a homologous series of bis-diphenylphosphine oxides

Calcagno-P; Kariuki-BM; Kitchin-SJ; Robinson-JMA; Philp-D; Harris-KDM
CHEMISTRY-A-EUROPEAN-JOURNAL. JUL 3 2000; 6 (13)  2338-2349

Hydrothermal synthesis and characterization of an ethylenediamine-templated mixed-valence titanium phosphate

Ekambaram-S; Serre-C; Ferey-G; Sevov-SC
CHEMISTRY-OF-MATERIALS. FEB 2000; 12 (2) : 444-449
(TiTiIV)-Ti-III(HPO4)(4). C2N2H9. H2O and (TiTiIV)-Ti-IV(HPO4)(4) (2). The structures of the two compounds were determined ab initio from powder diffraction data. I41 and I41/a.

Hybrid open-frameworks: hydrothermal synthesis, structure determinations and magnetic properties of MIL-29, two copper diphosphonates (Cu-II(H2O))(2){O3P-X-PO3} with X=C2H4, CH2-C6H4-CH2

Riou-D; Belier-F; Serre-C; Nogues-M; Vichard-D; Ferey-G
(Cu-II(H2O))(2)(O3P-CH2-(C6H4)-CH2-PO3} solved by powder X-ray diffraction, P21/c .

Hybrid open frameworks. Hydrothermal synthesis, structure determinations, and magnetic behavior of ((VO)-O-IV)(2)(H2O){O3P-(CH2)(3)-PO3} . 2H(2)O: A new vanado-alkyldiphosphonate closely related to VO(HPO4). 0.5H(2)O

Riou-D; Serre-C; Provost-J; Ferey-G
JOURNAL-OF-SOLID-STATE-CHEMISTRY. NOV 15 2000; 155 (1) : 238-242
((VO)-O-IV)(2)(H2O){O3P-(CH2)(3)-PO3}. 2H(2)O structure was determined from powder X-ray diffraction data. Immm.

Modeling in structure analysis of vanadyl phosphate intercalated with 1-alkanols

Capkova-P; Melanova-K; Benes-L; Schenk-H

Structure analysis of vanadyl phosphate intercalated with acetone

Capkova-P; Trchova-M; Zima-V; Schenk-H

Visible spectra of crystalline anthraquinone colorants: the impact of crystal packing

Yatsenko-AV; Chernyshev-VV; Popov-SI; Sonneveld-EJ; Schenk-H
DYES-AND-PIGMENTS. MAY 2000; 45 (2) : 169-176

p-Phenylazoaniline hydrochloride from powder data: protonation site and UV-visible spectra

Yatsenko-AV; Chernyshev-VV; Kurbakov-AI; Schenk-H
(4-aminophenyl)phenyldiazenium chloride, C12H12N3+. Cl-, was determined from X-ray laboratory powder data, and the protonation on the azo group was confirmed by the neutron powder data.

3,5-bis[(N,N-dimethylamino)methyl-eneamino]-1-methyl-4-nitropyrazole from X-ray powder diffraction data

Chernyshev-VV; Tafeenko-VA; Makarov-VA; Sonneveld-EJ; Schenk-H

Structure of CnCn+2Cn-type (n = even) beta '-triacylglycerols

Van-Langevelde-A; Van-Malssen-K; Driessen-R; Goubitz-K; Hollander-F; Peschar-R; Zwart-P; Schenk-H
MPM (1,3-ditetradecanoyl-2-hexadecanoylglycerol)

Synthesis and crystal structure of a new hydrated iron(III) vanadate Fe-2(H2O)[V2O7 center dot VO3(OH)]

Poizot-P; Laruelle-S; Touboul-M; Louer-M; Louer-D
JOURNAL-OF-MATERIALS-CHEMISTRY. 2000; 10 (8) : 1841-1845
Fe-2(H2O)[V2O7. VO3(OH)] , P212121

Correlation between molecular packing and optical properties in different crystalline polymorphs and amorphous this films of mer-tris-(8-hydroxyquinoline)-aluminum(III),

M.Brinkmann, G.Gadret, M.Muccini, C.Taliani, N.Masciocchi and A.Sironi,
 J.Am.Chem.Soc., (2000), 121, 5147.

Ab-initio XRPD Crystal Structure and Giant Hysteretic Effect (Hc = 5.9 T) of Hybrid Terephthalate-based Cobalt(II) Magnet,
Z.L.Huang, M.Drillon, N.Masciocchi, A.Sironi, J.T.Zhao, P.Rabu and P.Panissod,
Chem. Mater. (2000), 12, 2805.

Complete Structural Characterization By Ab-initio X-Ray Powder Diffraction of [Re(m-H)(CO)4]n and [Re(m-H)(CO)4]6, Inorganic Analogues of Polyethylene and Cyclohexane,
N.Masciocchi, G.D'Alfonso, L.Garavaglia and A.Sironi,
Angew.Chem., Int.Ed.Engl., (2000), 39, 4477

Synthesis of stable organo(bis-silanetriols): X-ray powder structure of 1,4-bis(trihydroxysilyl)benzene

Cerveau G; Corriu RJP; Dabiens B; Le Bideau J

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,

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 /
ZrRb(OH)2(NO3)3, Pbcn, C1=10 , Nc=22 , C2=2, XC1 /

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.

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/
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),

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.

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.
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/
Na3C6N9, P21/n, , , Sync/

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.
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,

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 /

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.

top / back

Armel Le Bail