Synchrotron Powder Diffraction using Imaging Plates: Crystal Structure Determination and Rietveld Refinement
P. Norby
J. Appl. Crystallogr. 30 (1997) 21-30.
Zr(HPO₄)₂, I41cd, C1=6, Nc=15, C2=6, Sync /
?, ALLHKL, I evenly distributed on overlapping ref., SIRPOW (DM), , XRS82

Crystal Structure of Anilinium Pentamolybdate from Powder Diffraction Data. The Solution of the Crystal Structure by Direct Methods Package POWSIM
W. Lasocha and H. Schenk
J. Appl. Crystallogr. 30 (1997) 909-913.
C6H5(NH3)2Mo5O16, C2/c, C1=24, Nc=70, C2=9, XC12 /
ITO, LSQPROF, DOREES, SIMPLE88(DM), POWSIM, XRS-82

A general Monte Carlo approach to structure solution from powder-diffraction data - Application to poly(ethylene oxide)3 LiN(SO2CF3)2
Y.G. Andreev, P. Lightfoot and P.G. Bruce
J. Appl. Crystallogr. 30 (1997) 294-305.
poly(ethylene oxide)3 LiN(SO2CF3)2, P21/c, C1=37, Nc= 111, C3= 3 (MC), C4=24, C5=15, XC1 /
....General Monte Carlo ..., GSAS
See also from same authors : Structure of the polymer electrolyte poly(ethylene oxide)3:LiN(SO2CF3)2 determined by powder diffraction using a powerfull Monte Carlo approach. J. Chem. Soc. Chem. Commun. (1996) 2169-2170.

Ab initio solution of a complex crystal structure from powder-diffraction data using simulated-annealing method and a high degree of molecular flexibility
Y.G. Andreev, G.S. Macglashan and P.G. Bruce
Phys. Rev. B-Condensed Matter. 55 (1997) 12011-12017.
PeO:NaSO3CF3, P21/c, C1=16, Nc=48, C3=1, XC1 /
TREOR, ...MC Simulated-annealing..., GSAS

Refinement of the structure of Na0.74CoO2 using neutron powder diffraction
Balsys RJ. Davis RL.
Solid State Ionics. 93(1997) 279-282.
Na-0.74(2)CoO2, P63/mmc, , , N/

Structure determination of uranium halogenide phosphates UXPO4.2H2O (X = Cl, Br) from powder diffraction data
Benard-Rocherullé P. Louër M. Louër D. Dacheux N. Brandel V. Genet M.
J Solid State Chem. 132 (1997) 315-322.
UClPO4.2H2O, I4/m,C1=8, Nc= 18, C2=1, XC1 /
DICVOL, FULLPROF, EQUI, SHELXS86 (PATT), SHELXL93, FULLPROF

Structural analysis of zirconium hydroxide nitrate monohydrates by X-ray powder diffraction
P. Bénard-Rocherullé, J. Rius and D. Louër,
J. Solid State Chem. 128 (1997) 295-304.
alpha-Zr(OH)2(NO3)2.1.65H2O, P-1, C1=25, Nc=75,C2=2, XC1/
DICVOL91, AJUST, EQUI, SHELXS86 (PATT), SHELXL93, FULLPROF
beta-Zr(OH)2NO3(2).H2O, P-1, C1=24, Nc=72, C2=2, XC1/
DICVOL91, AJUST, EQUI, SHELXS86 (PATT), SHELXL93, FULLPROF

Structure of Na2Ca(HPO4)2 determined ab initio from conventional powder diffraction data
Ben Chaabane T., Smiri-Dogguy L., Laligant Y. & Le Bail A.
Eur. J. Solid State Inorg. Chem. 34 (1997) 937-946.
Na2Ca(HPO4)2, P21, C1=13, Nc=38, C2=10, XC12 /
TREOR, FULLPROF, EQUI, SHELXS86 (DM), SHELX76, FULLPROF

Analysis and structural determination of Nd-substituted Zirconolite-4M
A.A. Coelho, R.W. Cheary & K.L. Smith
J. Solid State Chem. 129 (1997) 346-359.
Wow !! Electron+Neutron+X-ray+guess+...+ KOALARIET

Structure of zeolitic K2TiSi3O9.H2O determined ab initio from powder diffraction data
M.S. Dadachov and A. Le Bail,
Eur. J. Solid State & Inorg. Chem. 34, 1997, 381-390.
K2TiSi3O9.H2O, P212121, C1=16, Nc=48, C2=16, XC12 /
PROSZKI/ITO/DICVOL/POWDER, EXTRA/FULLPROF, EQUI, SIRPOW/SHELXS-86 (DM), .., FULLPROF

Ab initio structure determination of layered sodium titanium silicate containing edge-sharing titanate chains (AM-4) Na-3 (Na,H) TiO2(Si2O6).2.2H2O
Dadachov MS.  Rocha J.  Ferreira A.  Lin Z.  Anderson MW.
Chem. Commun.  (1997) 2371-2372.
Na-3(Na,H)Ti2O2[Si2O6](2).H2O (AM-4),

Ab initio structure determination of two polymorphs of cyclopentadienylrubidium in a single powder pattern
Dinnebier RE. Olbrich F. Vansmaalen S. Stephens PW.
Acta Crystallographica - Section B53(1997) 153-158.
RbC5H5-I, Pbcm,C1=14, Nc=34,C2=8,Sync /
ITO & TREOR, FULLPROF, EQUI, SIRPOW92 (DM), GSAS, GSAS
RbC5H5-II, Pnma, C1=7, Nc=18,C2=4,Sync /
ITO & TREOR, FULLPROF, EQUI, SIRPOW92 (DM), GSAS, GSAS

Topochemical rationalization of the solid-state polimerization reaction of sodium chloroacetate - Structure determination from powder diffraction data by the Monte Carlo method
Elizabe L. Kariuki BM. Harris KDM. Tremayne M. Epple M. Thomas JM.
J Phys. Chem. B 101 (1997) 8827-8831.
NaClCH2CO2, P21/a, C1=6, Nc=18, C3=1 (MC), Sync /
TREOR, OCTOPUS 97 (MC)...,GSAS

To the knowledge of the cis-sodium hyponitrite
Feldmann C. Jansen M.
Z. Anorg. Allg. Chem. 623 (1997) 1803-1809.
cis-Na2N2O2, P21/c, C1=6, Nc=18, C2=6, XC1 /
.... CSD package (DM) ....

Synthesis and structure of CaBiO2Cl, and SrBiO2Cl - new distorted variants of the Sillen X1 structure
Fray SM. Milne CJ. Lightfoot P.
J. Solid State Chem. 128 (1997) 115-120.
CaBiO2Cl, P21/m, C1=5, Nc=10, C2=3, XC1+N /
TREOR, LBM, EQUI, SIR88 (DM), ?, GSAS

Determination of the substructure of Na2ZnSi2O6, synthesised in the solid state
Grins J. Werner PE. Kanno Y.
Acta Chem. Scand. 51(1997)259-263.
Na2ZnSi2O6, C2/c, C1=7, Nc=14, C2=7?, XC1 /
KNOWN, ALLHKL, EQUI, SIRPOW91 (DM), ?, DBW and also GSAS

Phosphorus(V) nitride imide HP4N7 - Synthesis from a momecular precursor and structure determination with synchrotron powder diffraction
Horstmann S. Irran E. Schnick W.
Angewandte Chemie. International Ed. in English. 36 (1997) 1992-1994.
HP4N7, P21/a, C1=11, Nc=33, C2=11, Sync /
ITO & TREOR, EXTRA, EQUI, SIRPOW92 (DM), GSAS, GSAS

The crystal structure determination of dimethylsulphide by high-resolution neutron powder diffraction
Ibberson RM. Mcdonald PJ. Pinterkrainer M.
J Molec. Struct. 415 ( 1997) 259-266.
S(CD3)2, P-1, .., N / (DM)

Structure of BaGaF5.2H2O from conventional and synchrotron powder diffraction data
Jouanneaux A. & Le Bail A.
Eur. J. Solid State Inorg. Chem. 34 (1997) 925-936.
BaGaF5.2H2O, P21/m, C1=7, Nc=16, C2=4, XC12+Sync /
TREOR, ARITB, EQUI, SHELXS-86 (DM), SHELXL-93, MPROF

The application of a genetic algorithm for solving crystal structures from powder diffraction data
Kariuki BM, Serrano-Gonzalez H, Johnston RL & Harris KDM
Chem. Phys. Lett. 280 (1997) 189-195.
C11H14O3 (ortho-thymotic acid), P21/n, C1=14, Nc=42, C3=1 (GA), XC1 /
ITO, ...GAPSS..., GSAS

Mo3O5(OH)2(AsO4)2: A new solid with a structure related to beta-VOPO4
Kasthuri Rangan K. Joubert 0. Verbaere A Tournoux M. Gopalakrishnan J.
Eur. J. Solid State Inorg. Chem. 34 (1997) 511-525.
Mo3O5(OH)2(AsO4)2, C2/c, C1=11, Nc=31, C2=3, XC1 /
ED, FULLPROF, EQUI, SHELXTL (DM), ..., FULLPROF

Crystal structure of the fibrillar zinc trimolybdate ZnMo3O10-3.75H2O by powder diffraction methods
Lasocha W. Surga W. Hodorowicz S. Schenk H.
Crystal Research & Technology. 32(1997) 455-462.
ZnMo3O10. 3.75 H2O, Immm,,,/ POWSIM (DM)

A new structure related to the layered cuprates : The "1201" shear-like phase Tl5Ba3Sr5Cu3O19, third member of the series (TlA2CuO5)m.Tl2A2O4
Letouzé F. Martin C. Hervieu M. Michel C. Maignan A. & Raveau B.
J. Solid State Chem. 128 (1997) 150-155.
Tl5Ba3Sr5Cu3O19, A2mm, C1=13, Nc=13, C2=?, XC12 /
ED, ...ED-guessed..., FULLPROF

Structure and luminescent properties of Y17.33(BO3)4(B2O5)2O16
Lin JH.  Zhou S.  Yang LQ.  Yao GQ.  Su MZ.  You LP.
J. Solid State Chem.  134 (1997) 158-163.
Y17.33(BO3)4(B2O5)2O16, Cm, C1=32, Nc=62, C2=9, XC12 /
KNOWN, EXTRA, EQUI, SIRPOW (DM), ?, FULLPROF

Ab initio structure determination from X-ray powder diffraction data of tetraaquabismuth(III) triflate obtained from the nonahydrate
Louer M.  Leroux C.  Dubac J.
Chemistry of Materials  9 (1997) 3012-3016.
Bi(H2O)4(OSO2CF3)3, P21/c , C1=29, Nc=87, C2=14, XC1 /
DICVOL91, EXTRA, EQUI, SIRPOW, ?, FULLPROF

Chimie douce synthesis and ab initio structure determination of (H3O)Yb3F10, H2O - A diamond type stacking of UOA([8])
Maguer JJ. Crosnier-Lopez MP. Courbion G.
Journal of Solid State Chemistry. 128 (1997) 42-51.
(H3O)Yb3F10.H2O, Fd3m, C1=6, Nc=10, C2=1, XC12 /
TREOR, FULLPROF, PART, SHELXS86 (DM), ?, FULLPROF

Polymorphism in coordination chemistry. selective syntheses and ab-initio X-ray powder diffraction characterization of two new crystalline phases of solid [Pd(dmpz)2(Hdmpz)2]2 (Hdmpz=3,5-dimethylpyrazole).
N. Masciocchi, G.A. Ardizzoia, G. La Monica, M. Moret & A. Sironi,
Inorganic Chemistry. 36 (1997) 449-454.
beta-C40H60N16Pd2, I422, C1=?, Nc=37?, C2=1?, XC12/
TREOR, ALLHKL, EQUI, PATT, Molecular mechanic, GSAS
gamma-C40H60N16Pd2, P-1, C1=?, Nc=194?, C2=2?, XC12/
TREOR, ALLHKL, EQUI, PATT, Molecular mechanic, GSAS

Preparation, characterization and ab initio X-Ray powder diffraction study of Cu2(OH)3(CH3COO).H2O,
Masciocchi N Corradi E. Sironi A. Moretti G. Minelli G. & Porta P.
J. Solid State Chem. 131 (1997) 252-262.
Cu2(OH)3(CH3COO).H2O, P21/m, C1=15, Nc=35, C2= 3, XC12/
TREOR, ALLHKL, EQUI, SIRPOW (DM), GSAS, GSAS

The low-temperature crystal structure of RS-Camphor
Mora A.J. & Fitch A.N.
J. Solid State Chem. 134 (1997) 211-214.
C10H16O, Cmcm, C1=27, Nc=81, C2=11, C3=1, Sync /
FZON, ?, ?, SHELXS86 (DM) + grid search of molecular orientation, ?, PROFIL

Crystal structure determination of barium oxalate, BaC2O4-3.5H2O/D2O
Neder R. Burghammer M. Schulz H. Christensen AN. Krane HG. Bell AMT. Hewat AW. Altomare A.
Z. Kristallogr. 212(1997) 305-309.
BaC2O4.3.5 H2O, C2/c, C1=18, Nc=52, C2=4, Sync+N /
?, ALLHKL/EXTRA, EQUI, SIRPOW92 (DM), ?, FULLPROF
+ microcrystal 37x32x25 mu with single crystal synchrotron data (SHELXS86, SHELXL93)

Synthesis and X-ray powder structures of nickel(II) and copper(II) coordination polymers with 2,5-bis(2-pyridyl)pyrazine
Neels A., Mathez Neels B., Stoekli-Evans H., Clearfield A. & Poojary D.M.
Inorg. Chem. 36 (1997) 3402-3409.
C16H22Cl4N4Ni2O2, P-1, C1=18, Nc=54, C2=2, XC12 /
ITO, Rudolf & Clearfield, PART, TEXSAN (PATT) + a built octahedra, ?, GSAS
C14H10N4Cu2Cl4, C2/m, C1=12, Nc=24, C2=3, XC12 /
ITO, Rudolf & Clearfield, PART, TEXSAN (PATT) + a built octahedra, ?, GSAS

A new copper(II) coordination polymer from the methyl ester of 2,3-pyrazinedicarboxylic acid - Crystal structure determination from laboratory X-ray powder diffraction data
Neels A. Stoecklievans H. Wang Y. Clearfield A. Poojary DM.
Inorganic Chemistry. 36 (1997) 5406-5408.
[Cu(C7H5N2O4)2]n, P21/c, C1=14, Nc=39, C2=G, XC12 /
ITO, Rudolf & Clearfield, PART, Guessed with Cu at 0,0,0 + an octahedra, ?, GSAS

Phase transition in tris(3,5-dimethylpyrazol-1-YL)methane - The structure of the high-temperature phase from X-ray powder diffraction
Ochando LE.  Rius J.  Louer D.  Claramunt RM.  Lopez C.  Elguero J.  Amigo  JM.
Acta Crystallogr. B53 (1997) 939-944.
C16H22N6, P3, C1=24, Nc= 70, C3=3, XC1/
DICVOL91 + TREOR90, AJUST, PART, ROTS96,  SHELXL93, RIBOLS

Crystal structure of K-Alumina : an X-ray powder diffraction, TEM and NMR study
B. Ollivier, R. Retoux, P. Lacorre, D. Massiot and G. Férey,
J. Mater. Chem. 7 (1997) 1049-1056.
K-Al2O3, Pna21, C1=10 , Nc=29 , C2=some atoms, XC12/
TREOR, FULLPROF, EQUI, SHELXS86 (DM), SHELXL-93, FULLPROF
See also :
A new Rietveld refinement of kappa-Al2O3
Smrcok-L; Langer-V; Halvarsson-M; Ruppi-S
ZEITSCHRIFT-FUR-KRISTALLOGRAPHIE. 216 (2001): 409-412
The starting model was obtained through total energy calculations based on first principles. This result thus serves as a validation of the computational approach as a useful alternative to classical methods in the first step of structure determination.

Crystal structure of the tetrapolyvanadate Fe2V4O13
L. Permer and Y. Laligant
European Journal of Solid State & Inorganic Chemistry. 34 (1997) 41-52.
Fe2V4O13, P21/c, C1=19, Nc=57, C2=6, XC12 /
TREOR+ED, FULLPROF, EQUI, SHELXS-86 (DM), SHELXL-93, FULLPROF

Synthesis and X-ray powder structures of three novel titanium phosphate compounds,
Poojary D.M. Bortun A.I. & Clearfield A.
J. Solid State Chem. 132 (1997) 213-223.
Ti3(PO4)4(H2O)2.NH3, P-1, C1=14, Nc=36,C2=14,XC12/
ITO, GSAS, EQUI, MITHRIL (DM), no need, GSAS
Ti2O(PO4)2(H2O)2, P-1, C1=15,Nc=45 ,C2=15,XC12/
ITO, EXTRA, EQUI, SIRPOW92 (DM), no need, GSAS
(NH4)2[(Ti3O2)(HPO4)2(PO4)2], P21, C1=25,Nc=74,C2=10,XC12/
ITO, GSAS, EQUI, MITHRIL (DM), GSAS, GSAS

Crystal structure, including H-atom positions, of Ti2O(PO4)2(H2O)2 determined from synchrotron X-ray and neutron powder data
Salvado M.A. Pertierra P. Garcia-Granda S. Garcia J.R. Fernandez-Diaz M.T. and Dooryhee E.
Eur. J. Solid State Inorg. Chem. 34 (1997) 1237-1247.
Ti2O(PO4)2(H2O)2, P-1, C1=19, Nc= 57, C2=15, XC12+Sync+N /
TREOR, FULLPROF, EQUI, SHELXS-86 (DM), SHELXL93, FULLPROF

Chiral molecular alloys - Patterson-search structure determination of (L)-carvone and (DL)-carvone from X-ray powder diffraction data at 218 K
Sane J. Rius J. Calvet T. Cuevasdiarte MA.
Acta Crystallogr. B53 (1997) 702-707.
L-carvone C10H140, P212121, C1=11, Nc=33 (rigid-body), C3=1, XC12+XC1 /
DICVOL91, AJUST, PART, ROTSEARCH, , RIBOLS
DL-carvone C10H14O, Pcmn, ?,no, C3=1, XC12+XC1 /
DICVOL91, AJUST, PART, ROTSEARCH, , NO

Cyclo-beta-peptides-structure and tubular packing of cyclic tetramers of 3-aminobutanoic acid as determined from powder diffraction data
Seebach D. Matthews JL. Meden A. Wessels T. Baerlocher C. McCusker LB.
Helvetica Chimica Acta. 80 (1997) 173-182.
3-aminobutanoic acid, Stereoisomer I, P21212, C1=, Nc=, C2= ,XC12 /
"Standard methods", ..."a packing models was developed"..., XRS82
3-aminobutanoic acid, Stereoisomer II, I-4,  C1=, Nc=, C2=, XC12 /
"Standard methods",..."a packing models was developed"..., XRS82
3-aminobutanoic acid, Stereoisomer III, P21/c, C1=, Nc=, C2= , XC12 /
"Standard methods",..."a packing models was developed"..., XRS82

Routine ab initio structure determination of chlorothiazide by X-ray powder diffraction using optimised data collection and analysis strategies
K. Shankland, W.I.F David and D.S. Sivia
J. Mater. Chem. 7 (1997) 569-572.
Chlorothiazide-I, P1, C1=23, Nc=48, C2=17, Sync /
Known, CAILS, Bayes, MITHRILL94 (DM), H added at calculated positions, ??

Crystal structure determination od a strontium hydride imide nitride - Sr2(H)N/SrNH resp. Sr2(D)N/SrND - by X-ray, neutron, and synchrotron radiation
Sichla T. Altorfer F. Hohlwein D. Reimann K. Steube M. Wrzesinski J. Jacobs H.
Z. Anorg. Allg. Chem. 623 (1997) 414-422.
SrNH, R-3m, ,, Sync+N/ FULLPROF

Structure determination of a complex organic solid from X-ray powder diffraction data by a generalized Monte Carlo method - the crystal structure of red fluorescein
Tremayne M. Kariuki BM. Harris KDM.
Angewandte Chemie. International Ed. in English. 36 (1997) 770-772.
Fluorescein, Pn21a, C1=25, Nc=75, C3=1, Sync /
TREOR, ...Monte Carlo (OCTOPUS96)..., SR15LS

Ab initio powder structure determination of CaBa2(HPO4)2(H2PO4)2, a new phosphate with a M(TO4)4 chain structure
Toumi M. Chabchoub S. Smiri-Dogguy L. and Laligant L.
Eur. J. Solid State Inorg. Chem. 34 (1997) 1249-1257.
CaBa2(HPO4)2(H2PO4)2, P21/a, C1=12, Nc=33, C2=2, XC12 /
TREOR, FULLPROF, EQUI, SHELXS-86 (DM), SHELXL-93, FULLPROF

Ab initio structure solution from X-ray powder data at moderate resolution - Crystal structure of a microporous layer silicate
Vortmann S. Rius J. Siegmann S. Gies H.
Journal of Physical Chemistry B. 101(1997) 1292-1297.
RUB-18: Na[Si4O8(OH)].4H2O, I41/amd, C1=10, Nc=16 , C2=6 , XC1 /
TREOR, AJUST, EQUI ?, XLENS (DM), DLS+SHELXTL, XRS-82

Ferroelectric tungsten trioxide,
Woodward, P.M., Sleight, A.W. and Vogt, T.
J. Solid State Chem. 131 (1997) 9-17
epsilon-WO3, Pc, C1= 8, Nc= 23, C2=8, N+Sync/
KNOWN, EXTRA, EQUI, SIRPOW (DM), GSAS, GSAS

top / back

Armel Le Bail