Experimental Cases

2001 entries
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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 AlPO4-SOD
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 electrical conductivity
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) carboxyethylphosphonate: Na[Cu(O3P-(CH2)(2)-CO2)]
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 hydrochloride
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 monoacid triacylglycerols
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.

1-[(2-Nitrophenyl)hydrazono]-1 H-naphtalen-2-one (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 studies
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 succinimidyl carbonate
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
Pb2/Zr(C2O4/)4.nH2O.

Ab initio crystal structure determination and thermal behaviour of a large -pore, 24-membered ring, zeolitic Nickel(II) phosphate, VSB-5
Guillou,-N.; Forster,-P.-M.; Gao,-Q.; Cheetham,-A.-K.; Ferey,-G.
Materials-Science-Forum. 2001; 378-381 pt. 2: 576-81
VSB-5, P63//m.

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 succinimidyl carbonate
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)
Echavarria-A; Saldarriaga-C
MICROPOROUS-AND-MESOPOROUS-MATERIALS. 42 (2001) 59-65
(ZnPO4)(4)(H2PO4)(2)(C4N2H14)(2) ,
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
Marx-R; Ibberson-RM
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
Mg[N(CN)(2)](2), Pnnm,
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
2,4,6-triisopropylbenzenesulfonamide
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 diffraction data
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
Al[(HO3PCH2)(3)N]H2O, P21/n,
Cu-3[(O3PCH2)(2)NH2](2), Pbca

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))
Laligant-Y
JOURNAL-OF-SOLID-STATE-CHEMISTRY. 160 (2001) 401-408
CdTeMoO6 , P42(1)m,
CoTeMoO6, P2(1)2(1)2

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)
Serre-C; Ferey-G
INORGANIC-CHEMISTRY. 40 (2001): 5350-5353
Ti(O3P-(CH2)(n)-PO3) or MIL-25(n) (n = 2, 3)
MIL-25(2) P-1
MIL-25(3) Cm2m

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
Ga(PO4H)(2)F[N2C6H14], P2(1)2(1)2(1),

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 X-ray diffraction
Porob-DG; Row-TNG
PROCEEDINGS-OF-THE-INDIAN-ACADEMY-OF-SCIENCES-CHEMICAL-SCIENCES. 113 (2001) 435-444.
alpha -NaBi3V2O10.

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 diffractometry
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,
Rb[N(CN)(2)], C2/c,

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 powder diffraction
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.
C11H17N5O2S2,
C10H15N5O2S2,
C9H16N5O2+·Cl-·H2O
Grid search

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 data
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 LiAlB2O5
He M; Chen XL; Lan YC; Li H; Xu YP
JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 156, Iss 1, pp 181-184
LiAlB2O5, C2/c,

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.
Zn-2(BO3)(OH)(0.75)F-0.25, P2(1),

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)

Sodium 4-(2-pyridinyldiazenyl)resorcinolate monohydrate and ammonium 2,4-dinitro-1-naphthalenolate from powder diffraction data
A. V. Yatsenko, K. A. Paseshnichenko, V. V. Chernyshev and H. Schenk
Acta Cryst. (2001). C57, 397-399.
Na+·C11H8N3O2-·H2O
NH4+·C10H5N2O5-

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.
VOPO4-thf and
VOPO4-DEG
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.
MV[(Ni(dmit)2]2
ITO, Simulated annealing DASH, GSAS

Crystal structure of the complex of 1,8-bis(dimethylamino)-naphthalene with p-nitrosophenol by powder diffraction methods
W. Lasocha, P. Milart, A. Rafalska-Lasocha and H. Schenk
Z. Kristallogr. 216 (2001)

The Crystal and Molecular Structures of Norbornene
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
Delgado,-G.; Mora,-A.-J.
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