Crystal structure of anhydrous δ-D-mannitol

2003 ◽  
Vol 18 (3) ◽  
pp. 214-218 ◽  
Author(s):  
C. E. Botez ◽  
P. W. Stephens ◽  
C. Nunes ◽  
R. Suryanarayanan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Simulated Annealing ◽  
High Resolution ◽  
Rietveld Analysis ◽  
Powder Diffraction Data ◽  
Monoclinic Symmetry ◽  
X Ray ◽  
Symmetry Space ◽  
Symmetry Space Group

The crystal structure of anhydrous δ-D-mannitol (C6H14O6) was solved from high-resolution synchrotron X-ray powder diffraction data collected on a mixture containing 20% and 80% w/w of β- and δ-D-mannitol, respectively. The direct space simulated annealing program PSSP, and Rietveld analysis employing GSAS were used to determine and refine the structure. The polymorph has monoclinic symmetry, space group P21 with a=5.089 41(5) Å, b=18.2504(2) Å, c=4.917 02(5) Å, and β=118.303(2)°. There is one molecule in the irreducible volume of the unit cell. The pattern of hydrogen bonding is significantly different than the previously known α and β forms.

Crystal structure of dicalcium chromate hydrate

2004 ◽  
Vol 19 (2) ◽  
pp. 133-136
Author(s):  
C. E. Botez ◽  
P. W. Stephens ◽  
Oladipo Omotoso
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Direct Methods ◽  
Rietveld Analysis ◽  
Double Layers ◽  
Powder Diffraction Data ◽  
Monoclinic Symmetry ◽  
X Ray ◽  
Symmetry Space ◽  
Symmetry Space Group

Direct methods and Rietveld analysis were applied to high-resolution synchrotron X-ray powder diffraction data to solve the crystal structure of dicalcium chromate hydrate (Ca2CrO5⋅3H2O). The compound crystallizes in monoclinic symmetry (space group Cm, Z=2), with a=8.23575(5) Å, b=7.90302(4) Å, c=5.20331(3) Å, and β=98.0137(3)°. The structure is built from double-layers of CrO4 tetrahedra and CaO8 polyhedra that run parallel to the (001) plane.

Über das Oxomolybdat AgKCu3Mo4O16 mit Silber in siebenfacher Koordination / About the Oxomolybdate AgKCu3Mo4O16 with Silver in Seven-Fold Coordination

1995 ◽  
Vol 50 (2) ◽  
pp. 252-256 ◽  
Author(s):  
H. Szillat ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
X Ray ◽  
Silver Copper ◽  
Symmetry Space ◽  
Symmetry Space Group

Single crystals of AgKCu3Mo4O16 have been prepared by crystallization from melts and investigated by X-ray diffractometer techniques. This compound crystallizes with monoclinic symmetry, space group C2h5 - P21/c, a = 5.056(1), b = 14.546(4), c = 19.858(9) Å, β = 86.64(5)°, Z = 4. The crystal structure of AgKCu3Mo4O16 is closely related to K2Cu3Mo4O16 showing ribbons of edge-sharing CuO6 and AgO7 polyhedra. The ribbons are linked by tetrahedrally coordinated molybdenum and K2O10 groups. Another kind of MoO4 tetrahedra occupies the cavities inside the ribbons. The crystal structure and the coordination of silver, copper, potassium and molybdenum by oxygen are discussed with respect to K2Cu3Mo4O16.

scholarly journals X-ray powder diffraction analysis of a silver(I) cyclamate complex

2007 ◽  
Vol 22 (1) ◽  
pp. 68-70
Author(s):  
R. Putvinskis ◽  
C. O. Paiva Santos ◽  
M. Cavicchioli ◽  
A. C. Massabni
Keyword(s):  
Powder Diffraction ◽  
Powder Diffraction Data ◽  
Stoichiometric Mixture ◽  
Unit Cell Parameters ◽  
Monoclinic Symmetry ◽  
X Ray ◽  
Cell Parameters ◽  
Sodium Cyclamate ◽  
Symmetry Space ◽  
Symmetry Space Group

X-ray powder diffraction data collected for the complex silver(I) cyclamate [Ag(C6H12NO3S)] are reported. This material was obtained from a stoichiometric mixture of sodium cyclamate and AgNO3. The analysis of the data using the Le Bail method showed that the complex has monoclinic symmetry (space group C2/c). The unit cell parameters are a=31.85852(16) Å, b=6.25257(6) Å, c=8.46165(7) Å, and β=95.7651(5)°.

Isolierte 1∞[TeO5]-Oktaederketten im Bleitellurat Pb2TeO5 / Isolated 1∞[TeO5] Chains of Octahedra in the Lead Tellurate Pb2TeO5

1998 ◽  
Vol 53 (3) ◽  
pp. 287-290 ◽  
Author(s):  
B. Wedel ◽  
L. Wulff ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Lone Pair ◽  
Lattice Energy ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
X Ray ◽  
Symmetry Space ◽  
Symmetry Space Group

Abstract Single crystals of Pb2TeO5 have been prepared by flux techniques. X-ray investigations showed a new crystal structure with monoclinic symmetry, space group C4S -Cc, a = 13.099(3), b = 5.714(1), c = 7.520(2) Å, β = 123,80(3)°, Z = 4. Pb2TeO5 is characterized by 1∞[TeO5] chains of octahedra isolated from each other and incorporated into an edge, corner and face connected frame of PbO7 polyhedra. Possible positions of the lone pair of electrons of Pb2+ are estimated by calculations of Coulomb terms of lattice energy.

Ba4Mn2Ag2O(As04)4 , ein Barium-Mangan-Oxid-Arsenat mit nichtlinearen O-Ag-O-Hanteln / Ba4Mn2Ag2O(AsO4)4, a Barium Manganese Oxide-Arsenate Showing Nonlinear O-Ag-O Dumbbells

1998 ◽  
Vol 53 (5-6) ◽  
pp. 512-516 ◽  
Author(s):  
M. Staack ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Bond Angle ◽  
Magnetic Measurements ◽  
Solid State Reactions ◽  
Metallic Silver ◽  
Monoclinic Symmetry ◽  
X Ray ◽  
Symmetry Space ◽  
Symmetry Space Group

Abstract Single crystals of Ba4Mn2Ag2O(AsO4)4 have been prepared by solid state reactions using metallic silver as reactant. X-ray techniques led to monoclinic symmetry, space group D2h-P2,/m, a = 8.739(2), b = 5.912(1), c = 9.440(2) Å, β = 115.21(1)°, Z = 1. The crystal structure is characterized by O-Ag-O dumbbells, bond angle = 165,3°, containing one oxygen atom not associated with the arsenate groups. Considering these facts Ba4Mn2Ag2O(AsO4)4 may be seen as an oxide-arsenate or an oxoargentate(I)-arsenate. Assuming the oxidation state +II for manganese, as confirmed by magnetic measurements, the compound has an oxygen deficite which was accounted for by a split position model.

Zur Synthese und Kristallstruktur von Kupferzinkpyroboratoxid Cu2Zn(B2O5)O / Synthesis and Crystal Structure of Copper Zinc Pyroborate Oxide Cu2Zn(B2O5)O

1995 ◽  
Vol 50 (12) ◽  
pp. 1854-1858 ◽  
Author(s):  
Silke Busche ◽  
Karsten Bluhm
Keyword(s):  
Crystal Structure ◽  
X Ray Diffraction ◽  
Monoclinic Symmetry ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Square Planar ◽  
Significant Difference ◽  
Copper Zinc ◽  
Symmetry Space ◽  
Symmetry Space Group

The compound Cu2Zn(B2O5)O was prepared by using a B2O3 flux technique, and single crystals were investigated by X-ray diffraction (monoclinic symmetry, space group C52h-P21/c ). The structure is isotypic to Cu2Co(B2O5)O with lattice parameters a = 327.38(2), b = 1479.4(3), c = 915.39(13), β = 95.794(11)°, Z = 4, but with the significant difference that zinc is pentacoordinated by oxygen. Copper exhibits a nearly square planar or a square pyramidal coordination, respectively. The structure contains isolated B2O5 units and oxygen which is not coordinated to boron.

Charge-assisted hydrogen bonding in salts of 2-amino-1H-benzimidazole with 3-phenylpropynoic acid and oct-2-ynoic acid

2015 ◽  
Vol 71 (2) ◽  
pp. 146-151 ◽  
Author(s):  
Charmaine Arderne ◽  
Denise K. Olivier ◽  
Derek T. Ndinteh
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Computational Chemistry ◽  
Ion Pairs ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
Symmetry Space ◽  
Graph Sets ◽  
Symmetry Space Group ◽  
Hydrogen Bonded

The 100 K structures of two salts, namely 2-amino-1H-benzimidazolium 3-phenylpropynoate, C7H8N3+·C9H5O2−, (I), and 2-amino-1H-benzimidazolium oct-2-ynoate, C7H8N3+·C8H11O2−, (II), both have monoclinic symmetry (space groupP21/c) and display N—H...O hydrogen bonding. Both structures show packing with corrugated sheets of hydrogen-bonded molecules lying parallel to the [001] direction. Two hydrogen-bonded ring motifs can be identified and described with graph setsR22(8) andR44(16), respectively, in both (I) and (II). Computational chemistry calculations performed on both compounds show that the hydrogen-bonded ion pairs are more energetically favourable in the crystal structure than their hydrogen–bonded neutral molecule counterparts.

scholarly journals Symmetry reduction due to gallium substitution in the garnet Li6.43(2)Ga0.52(3)La2.67(4)Zr2O12

2016 ◽  
Vol 72 (3) ◽  
pp. 287-289 ◽  
Author(s):  
Lars Robben ◽  
Elena Merzlyakova ◽  
Paul Heitjans ◽  
Thorsten M. Gesing
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Lanthanum Zirconate ◽  
Cubic Symmetry ◽  
X Ray ◽  
Symmetry Space ◽  
Symmetry Space Group

Single-crystal structure refinements on lithium lanthanum zirconate (LLZO; Li7La3Zr2O12) substituted with gallium were successfully carried out in the cubic symmetry space groupI\overline{4}3d. Gallium was found on two lithium sites as well as on the lanthanum position. Due to the structural distortion of the resulting Li6.43(2)Ga0.52(3)La2.67(4)Zr2O12(Ga–LLZO) single crystals, a reduction of the LLZO cubic garnet symmetry fromIa\overline{3}dtoI\overline{4}3dwas necessary, which could hardly be analysed from X-ray powder diffraction data.

Zur Kristallchemie eines Natrium-Cadmium-Oxoiridats: Na3Cd2IrO6 / On the Crystal Chemistry of a Sodium Cadmium Oxoiridate: Na3Cd2IrO6

1996 ◽  
Vol 51 (6) ◽  
pp. 822-825 ◽  
Author(s):  
S. Frenzen ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Sodium Chloride ◽  
Single Crystals ◽  
Crystal Chemistry ◽  
Monoclinic Symmetry ◽  
Space Group ◽  
X Ray ◽  
Symmetry Space ◽  
Symmetry Space Group

Abstract Single crystals of Na3Cd2IrO6 have been prepared by crystallization from melts in closed silver tubes. The crystal structure was investigated by X-ray techniques. Na3Cd2IrO6, crystallizes with monoclinic symmetry, space group C32h-C2/m; a = 5.663(2), b = 9.783(3), c = 5.689(2) Å, β = 109.95(2)°, Z = 2. It is isotypic to M+5A7+O6 (M = Li, Na; A = Re, Os) and shows relations to the sodium chloride structure in spite of an ordered distribution of Na+, Cd2+ and Ir5+

Zur Darstellung und Kristallstruktur eines neuen Kupfer-Antimon-Oxomolybdats: CuSbMo2O8 / On the Synthesis and Crystal Structure of a New Copper Antimony Oxomolybdate: CuSbMo2O8

1995 ◽  
Vol 50 (5) ◽  
pp. 717-720 ◽  
Author(s):  
H. Szillat ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Structure Type ◽  
Monoclinic Symmetry ◽  
Unknown Compound ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
X Ray ◽  
Symmetry Space ◽  
Symmetry Space Group

Abstract Single crystals of the hitherto unknown compound CuSbMo2O8 were prepared by recrystallization from melts in closed copper tubes and investigated by X-ray diffractometer technique. CuSbMo2O8 crystallizes in a new structure type with monoclinic symmetry, space group C62h - I12/a1, a = 5.554(2), b = 4.916(1), c = 21.519(4) Å, β = 93.42(3)°, Z = 4. The crystal structure shows SbIII in a one-sided coordination by four oxygen. Molybdenum shows the rare octahedral coordination by oxygen. MoO6 and CuO6 octahedra form triple layers stacked and connected by Sb ions along [001].

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