A novel powder diagrams indexing, using classical geometry

Based only on a geometrical approach, we present a technique to index powder diffraction diagrams. This would allow us to find the cell parameters from the experimental data. It is well known that methods proposed in the literature make a direct use of the experimental data to build the cell, whereas our approach exploits them to calculate theoretical values, which could be multiples of two of the three vectors' lengths of the unit cell, and then uses them along with the experimental values. To show the effectiveness of the proposed algorithm, several examples, requiring only minor limitations in linear dimensions (<35 Å) and volume (<4500 Å3), are treated. For all considered cases, except the triclinic symmetry that is time consuming, the corresponding FORTRAN routine is executed in a reasonable time (<3 min with a 3 GHz processor).

Download Full-text

X-ray powder diffraction data for tetrazene nitrate monohydrate, C2H9N11O4

Powder Diffraction ◽

10.1017/s0885715621000579 ◽

2021 ◽

pp. 1-3

Author(s):

J. Maixner ◽

J. Ryšavý

Keyword(s):

Cell Volume ◽

Powder Diffraction ◽

Diffraction Data ◽

Unit Cell Volume ◽

Unit Cell ◽

Powder Diffraction Data ◽

Unit Cell Parameters ◽

Space Group ◽

X Ray ◽

Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for tetrazene nitrate monohydrate, C2H9N11O4, are reported [a = 5.205(1) Å, b = 13.932(3) Å, c = 14.196(4) Å, β = 97.826(3)°, unit-cell volume V = 1019.8(4) Å3, Z = 4, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurities were observed.

Download Full-text

X-ray powder diffraction analysis of a nonlinear optical material o–chlorobenzol–benzoyl thiourea

Powder Diffraction ◽

10.1017/s0885715600009428 ◽

1997 ◽

Vol 12 (1) ◽

pp. 47-48 ◽

Cited By ~ 17

Author(s):

Zong-ming Jin ◽

Bo Zhao ◽

Weiqun Zhou ◽

Zheng Jin

Keyword(s):

Powder Diffraction ◽

Diffraction Data ◽

Nonlinear Optical ◽

Optical Material ◽

Nonlinear Optical Material ◽

Unit Cell Parameters ◽

X Ray ◽

Cell Parameters ◽

Figures Of Merit ◽

Experimental Values

A nonlinear optical material, o–chlorobenzol–benzoyl thiourea (C14H11ClN2OS), has been characterized by X-ray powder diffraction. Experimental values of 2θ corrected for systematic errors, relative peak intensities, values of d, and the Miller indices of 78 observed reflection with 2θ up to 72° are reported. The powder diffraction data have been evaluated, and the figures-of-merit are reported. The unit cell parameters least-squares refined from 28 nonoverlapping peaks of the monoclinic compound with a P2 space group are a=13.2797(4) Å, b=12.4058(8) Å, c=8.1561(2) Å, β=95.398(1)°, V=1337.7(4) Å3, Z=4, Dx=1.444 g/cm3. © 1997 International Centre for Diffraction Data.

Download Full-text

X-ray powder diffraction study of ZnGa2Te4

Powder Diffraction ◽

10.1154/1.1424263 ◽

2002 ◽

Vol 17 (1) ◽

pp. 41-43 ◽

Cited By ~ 13

Author(s):

Rashmi ◽

U. Dhawan

Keyword(s):

Diffraction Study ◽

Powder Diffraction ◽

Diffraction Data ◽

Unit Cell ◽

Powder Diffraction Data ◽

Unit Cell Parameters ◽

Tetrahedral Structure ◽

X Ray ◽

Cell Parameters ◽

Ray Density

ZnGa2Te4 was found to crystallize in a defect tetrahedral structure with possible space group I4(82) with Z=2. Complete X-ray powder diffraction data were obtained and the unit cell parameters a and c and X-ray density were calculated. These were a=0.5930(1) nm, c=1.1859(3) nm, and Dx=5.7×103 kg/m3.

Download Full-text

X-ray powder diffraction data for ertapenem side chain, C20H19N3O7S

Powder Diffraction ◽

10.1017/s0885715617000513 ◽

2017 ◽

Vol 32 (3) ◽

pp. 203-205

Author(s):

Xiang Lin ◽

Wei Ling Zhuo ◽

Qiao Hong Du ◽

Xi Lin Peng ◽

Hui Li

Keyword(s):

Powder Diffraction ◽

Diffraction Data ◽

Unit Cell Volume ◽

Unit Cell ◽

Side Chain ◽

Powder Diffraction Data ◽

Unit Cell Parameters ◽

Space Group ◽

X Ray ◽

Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for ertapenem side chain, C20H19N3O7S, are reported [a = 4.907(6) Å, b = 18.686(3) Å, c = 22.071(1) Å, α = γ = 90°, β = 90.759(5)°, unit-cell volume V = 2023.82 Å3, Z = 4, ρcal = 1.462 g cm−3, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurity was observed.

Download Full-text

X-ray powder diffraction data for copper(II), bis[(2E)-3-methoxy-2-[(2,6-dimethylphenyl)imino]-4-[(2,6-dimethylphenyl)imino-κN]-3-pentanolato-κO] complex

Powder Diffraction ◽

10.1017/s0885715613000456 ◽

2013 ◽

Vol 28 (4) ◽

pp. 296-298

Author(s):

R. Pažout ◽

J. Maixner ◽

A.S. Jones ◽

J. Merna

Keyword(s):

Cell Volume ◽

Powder Diffraction ◽

Diffraction Data ◽

Unit Cell Volume ◽

Unit Cell ◽

Powder Diffraction Data ◽

Unit Cell Parameters ◽

Space Group ◽

X Ray ◽

Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for a new bis(β-diiminato) Cu(II) complex, C44H54CuN4O4, are reported [a = 8.683(3) Å, b = 11.216(3) Å, c = 11.753(4) Å, α = 66.27(3), β = 84.61(3), γ = 78.85(3), unit-cell volume V = 1027.77 Å3, Z = 1, and space group P-1]. All measured lines were indexed and are consistent with the P-1 space group. No detectable impurity was observed.

Download Full-text

X-ray powder diffraction data for deoxyschisandrin

Powder Diffraction ◽

10.1017/s0885715613000067 ◽

2013 ◽

Vol 28 (3) ◽

pp. 231-233 ◽

Cited By ~ 1

Author(s):

Li Li Zhang ◽

Qing Qing Pan ◽

Dan Xiao ◽

Xiao Qing Wu ◽

Qing Wang ◽

...

Keyword(s):

Cell Volume ◽

Powder Diffraction ◽

Diffraction Data ◽

Unit Cell Volume ◽

Unit Cell ◽

Powder Diffraction Data ◽

Unit Cell Parameters ◽

Space Group ◽

X Ray ◽

Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for deoxyschisandrin, C24H32O6, are reported [a = 13.083(3) Å, b = 19.563(9) Å, c = 8.805(6) Å, β = 90.472(0)°, unit-cell volume V = 2253.82 Å3, Z = 4, and space group P21]. All measured lines were indexed and are consistent with the P21 space group. No detectable impurity was observed.

Download Full-text

X-ray powder diffraction data for lanthanum trilactate trihydrate

Powder Diffraction ◽

10.1017/s088571561500010x ◽

2015 ◽

Vol 30 (2) ◽

pp. 182-184 ◽

Cited By ~ 2

Author(s):

R. Pažout ◽

J. Maixner ◽

V. Bartůněk

Keyword(s):

Powder Diffraction ◽

Diffraction Data ◽

Organometallic Compound ◽

Unit Cell Volume ◽

Unit Cell ◽

Powder Diffraction Data ◽

Unit Cell Parameters ◽

Space Group ◽

X Ray ◽

Cell Parameters

X-ray powder diffraction data, unit cell parameters, and space group for a new organometallic compound, lanthanum trilactate trihydrate, LaC9H21O12, are reported [a = 9.986(1) Å, b = 9.158(1) Å, c = 11.200(1) Å, α = 115.08(1), β = 117.41(1), γ = 88.61(1), unit cell volume V = 804.70 Å3, Z = 2 and space group P1]. All measured lines were indexed. No detectable impurity was observed.

Download Full-text

Crystal and X-Ray Powder Data for a New Organic Diphosphate [NH3(CH2)2NH3]2·P207

Powder Diffraction ◽

10.1017/s0885715600017541 ◽

1991 ◽

Vol 6 (4) ◽

pp. 228-230

Author(s):

Slaheddine Kamoun

Keyword(s):

Powder Diffraction ◽

Diffraction Data ◽

Unit Cell ◽

Monoclinic Space Group ◽

Powder Diffraction Data ◽

Metathesis Reaction ◽

Chemical Preparation ◽

Unit Cell Parameters ◽

X Ray ◽

Cell Parameters

AbstractWith the help of Boulle's metathesis reaction, we have succeeded in preparing the compound [NH3(CH2)2NH3]2·P207. We describe its chemical preparation and main crystallographic features. The bis(ethylenediammonium) diphosphate salt is monoclinic, space group C2/c, with Z = 4. Unit cell parameters and powder diffraction data for this salt are reported.

Download Full-text

X-ray powder diffraction data for 7-ethyl-14-nitro-camptothecin, C22H19N3O6

Powder Diffraction ◽

10.1017/s0885715618000684 ◽

2018 ◽

Vol 33 (4) ◽

pp. 327-329

Author(s):

Wan Wang ◽

Zili Suo ◽

Lidong Liao ◽

Hui Li

Keyword(s):

Cell Volume ◽

Powder Diffraction ◽

Diffraction Data ◽

Unit Cell Volume ◽

Unit Cell ◽

Powder Diffraction Data ◽

Unit Cell Parameters ◽

Space Group ◽

X Ray ◽

Cell Parameters

X-ray powder diffraction (XRD) data, unit-cell parameters and space group for 7-ethyl-14-nitro-camptothecin, C22H19N3O6, are reported [a = 10.987(5) Å, b = 10.941 (9) Å, c = 8.438 (2) Å, α = 71.321(6)°, β = 96.145(0)°, γ = 95.139(3)°, unit-cell volume V = 953.87 Å3, Z = 2, ρcal = 1.467 g cm−3, and space group P-1]. All measured lines were indexed and are consistent with the P-1 space group. No detectable impurities were observed.

Download Full-text

X-ray powder diffraction analysis of 2-exo-(β-pyridyl)-6-exo-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane

Powder Diffraction ◽

10.1154/1.1515298 ◽

2003 ◽

Vol 18 (1) ◽

pp. 47-49

Author(s):

J. C. Poveda ◽

J. A. Henao ◽

J. A. Pinilla ◽

V. V. Kouznetsov ◽

C. Ochoa

Keyword(s):

Diffraction Analysis ◽

Diffraction Pattern ◽

Powder Diffraction ◽

Heterocyclic System ◽

Unit Cell ◽

Unit Cell Parameters ◽

Space Group ◽

X Ray ◽

Cell Parameters

The X-ray powder diffraction pattern for a bridgehead heterocyclic system was determined. 2-exo-(β-pyridyl)-6-exo-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane, C16H16N2O, is triclinic with refined unit cell parameters a=1.1012(2), b=1.3950(2), c=1.0074(3) nm, α=111.09(2)°, β=104.97(2)°, γ=77.38(2)°, V=1.3813(3) nm3, Z=4, and Dx=1.212 g/cm3 with space group P-1 (No. 2).

Download Full-text