Improvement of X-ray powder diffraction patterns of the spin transition polymer [Fe(Htrz)3](ClO4)2⋅1.85H2O

2001 ◽  
Vol 16 (1) ◽  
pp. 37-41 ◽  
Author(s):  
E. Smit ◽  
B. Manoun ◽  
S. M. C. Verryn ◽  
D. de Waal
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Spin Transition ◽  
Powder Diffraction Data ◽  
High Quality ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns

The effects of proper drying and grinding of [Fe(Htrz)3](ClO4)2⋅1.85H2O specimens on the quality of X-ray powder patterns are illustrated (Htrz=1H-1,2,4-Triazole). A procedure is suggested to achieve high-quality, reproducible X-ray powder patterns of the compound. The observed powder diffraction data of the compound are reported together with preliminary indices calculated for a monoclinic system with cell parameters a=15.8160 Å, b=20.6134 Å, c=13.0321 Å, β=103.83° and Volume=4125.633 Å3, with reliability factors: M15=10.4, F15=22.0 (0.0100; 68) and space group P21/m. This compound is very similar to the compound [Cu(Hyetrz)3](ClO4)2⋅3H2O and a comparison is made between the cell parameters of the two compounds

X-ray powder diffraction data of anilinium trimolybdate tetrahydrate and anilinium trimolybdate dihydrate

1999 ◽  
Vol 14 (4) ◽  
pp. 280-283 ◽  
Author(s):  
A. Rafalska-Łasocha ◽  
W. Łasocha ◽  
M. Michalec
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Room Temperature ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns

The X-ray powder diffraction patterns of anilinium trimolybdate tetrahydrate, (C6H5NH3)2Mo3O10·4H2O, and anilinium trimolybdate dihyhydrate, (C6H5NH3)2Mo3O10·2H2O, have been measured in room temperature. The unit cell parameters were refined to a=11.0670(7) Å, b=7.6116(8) Å, c=25.554(3) Å, space group Pnma(62) and a=17.560(2) Å, b=7.5621(6) Å, c=16.284(2) Å, β=108.54(1)°, space group P21(4) or P21/m(11) for orthorhombic anilinium trimolybdate tetrahydrate and monoclinic anilinium trimolybdate dihydrate, respectively.

X-ray powder diffraction data for three red azo pigments: sodium, barium, and ammonium lithol salts

2017 ◽  
Vol 32 (3) ◽  
pp. 187-192 ◽  
Author(s):  
Alicja Rafalska-Łasocha ◽  
Marta Grzesiak-Nowak ◽  
Piotr Goszczycki ◽  
Katarzyna Ostrowska ◽  
Wiesław Łasocha
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Monoclinic Space Group ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
Space Groups ◽  
Cell Parameters ◽  
Synthesis Procedure ◽  
Diffraction Patterns

Lithol reds belong to the group of azo pigments, which were popular artists’ colouring materials in the first half of the twentieth century. These pigments were also used in many branches of industry. Here, we report X-ray powder diffraction data, unit-cell parameters, and space groups for three compounds from this group: sodium (E)-2-((2-hydroxynaphthalen-1-yl)diazenyl)naphthalene-1-sulphonate monohydrate (Na lithol red), monoclinic, space group C2/c, with cell parameters a = 33.343(7), b = 6.667(2), c = 16.397(4) Å, β = 90.83°, V = 3644.51 Å3, Z = 8; barium (E)-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulphonate trihydrate (Ba lithol red), monoclinic, space group P21/m, with cell parameters a = 17.758(9), b = 6.209(4), c = 16.857(8) Å, β = 92.07°, V = 1857.39 Å3, Z = 2; and ammonium (E)-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulphonate monohydrate (NH4 lithol red), monoclinic, space group P2/c, with cell parameters a = 17.721(5), b = 6.428(3), c = 16.911(5) Å, β = 100.31(3)°, V = 1895.31 Å3, and Z = 4. In the first and third cases we synthesised the pigments in their monohydrate form, performed X-ray powder diffraction measurements, and indexed all of the obtained diffraction maxima. In the case of the barium compound, despite many efforts in the course of the synthesis procedure, the powder diffraction patterns of the obtained samples were not of the best quality. Nevertheless, we indexed the best one and found a reliable space group and cell parameters.

X-ray powder diffraction data for five lanthanoid chromates [Ln2(CrO4)3(H2O)5]·2H2O (Ln=La,Pr,Nd,Sm,Eu)

1994 ◽  
Vol 9 (2) ◽  
pp. 98-104
Author(s):  
Jaakko Leppä-aho ◽  
Jussi Valkonen
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns

X-ray powder diffraction data are reported for a series of isomorphous compounds of [Ln2(CrO4)3(H2O)5]·2H2O, where Ln=La, Pr, Nd, Sm, or Eu. The compounds crystallize in monoclinic space group P21/c (No: 14) with Z=4. Refined unit cell parameters and indexed powder diffraction patterns are given.

X-ray powder diffraction data for two new N-substituted 3,4-dihydrospiro-2(1H) quinolines

1999 ◽  
Vol 14 (4) ◽  
pp. 249-252 ◽  
Author(s):  
J. A. Henao ◽  
A. Palma ◽  
V. V. Kouznetsov ◽  
J. M. Delgado
Keyword(s):  
Key Words ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns

The X-ray powder diffraction patterns for two N-substituted tetrahydroquinolines are reported. N-(α-Chloroacetyl)-6-methoxy-3,4-dihydro-4-methylspiro[cyclohexane-1′,2(1H)quinoline], C18H24ClNO2, and N-(α-chloroacetyl)-6-chloro-3,4-dihydro-4-methylspiro[cyclohexane-1′,2(1H)-quinoline], C17H21Cl2NO are monoclinic, with refined unit cell parameters a=1.4471(3), b=0.9600(4), c=1.1948(3) nm, β=93.21(2)°, V=1.6573(6) nm3, Z=4, Dx=1.29 gcm−3, and a=1.4487(3), b=0.9878(2), c=1.1390(2) nm, β=91.66(2)°, V=1.6294(4) nm3, Z=4, and Dx=1.32 gcm−3, respectively, with space group P21/n (No. 14).Key words: powder diffraction data, spirotetrahydroquinolines.

Structure of a new compound KBaB5O9 and photoluminescence characteristics of KBaB5O9:Eu3+

2007 ◽  
Vol 22 (4) ◽  
pp. 292-294 ◽  
Author(s):  
Y. P. Sun ◽  
Yinxiao Du ◽  
W. Y. Wang ◽  
Ming He ◽  
G. M. Cai ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Two Dimensional ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters ◽  
Dimensional Network

Crystal structure of a new compound KBaB5O9 has been investigated from X-ray powder diffraction data. This compound is isostructural with KSrB5O9 and crystallizes in the monoclinic system with space group P21/c. Unit-cell parameters are a=6.7200(2) Å, b=8.3256(2) Å, c=14.3674(4) Å, and β=92.6103(3) deg. Its structure contains both B3O7 and B3O8 rings, which share a common B atom to form a complex two dimensional network constituting the basic B5O9 unit in the formula. Adjacent networks are bound together by Ba and K atoms, which have eight- and nine-coordinate sites, respectively. In addition, DTA and TGA curves reveal that KBaB5O9 decomposes at 798 °C. Photoluminescence (PL) characteristics of KBaB5O9:Eu3+ have been studied. The PL spectra show the strongest emission at 618 nm and the quench concentration of Eu3+ is 4 at. %.

X-ray powder diffraction data for the identification of boracite-group minerals

1995 ◽  
Vol 10 (4) ◽  
pp. 250-260 ◽  
Author(s):  
Peter C. Burns
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Poor Agreement ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns ◽  
Good Agreement

An X-ray powder-diffraction pattern for boracite, Mg3B7O13Cl, is reported. Boracite is orthorhombic, space group Pca21, and the refined unit-cell parameters are a=8.557(6), b=8.553(8), c= 12.09(1) Å. X-ray powder-diffraction patterns have been calculated for the boracite-group minerals boracite, ericaite, trembathite and congolite. The calculated pattern for boracite is in good agreement with the observed pattern reported here, but the PDF entry (5-710) for boracite is missing several intense peaks. The calculated pattern for ericaite is in poor agreement with the PDF entry (29-697) for ericaite, and PDF 29-697 is for congolite, not ericaite. The calculated powder patterns presented here for these four minerals will facilitate their identification via X-ray powder diffraction. © 1995 International Centre for Diffraction Data.

Improved powder diffraction data for two cholesterol derivatives

2003 ◽  
Vol 18 (4) ◽  
pp. 306-308 ◽  
Author(s):  
Manuela Ramos Silva ◽  
Ana Matos Beja ◽  
José António Paixa˜o ◽  
Abílio J. F. N. Sobral ◽  
Ana S. M. Ressurreição ◽  
...  
Keyword(s):  
Single Crystal ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns ◽  
Atomic Parameters

New X-ray powder diffraction patterns for two cholesterol derivatives, cholest-4-ene-3,6-dione and cholest-4-en-3-one are reported in the range 0<2θ<115°. Both compounds crystallize in similar monoclinic cells in space-group P21, with unit cell parameters a=10.481(3) Å, b=8.0354(8) Å, c=14.677(3) Å, β=105.265(7)°, V=1192.5(4) Å3 for C27H42O2, and a=10.703(2) Å, b=7.8750(6) Å, c=14.660(3) Å, β=105.205(14)°, V=1192.4(4) Å3 for C27H44O. The patterns, confirmed by single-crystal studies, do not match the PDF 17-1144 and PDF 10-649. A fitting of the overall parameters was performed with Fullprof using the atomic parameters obtained from single-crystal studies.

Synthesis and X-ray powder diffraction data of 7-fluoro-2-exo-(2-methylpropen-1-yl)-2,3,4,5-tetrahydro-1,4-epoxybenzo[b]azepine

2013 ◽  
Vol 28 (1) ◽  
pp. 49-52 ◽  
Author(s):  
M. A. Macías ◽  
J. A. Henao ◽  
Lina María Acosta ◽  
Alirio Palma
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Stereoselective Synthesis ◽  
Dipolar Cycloaddition ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters ◽  
Xrpd Pattern

The stereoselective synthesis of 7-fluoro-2-exo-(2-methylpropen-1-yl)-2,3,4,5-tetrahydro-1,4-epoxybenzo[b]azepine was developed by intramolecular 1,3-dipolar cycloaddition of the nitrone derived from the corresponding 2-allyl-4-fluoro-N-(3-methylbut-2-enyl)aniline. The X-ray powder diffraction (XRPD) pattern for the new compound was analyzed and found to crystallize in a monoclinic system with space group P21/m (No. 11) and refined unit-cell parameters a = 11.655(5) Å, b = 5.850(2) Å, c = 18.314(4) Å, β = 104.27(3) and V = 1210.1 (6) Å3.

New X-ray powder diffraction data for thallium pentaborates Tl[B5O6(OH)4]·2H2O and TlB5O8

1999 ◽  
Vol 14 (3) ◽  
pp. 237-239 ◽  
Author(s):  
M. Touboul ◽  
N. Penin ◽  
L. Seguin
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Figures Of Merit ◽  
Diffraction Patterns

Precise X-ray powder diffraction patterns of hydrated and anhydrous thallium pentaborates have been collected on a D5000 diffractometer with a primary monochromated beam (λ Cu Kα1=1.5406 Å). Refinement of indexed reflections led to the following unit cell parameters: a=11.279(1)Å, b=7.1507(6)Å, c=13.953(1)Å, β=94.164(7)° in the P21/c space group with Z=4, Dx=2.713 gcm−3, Dm=2.6 gcm−3 for Tl[B5O6(OH)4]·2H2O and a=7.5698(5)Å, b=11.9509(6)Å, c=14.759(1)Å in the Pbca space group with Z=8, Dx=3.844 gcm−3, Dm=3.6 gcm−3 for TlB5O8. Very good Smith and Snyder figures of merit have been obtained: F30=139.7 (0.0043, 50) for Tl[B5O6(OH)4]·2H2O and F30=139.3 (0.0054, 40) for TlB5O8.

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

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.

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