Crystallography Open Database

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3500048 CIFF6 K2 ZrP n m a10.30844; 6.02909; 23.80175
90; 90; 90
1479.29Lubomir Smrcok; Armel Le Bail; Miroslav Boca
Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT
Personal communication to COD, 2016
3500049 CIFBa F7 Fe MnC 1 2/c 113.7972; 5.3432; 14.7638
90; 90.831; 90
1088.29Armel Le Bail
BaMnFeF7 fluoride glass recrystallizing at 440 C in the BaMnGaF7 structure type instead of the BaMnFeF7 type
Personal communication to COD, 2016
3500050 CIFBa Cu F7 GaC 1 2/c 110.6199; 9.8809; 5.6263
90; 118.551; 90
518.59Armel Le Bail
BaCuGaF7 fluoride glass recrystallizing at 500 C in the BaCuGFeF7 structure type
Personal communication to COD, 2016
3500051 CIFBa F7 Ga ZnP 1 21/c 15.4045; 10.7701; 9.0421
90; 95.021; 90
524.29Armel Le Bail
BaZnGaF7 fluoride glass recrystallizing at 500 C in the BaMnFeF7 structure type
Personal communication to COD, 2016
3500052 CIFF10 Ga2 H2 O Sr2C m c e7.79236; 19.6501; 10.6869
90; 90; 90
1636.39Armel Le Bail
Sr2Ga2F10.H2O isostructural with Sr2Fe2F10.H2O
Personal communication to COD, 2016
3500053 CIFCr2 F10 H2 O Sr2C m c e7.773; 19.7953; 10.7228
90; 90; 90
1649.91Armel Le Bail
Sr2Cr2F10.H2O isostructural with Sr2Fe2F10.H2O
Personal communication to COD, 2016
3500054 CIFLi3 Mg2 Nb O6F d d d :28.55706; 5.8935; 17.7013
90; 90; 90
892.69Armel Le Bail
A 1995 neutron/X-ray study of Li3Mg2NbO6 stopped because of Mather et al., J. Mater Chem. 1995, 5, 1177-1182
Personal communication to COD, 2016
3500055 CIFLi3 Mg2 Nb O6F d d d :28.55816; 5.90289; 17.7437
90; 90; 90
896.37Armel Le Bail
A 1995 neutron/X-ray study of Li3Mg2NbO6 stopped because of Mather et al., J. Mater Chem. 1995, 5, 1177-1182
Personal communication to COD, 2016
3500056 CIFH12 Ni12 O38 P8P 63 m c12.4544; 12.4544; 4.94856
90; 90; 120
664.75Armel Le Bail
Ni12(HPO4)6(PO4)2(OH)6 P63mc related to COD 4313804 and to COD 1000115 and dumortierite
Personal communication to COD, 2016
3500057 CIFAl2 As2 Cs2 O9P -17.2333; 8.2043; 5.0263
107.246; 108.268; 95.195
264.92Lubomir Smrcok; Yvon Laligant; Armel Le Bail
Cs2Al2As2O9 solved ab initio from X-ray powder diffraction data in 1998
Personal communication to COD, 2016
3500058 CIFCr F13 Pb5P 1 21/m 18.2137; 6.0253; 12.282
90; 100.1; 90
598.42Armel Le Bail
Approaching the crystal structure of Pb5CrF13 (a big mess indeed : systematic twinning)
Personal communication to COD, 2016
3500059 CIF
HKL
O4 Pd SI 1 2/m 14.9466; 4.9481; 6.1943
90; 92.8096; 90
151.43Yvon Laligant; Armel Le Bail
Approaching the crystal structure of N-PdSO4 in the monoclinic subcell a/2, b/2, c/2 (see J. Alloys and Compounds 216, 1994, 11-19)
Personal communication to COD, 2016
3500060 CIFAs2 H8 Na O14 V2P -16.428; 6.4306; 6.9534
91.823; 107.035; 90.076
274.66Armel Le Bail
Na(VO)2(AsO4)2(H20)4 isostructural with the phosphate Na(VO)2(PO4)2(H20)4
Personal communication to COD, 2016
3500061 CIFF5 Ga PbI 4/m14.4782; 14.4782; 7.321
90; 90; 90
1534.62Armel Le Bail
Rietveld refinement of the crystal structure of PbGaF5 in the BaTiF5 structure type, I4/m
Personal communication to COD, 2016
3500062 CIFC10 H16 N6 SP 1 21/n 110.69885; 18.81823; 6.82475
90; 111.285; 90
1280.32Armel Le Bail
Rietveld refinement of the crystal structure of cimetidine from synchrotron data
Personal communication to COD, 2016
3500063 CIFC6 H13 Mn O8P 1 21/m 17.9489; 6.7664; 10.9689
90; 106.406; 90
565.95Armel Le Bail
Rietveld refinement of the crystal structure of manganese(III) triacetate dihydrate from x-ray powder diffraction data
Personal communication to COD, 2016
3500064 CIFC2 Na2 O4P 1 21/c 13.48379; 5.2591; 10.42762
90; 93.0959; 90
190.772Armel Le Bail
Rietveld refinement of the structure of Na2C2O4
Personal communication to COD, 2017
3500065 CIFCr O8 Pb5P 1 21/c 114.8349; 11.71072; 11.61249
90; 90.9883; 90
2017.11Armel Le Bail
Rietveld refinement of the crystal structure of Pb5CrO8 from neutron powder diffraction data
Personal communication to COD, 2017
3500066 CIF
HKL
C18 H11 Br OP 1 21/n 14.4651; 13.7593; 20.7282
90; 90.857; 90
1273.33Thierry Maris
Personal communication to COD, 2017
3500067 CIF
HKL
Al Cl3 H12 O6R -3 c11.8359; 11.8359; 11.8492
90; 90; 120
1437.55Maris, Thierry
Personal communication to COD, 2017
3500068 CIF
HKL
C8 H10 O2C 1 2/c 115.0049; 7.5241; 13.8287
90; 117.323; 90
1387.06Thierry Maris
Personal communication to COD, 2017
3500069 CIF
HKL
C12 H32 Cl2 N2 OP 1 2/c 115.1054; 5.0745; 10.7172
90; 91.721; 90
821.13Thierry Maris
Personal communication to COD, 2017
3500070 CIF
HKL
C5 H4 Br N OC 1 2/c 113.1602; 9.0351; 11.5554
90; 121.185; 90
1175.44Thierry Maris
Personal communication to COD, 2017
3500071 CIF
HKL
C7 H3 N3I 1 2/a 17.4485; 6.1845; 13.4791
90; 95.757; 90
617.79Thierry Maris
Personal communication to COD, 2017
3500072 CIF
HKL
C18 H12 B3 F3 O3P 1 21/m 13.8295; 20.8392; 10.4262
90; 97.142; 90
825.59Thierry Maris
2,4,6-tris(4'-fluorophenyl)-1,3,5,2,4,6-trioxatriborane
Personal communication to COD, 2019
3500073 CIFH46 Mn2 Mo12 O63 SiP -113.379; 13.929; 15.311
80.61; 71.99; 71.82
2571Olmstead, Marilyn
Personal communication to COD, 2017
3500074 CIF
HKL
C12 H26 N8 O10 PtP -17.389; 7.442; 10.975
71.73; 78.2; 74.3
547Jorge A. R. Navarro; Miguel Quirós
trans-diamminediaquaplatinum(II) nitrate ‒ 2-oxo-1H-pyrimidine 1:2
Personal communication to COD, 2018
3500075 CIF
HKL
C7 H9 N3 O3P 1 21/n 18.9021; 9.6475; 9.567
90; 107.713; 90
782.69Miguel N. Moreno-Carretero
Personal communication to COD, 2018
3500076 CIFC6 H14 N4C 1 2/m 15.2771; 15.911; 4.6211
90; 108.58; 90
367.78Maldonado, Ana L.; Flores-Alamo, Marcos
?
Personal communication to COD, 2018
3500077 CIFAl H4 O6 PP 1 21/n 19.627; 9.587; 9.569
90; 103.6; 90
858.399Ismael Jimenez Calvo
Personal communication to COD, 2019
3500079 CIFC40 H84 Br NC 1 2/c 113.5933; 13.7213; 44.838
90; 90.119; 90
8363.1Thierry Maris
Tetradecylammonium Bromide
Personal communication to COD, 2019
3500080 CIF
HKL
C12 H28 Br NI -48.2048; 8.2048; 10.7389
90; 90; 90
722.93Thierry Maris
Tetrapropylammonium Bromide
Personal communication to COD, 2019
3500081 CIF
HKL
C16 H36 Br NC 1 2/c 113.9825; 13.8659; 20.0516
90; 110.348; 90
3645.01Thierry Maris
Tetrabutylammonium Bromide
Personal communication to COD, 2019
3500082 CIF
HKL
C20 H44 Br NC c c a :210.5034; 22.9748; 9.2342
90; 90; 90
2228.3Thierry Maris
Tetrapentylammonium Bromide
Personal communication to COD, 2019
3500083 CIF
HKL
C24 H52 I NA e a 210.0773; 10.0124; 26.219
90; 90; 90
2645.4Thierry Maris
Tetrahexylammonium Iodide
Personal communication to COD, 2019
3500084 CIF
HKL
C28 H60 Br NA e a 29.787; 9.7825; 31.3951
90; 90; 90
3005.8Thierry Maris
Tetraheptylammonium bromide
Personal communication to COD, 2019
3500085 CIF
HKL
C32 H68 Br NP -4 b 29.7042; 9.7042; 18.6896
90; 90; 90
1760.03Thierry Maris
Tetraoctylammonium bromide
Personal communication to COD, 2019
3500086 CIF
HKL
C4 H12 Br NP 4/n m m :27.659; 7.659; 5.4566
90; 90; 90
320.09Thierry Maris
Tetramethylammonium bromide
Personal communication to COD, 2019
3500087 CIF
HKL
C8 H20 Br NR -3 c :H12.0127; 12.0127; 35.1627
90; 90; 120
4394.34Thierry Maris
Tetraethylammonium Bromide
Personal communication to COD, 2019
3500088 CIF
HKL
C21 H37 B OP 21 21 218.6614; 9.6467; 23.5332
90; 90; 90
1966.29Thierry Maris
methyl bis(2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)borinate
Personal communication to COD, 2020
3500089 CIF
HKL
C7 H7 I OP c a 216.2275; 7.2083; 16.8213
90; 90; 90
755.1Thierry Maris
1-iodo-4-methoxybenzene
Personal communication to COD, 2020
3500090 CIF
HKL
C9 H11 B O4P 1 21/c 18.3595; 21.821; 10.8558
90; 92.71; 90
1978.02Thierry Maris
(4-(ethoxycarbonyl)phenyl)boronic acid
Personal communication to COD, 2020
3500091 CIF
HKL
C11 H14 N2 O6P b c a16.9583; 6.7846; 20.6053
90; 90; 90
2370.75Thierry Maris
benzoic acid 3,5-dicarboxylate ethylenediammonium
Personal communication to COD, 2020
3500092 CIF
HKL
C17 H26 N4 O9 SP 1 21/n 19.7597; 16.5287; 13.0405
90; 97.776; 90
2084.29Thierry Maris
benzoic acid 3,5-dicarboxylate N-N'-bis(2-Ammonioethyl)oxamide dimethylsulfoxide'
Personal communication to COD, 2020
3500093 CIF
HKL
C19 H34 Br NP -111.5313; 13.1325; 14.2336
82.52; 67.38; 80.662
1957.8Thierry Maris
Tributylbenzylammonium bromide
Personal communication to COD, 2020
3500094 CIF
HKL
C10 H12 O4P 1 21/c 112.1064; 7.0963; 11.6561
90; 109.926; 90
941.43Thierry Maris
2,3,4-trimethoxybenzaldehyde
Personal communication to COD, 2020
3500095 CIF
HKL
C24 H32 O6P 41 21 29.1629; 9.1629; 50.2545
90; 90; 90
4219.3Thierry Maris
Desonide
Personal communication to COD, 2020
3500096 CIF
HKL
C6 H6 B N O4P 1 21/c 18.1432; 7.6307; 12.1977
90; 104.147; 90
734.96Thierry Maris
3(nitrophenyl)boronic acid
Personal communication to COD, 2020
3500097 CIF
HKL
C9 H10 O3P 1 21/c 111.6577; 13.1592; 11.534
90; 109.098; 90
1672Thierry Maris
Ethyl p-hydroxybenzoate
Personal communication to COD, 2020
3500098 CIF
HKL
C6 H8 O6P 1 21 16.5747; 7.4299; 6.7388
90; 93.33; 90
328.63Thierry Maris
beta-D-Glucurono-1,4-lactone
Personal communication to COD, 2020
3500099 CIFC72 H148 Br NP -19.2166; 9.386; 40.8259
84.677; 86.411; 89.304
3509.5Thierry Maris
tetraoctadecylammonium bromide
Personal communication to COD, 2020
3500100 CIF
HKL
C8 H12 N4 O4P 21 21 215.6352; 7.1096; 24.7718
90; 90; 90
992.46Thierry Maris
Personal communication to COD, 2020
3500101 CIF
HKL
C9 H12 O3P n a 2112.9744; 5.1182; 12.7942
90; 90; 90
849.61Thierry Maris
Personal communication to COD, 2020
3500102 CIF
HKL
C9 H11 Br O3C 1 2/c 130.333; 4.6431; 14.0351
90; 98.309; 90
1955.9Thierry Maris
Personal communication to COD, 2020
3500103 CIF
HKL
C8 H9 Br O2P n m a11.9181; 13.3547; 5.1261
90; 90; 90
815.88Thierry Maris
Personal communication to COD, 2020
3500104 CIF
HKL
C8 H9 Cl O2P n m a12.0723; 13.3794; 4.8987
90; 90; 90
791.24Thierry Maris
Personal communication to COD, 2020
3500105 CIF
HKL
C8 H10 O3P b c a13.5504; 7.5443; 14.8005
90; 90; 90
1513.03Thierry Maris
Personal communication to COD, 2020
3500106 CIF
HKL
C6 H7 Cl N2 O2P n m a13.214; 6.5266; 8.6159
90; 90; 90
743.06Thierry Maris
Personal communication to COD, 2020
3500107 CIF
HKL
C11 H14 O4P 1 21/c 19.711; 7.2904; 14.8127
90; 94.2; 90
1045.88Thierry Maris
Personal communication to COD, 2020
3500108 CIF
HKL
C16 H38 Cl N OP 1 21/c 116.2478; 14.3171; 17.4705
90; 111.904; 90
3770.6Thierry Maris
Personal communication to COD, 2020
3500109 CIF
HKL
C16 H36.14 Cl N O0.07P 1 21/n 18.87; 14.0927; 14.8515
90; 102.193; 90
1814.59Thierry Maris
Personal communication to COD, 2020
3500110 CIF
HKL
C9 H10 O3P 1 21/c 111.6586; 13.1645; 11.5326
90; 109.128; 90
1672.29Thierry Maris
Personal communication to COD, 2020
3500111 CIF
HKL
C5 H4 N2 O3P c c n12.5532; 7.4371; 11.9865
90; 90; 90
1119.05Thierry Maris
Personal communication to COD, 2020
3500112 CIF
HKL
C8 H7 NP n m a7.6434; 14.6714; 5.5496
90; 90; 90
622.33Thierry Maris
Indole in Pnma at 100 K
Personal communication to COD, 2020
3500113 CIF
HKL
C8 H6 SP n m a7.7245; 14.8852; 5.7824
90; 90; 90
664.865Thierry Maris
Thianaphtene in Pnma at 100 K
Personal communication to COD, 2020
3500114 CIF
HKL
C7 H4 Cl N O3P 1 21/n 13.7993; 12.8169; 7.9561
90; 101.052; 90
380.24Thierry Maris
Personal communication to COD, 2020
3500115 CIF
HKL
C3 H12 Cl4 N2 PdP 1 21/n 18.004; 7.291; 16.881
90; 97.378; 90
977Maris, Thierry; Zouari, Ridha; Chanh, N'Guyen Ba
1,3 propanediammonium tetrachloropalladate (II)
Personal communication to COD, 2021
3500116 CIFC20 H48 Cl4 Co N2P 1 21/c 17.383; 10.31; 37.729
90; 95.559; 90
2858.4Thierry Maris
bis(n-decylammonium) tetrachlorocobaltate(II)
Personal communication to COD, 2021
3500117 CIF
HKL
C6 H5 N O4 SP 1 21/c 14.6733; 5.8249; 27.492
90; 92.949; 90
747.4Thierry Maris
3-Thiopheneacetic acid, 2-nitro-
Personal communication to COD, 2021
3500118 CIFAl2 Ca2 O10.5R -3 c :H5.7987; 5.7987; 64.7643
90; 90; 120
1885.94Joachim Angelkort; Natalie Froese; Marcel Mix
Personal communication to COD, 2021
3500119 CIFC Al4 Li2 O15C 1 2/m 15.087; 8.82; 7.7762
90; 102.43; 90
340.719Joachim Angelkort; Natalie Froese; Marcel Mix
Personal communication to COD, 2021
3500120 CIF
HKL
C12 H32 N2 O5 SP 1 21/n 15.7306; 30.3712; 9.9232
90; 95.852; 90
1718.08Thierry Maris
dodecane-1,12-diaminium sulfate monohydrate
Personal communication to COD, 2022
3500121 CIF
HKL
C6 H5 Cl N4P 1 21/c 18.3768; 12.0691; 6.8173
90; 91.318; 90
689.05José Manuel Méndez-Arriaga; Miguel Quirós
Personal communication to COD, 2022
3500122 CIF
HKL
C10 H10 Cd I2 N10P -18.5479; 9.685; 11.565
82.991; 79.282; 74.526
904Noelia Santamaría; Miguel Quirós; Juan M. Salas
Personal communication to COD, 2022
3500123 CIF
HKL
C30 H44 La2 N24 O19P 1 21/n 120.6591; 11.7739; 29.897
90; 107.089; 90
6951Noelia Santamaría; Miguel Quirós; Juan M. Salas
Personal communication to COD, 2022
3500124 CIF
HKL
C6 H16 Cl2 Cu N4 O14P n a 2126.241; 12.644; 10.303
90; 90; 90
3418.4Noelia Santamaría; Miguel Quirós; Juan M. Salas
Personal communication to COD, 2022
3500125 CIF
HKL
C12 H16 Cl2 Cu N8 O12P b c a13.338; 13.199; 23.572
90; 90; 90
4150Noelia Santamaría; Miguel Quirós; Juan M. Salas
Personal communication to COD, 2022
3500126 CIF
HKL
C6 H8 N4 O2P 1 21/c 17.665; 14.324; 6.949
90; 92.975; 90
761.9José Manuel Méndez-Arriaga; Miguel Quirós
5-methyl-7-hydroxy-1,2,4-triazolo-[1,5-a]-pyrimidine mononydrate
Personal communication to COD, 2022
3500127 CIFCo0.8 Fe2 O4 Zn0.2F d -3 m :18.3877; 8.3877; 8.3877
90; 90; 90
590.104Taju Ahmed
Effects of Lanthanum doped cobalt-zinc ferrite on structural and magnetic properties (Co0.8 Zn0.2 Fe2-x Lax O4)
Personal communication to COD, 2022
3500128 CIF
HKL
C3 H9 Al O9R -3 :H9.5544; 9.5544; 16.9655
90; 90; 120
1341.23Mohanty, Chetna; Maris, Thierry; Wuest, James D.
Aluminium Formate Trihydrate
Personal communication to COD, 2022
3500129 CIF
HKL
C12 H7 Br4 NP 1 21 19.8662; 3.9711; 17.3372
90; 105.352; 90
655.03Lautmann, Michael; Maris, Thierry; Wuest, James D.
2,2',4,4'-tetrabromodiphenylamine
Personal communication to COD, 2022
3500130 CIF
HKL
C41 H52 O12I 41/a :226.1308; 26.1308; 5.4539
90; 90; 90
3724.02Maris, Thierry; Laliberté, Dominic; Wuest, James D.
tetrakis[(3,5-dimethoxybenzyloxy) methyl]methane
Personal communication to COD, 2022
3500131 CIF
HKL
C12 H8 N2 O4 SC 1 2/c 17.3431; 14.0371; 11.816
90; 103.573; 90
1183.9Maris, Thierry; Laliberté, Dominic; Raymond, Nathalie; Wuest, James D.
Bis(4-nitrophenyl) sulfide
Personal communication to COD, 2022
3500132 CIF
HKL
C17 H22 Cl N OP n a 2110.7451; 14.031; 10.4824
90; 90; 90
1580.37Thierry Maris
Diphenhydramine hydrochloride - Refinement using Spherical Atom-form-factors
Personal communication to COD, 2022
3500133 CIF
HKL
C23 H27 Cl O7P 21 21 215.6107; 9.2303; 39.4699
90; 90; 90
2044.08Thierry Maris
Empagliflozin
Personal communication to COD, 2023
3500134 CIF
HKL
C6 H18 Cl2 N2P 1 21/c 14.556; 14.1107; 15.5164
90; 90.534; 90
997.48Thierry Maris
Hexane-1,6-diammonium dichloride at 100 K Refinement using NoSpherA2, an implementation of NOn-SPHERical Atom-form-factors in Olex2
Personal communication to COD, 2023
3500135 CIF
HKL
C13 H28 Cl3 N3P 1 21/c 111.71; 22.0828; 7.7088
90; 107.487; 90
1901.29Thierry Maris
phenylmethanaminium hexane-1-6-diaminium trichloride
Personal communication to COD, 2023
3500136 CIF
HKL
C13 H8 I2 OC c c 27.4381; 28.138; 6.0551
90; 90; 90
1267.3Maris, Thierry; Arseneault, Mathieu; Wuest, James D.
4,4'-Diiodobenzophenone
Personal communication to COD, 2023
3500137 CIFCl3 InC 1 2/m 16.4154; 11.0904; 6.2922
90; 109.511; 90
421.979Patrick Schmidt; Elaheh Bayat; Markus Stroebele; H.-Juergen Meyer
Personal communication to COD, 2023
3500138 CIFC48 N48 O52 Zn16F m -3 m25.5193; 25.5193; 25.5193
90; 90; 90
16619.1amina
Personal communication to COD, 2024
3500139 CIF
HKL
C20 H22 Br F N2 OP 1 21/c 110.7719; 32.7564; 10.7808
90; 91.063; 90
3803.34Maris, Thierry
Citalopram Hydrobromide
Personal communication to COD, 2024
5000049 CIFC3 H6 OP b c m6.3925; 5.3424; 10.733
90; 90; 90
366.546J.C.Huffman
Private Communication, 2001
9014000 CIFCu H6 O14 Pb4 S2P -15.796; 7.9471; 7.9836
111.994; 97.765; 100.426
326.939Mereiter, K.
Chenite, Pb4Cu(SO4)2(OH)6, from Susanna mine, Leadhills, Scotland. Note: Crystal is from the Paar et al (1986) mineral description paper
Private communication, 2009

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