Crystallography Open Database

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1001072 CIFCa0.3333 Nb0.6667 O3 SrP -48.19; 8.19; 8.209
90; 90; 90		550.6Hervieu, M; Raveau, B
Les Perovskites (Ca~1-x~ Sr~x~) (Ca~.3333~ Nb~.6667~) O~3~
Journal of Solid State Chemistry, 1979, 28, 209-222
1010013 CIFCl3 H4 Hg NP -44.19; 4.19; 7.94
90; 90; 90		139.4Harmsen, E. J.
The crystal structure of NH~4~HgCl~3~
Zeitschrift für Kristallographie - Crystalline Materials, 1939, 100, 208-211
1010092 CIFH4 N2 O3P -45.74; 5.74; 5
90; 90; 90		164.7Hendricks, S B; Posnjak, E; Kracek, F C
Molecular Rotation in the Solid State. The Variation of the Crystal Structure of Ammonium Nitrate with Temperature
Journal of the American Chemical Society, 1932, 54, 2766-2786
1508548 CIFC57 H100 N4 O10.25 Zn2P -432.15167; 32.15167; 12.28484
90; 90; 90		12699.2Buchard, Antoine; Jutz, Fabian; Kember, Michael R.; White, Andrew J. P.; Rzepa, Henry S.; Williams, Charlotte K.
Experimental and Computational Investigation of the Mechanism of Carbon Dioxide/Cyclohexene Oxide Copolymerization Using a Dizinc Catalyst
Macromolecules, 2012, 45, 6781
1510369 CIFAu2 Ca F12P -45.019; 5.019; 8.428
90; 90; 90		212.304Val'kovskii, M.D.; Popov, A.I.; Sokolov, V.B.; Chumaevskii, N.A.; Kiselev, Yu.M.; Spirin, S.N.
Structure of fluoroaurates(V) earth alkali elements
Zhurnal Neorganicheskoi Khimii, 1990, 35, 1970-1977
1511273 CIFB O20 P5 Pb6P -46.951; 6.951; 9.73
90; 90; 90		470.119Belokoneva, E.L.; Dimitrova, O.V.; Stefanovich, S.Yu.; Ruchkina, E.A.
Synthesis and crystal structure of new lead borophosphate Pb6 (P O4) (B (P O4)4)
Zhurnal Neorganicheskoi Khimii, 2001, 46, 226-232
1511944 CIFC213 H24 O12P -423.187; 23.187; 26.056
90; 90; 90		14009Danjo, Hiroshi; Iwaso, Kazuhisa; Kawahata, Masatoshi; Ohara, Kazuaki; Miyazawa, Toshifumi; Yamaguchi, Kentaro
Preparation of Tris(spiroorthocarbonate) Cyclophanes as Back to Back Ditopic Hosts
Organic Letters, 2013, 15, 2164
1512260 CIFC16 H84 Br N O24P -423.492; 23.492; 38.021
90; 90; 90		20983Rodionova, Tatyana V.; Komarov, Vladislav Yu; Villevald, Galina V.; Karpova, Tamara D.; Kuratieva, Natalia V.; Manakov, Andrey Yu
Calorimetric and structural studies of tetrabutylammonium bromide ionic clathrate hydrates.
The journal of physical chemistry. B, 2013, 117, 10677-10685
1520618 CIFC56 H100 F N O4P -415.6111; 15.6111; 10.505
90; 90; 90		2560.14Engle, Keary M.; Pfeifer, Lukas; Pidgeon, George W.; Giuffredi, Guy T.; Thompson, Amber L.; Paton, Robert S.; Brown, John M.; Gouverneur, Véronique
Coordination diversity in hydrogen-bonded homoleptic fluoride‒alcohol complexes modulates reactivity
Chem. Sci., 2015, 6, 5293
1521529 CIFCu2 Fe S4 SnP -45.414; 5.414; 5.414
90; 90; 90		158.692Llanos, J.; Tapia, M.; Mujica, C.; Oro-Sole, J.; Gomez-Romero, P.
A new structural modification of stannite
Boletin de la Sociedad Chilena de Quimica, 2000, 45, 605-609
1526277 CIFAs3 Cs3 H8 O17 Zn4P -411.3099; 11.3099; 7.9216
90; 90; 90		1013.28Harrison, W.T.A.; Phillips, M.L.F.; Bu Xianhui
Synthesis and single-crystal structure of Cs3 Zn4 O (As O4)3 * 4(H2 O), an open-framework zinc arsenate
Microporous and Mesoporous Materials, 2000, 39, 359-365
1528802 CIFC4 H16 Co N4 Na2 O8 S4P -419; 19; 5.47
90; 90; 90		1974.67Preisinger, A.
Ueber die Kristallstruktur des Julienite, Na2 Co (N C S)4 (H2 O)8
Mineralogische und Petrographische Mitteilungen, 1953, 3, 376-380
1532350 CIFBi0.78 Cd0.22 O3.72 VP -45.125; 5.125; 11.672
90; 90; 90		306.572Uma, S.; Bliesner, R.; Sleight, A.W.
Oxygen ion conductivity in new oxygen deficient phases with scheelite related structures
Solid State Sciences, 2002, 4, 329-333
1532353 CIFBi0.7225 Ca0.2775 O3.92 VP -45.121; 5.121; 11.701
90; 90; 90		306.855Uma, S.; Bliesner, R.; Sleight, A.W.
Oxygen ion conductivity in new oxygen deficient phases with scheelite related structures
Solid State Sciences, 2002, 4, 329-333
1535310 CIFCl3 K3 La4 Mo24 O107 P2P -420.2354; 20.2354; 12.3785
90; 90; 90		5068.64Mialane, P.; Dolbecq, A.; Secheresse, F.; Lisnard, L.; Marrot, J.; Mallard, A.
[eta-P Mo12 O36 ( OH)4 {La (H2 O)4}4]5+: The First eta-P Mo12 O40 Keggin Ion and Its Association with the Two-Electron-Reduced alpha-P Mo12 O40 Isomer
Angew. Chem. Int. ed., 2002, 41, 2398-2401
1535842 CIFD2 K NP -44.282; 4.282; 6.182
90; 90; 90		113.35Nagib, M.; von Osten, E.; Jacobs, H.
Neutronenbeugung an drei Modifikationen des Kaliumdeuteroamids K N D2
Atomkernenergie, 1977, 29, 41-47
1543413 CIFC45 H32 Cu1.88 I1.88 N4 S3P -426.7176; 26.7176; 7.1942
90; 90; 90		5135.4Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki
Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks
IUCrJ, 2016, 3
1545477 CIFC37 H28 Ag2 N8 O8 Re2P -415.4983; 15.4983; 7.6894
90; 90; 90		1847Sheng, Daopeng; Zhu, Lin; Xu, Chao; Xiao, Chengliang; Wang, Yanlong; Wang, Yaxing; Chen, Lanhua; Diwu, Juan; Chen, Jing; Chai, Zhifang; Albrecht-Schmitt, Thomas E; Wang, Shuao
Efficient and Selective Uptake of TcO4(-) by a Cationic Metal-Organic Framework Material with Open Ag(+) Sites.
Environmental science & technology, 2017
1551668 CIFC24 H20 Cl2 Fe N2 O2 PP -418.181; 18.181; 7.4559
90; 90; 90		2464.5AKUTSU, Hiroki; YAMADA, Jun-ichi; NAKATSUJI, Shin'ichi; TURNER, Scott S.
Crystal Structure of PPh4[Fe(NO)2Cl2]
X-ray Structure Analysis Online, 2014, 30, 49
1554389 CIFC68 H96 B2 Mg2 N4 O6P -413.2295; 13.2295; 19.2267
90; 90; 90		3365.1Li, Jia; Luo, Man; Sheng, Xingchao; Hua, Haiming; Yao, Weiwei; Pullarkat, Sumod A.; Xu, Li; Ma, Mengtao
Unsymmetrical β-diketiminate magnesium(i) complexes: syntheses and application in catalytic hydroboration of alkyne, nitrile and carbonyl compounds
Organic Chemistry Frontiers, 2018, 5, 3538
1560033 CIFC58.34 H113.47 O Si9 U2P -420.3708; 20.3708; 16.6734
90; 90; 90		6918.95Tsoureas, Nikolaos; Mansikkamäki, Akseli; Layfield, Richard A.
Synthesis, bonding properties and ether activation reactivity of cyclobutadienyl-ligated hybrid uranocenes
Chemical Science, 2021, 12, 2948-2954
1565078 CIFC38 H48 B4 O10P -411.2591; 11.2591; 7.1282
90; 90; 90		903.62Drapała, Jakub; Marek-Urban, Paulina H.; Klimkowski, Piotr; Urbanowicz, Karolina A.; Gontarczyk, Krzysztof; Woźniak, Krzysztof; Luliński, Sergiusz; Durka, Krzysztof
Design of solvatomorphic structures based on a polyboronated tetraphenyladamantane molecular tecton
CrystEngComm, 2021, 23, 8169-8182
1565679 CIFCl H57 Mo8 N12 O56.5 P9P -49.7089; 9.7089; 14.5943
90; 90; 90		1375.7Jiang, Zhongqi; Chen, Wenqiang; Jing, Qun; Lee, Ming-Hsien; Chen, Zhaohui
[NH4]12[(MoO2)2O(HPO4)2]4[PO4]Cl·0.5H2O: A mixed phosphomolybdate with nonlinear optical properties
Inorganica Chimica Acta, 2020, 499, 119198
1566653 CIFD2 OP -48.61942; 8.61942; 5.59301
90; 90; 90		415.529Yamane, R.; Komatsu, K.; Gouchi, J.; Uwatoko, Y.; Machida, S.; Hattori, T.; Ito, H.; Kagi, H.
Experimental evidence for the existence of a second partially-ordered phase of ice VI
Nature Communications, 2021, 12, 1129
1566655 CIFD2 OP -48.834721; 8.834721; 5.75542
90; 90; 90		449.224Gasser, T. M.; Thoeny, A. V.; Fortes, A. D.; Loerting, T.
Structural characterization of ice XIX as the second polymorph related to ice VI
Nature Communications, 2021, 12, 1128
1569284 CIFC50 H38 N2 O6P -422.252; 22.252; 8.1795
90; 90; 90		4050.1Zhang, Xiao-Wen; Chen, Xu-Lin; Lu, Can-Zhong
High-Contrast Visualization Chemiluminescence Based on AIE-Active and Base-Sensitive Emitters.
Molecules (Basel, Switzerland), 2023, 28, 3976
2009351 CIF
Paper		C30 H32 N2 O4P -427.9391; 27.9391; 12.7565
90; 90; 90		9957.6Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Lough, Alan J.
2,2'-Biphenol‒1,4-diazabicyclo[2.2.2]octane (2/1), a three-dimensional framework built from O—H···O, O—H···N, N—H···O and C—H···π(arene) hydrogen bonds
Acta Crystallographica Section C, 1999, 55, 2136-2140
2011507 CIF
HKL
Paper		C12 H22 Hg Mn N6 O4 S4P -412.2436; 12.2436; 8.0708
90; 90; 90		1209.86Wang, Xin Qiang; Yu, Wen Tao; Xu, Dong; Lu, Meng Kai; Yuan, Duo Rong; Liu, Jiu Rong; Lu, Guang Tian
Polymeric diaquatetra-μ-thiocyanato-manganese(II)mercury(II) bis(<i>N</i>,<i>N</i>-dimethylacetamide) solvate
Acta Crystallographica Section C, 2000, 56, 1305-1307
2011509 CIF
HKL
Paper		C16 H14 OP -419.8403; 19.8403; 6.5068
90; 90; 90		2561.32Madhavi, N. N. Laxmi; Desiraju, Gautam R.; Bilton, Clair; Howard, Judith A.K.; Allen, Frank H.
Racemic 1,2-diphenylbut-3-yn-2-ol
Acta Crystallographica Section C, 2000, 56, 1359-1360
2011677 CIF
HKL
Paper		C21 H40 B7 Cl O Rh2 SP -418.1926; 18.1926; 8.4442
90; 90; 90		2794.78Bould, Jonathan; Brownless, Annette; Kilner, Colin; Londesborough, Michael; Štíbr, Bohumil; Kennedy, John D.; Thornton-Pett, Mark
[μ-6,9-Cl-8-(OMe)-6,9-(η^5^-C~5~Me~5~)~2~-<i>arachno</i>-6,9,5-Rh~2~SB~7~H~7~]
Acta Crystallographica Section C, 2001, 57, 52-54
2013323 CIF
HKL
Paper		C44 H48 O12P -412.0173; 12.0173; 7.6972
90; 90; 90		1111.59Genorio, Boštjan; Kobe, Jože; Giester, Gerald; Leban, Ivan
Cone and 1,3-alternate conformers of 1,3-bis(ethoxycarbonylmethoxy)-2,4-dihydroxycalix[4]arene and 1,2,3,4-tetrakis(ethoxycarbonylmethoxy)calix[4]arene
Acta Crystallographica Section C, 2003, 59, o221-o224
2100540 CIF
Paper		Ca2 Co0.9 O7 Si2 Zn0.1P -423.518; 23.518; 5.0263
90; 90; 90		2780Jia, Zihong. H.; Schaper, Andreas K.; Massa, Werner; Rager, Helmut
Structure and Phase Transitions in Ca~2~CoSi~2~O~7~ ‒ Ca~2~ZnSi~2~O~7~ Solid Solution Crystals
Acta Crystallographica, Section B, 2006, 62, 547-555
2103918 CIF
Paper		TaP -410.1815; 10.1815; 5.295
90; 90; 90		548.9Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir
The commensurate composite σ-structure of β-tantalum
Acta Crystallographica Section B, 2003, 59, 324-336
2105716 CIFTaP -410.1815; 10.1815; 5.295
90; 90; 90		548.9Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir
The commensurate composite σ-structure of β-tantalum
Acta Crystallographica Section B Structural Science, 2003, 59, 324
2106295 CIFC6 K4.125 N7 O2 VP -49.035; 9.035; 9.153
90; 90; 90		747.171Drew, M.G.B.; Pygall, C.F.
The crystal and molecular structure of potassium hexacyanonitrosovanadate(I)-0.5 potassium hydroxide-0.5 hydrate
Acta Crystallographica B (24,1968-38,1982), 1977, 33, 2838-2842
2106608 CIFC H4 Na4 O9 P2P -48.489; 8.489; 6.468
90; 90; 90		466.104Uchtman, V.A.; Jandacek, R.J.
The crystal and molecular structure of carbonyldiphosphonate tetrasodium dihydrate
Acta Crystallographica B (24,1968-38,1982), 1976, 32, 488-492
2219252 CIF
HKL
Paper		C26 H17 F N4 O3P -417.7893; 17.7893; 14.332
90; 90; 90		4535Zeng, Guo-Ping; Yan, Shi-Rong
3-(4-Fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenyl-4,5-dihydro-3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carbonitrile
Acta Crystallographica Section E, 2008, 64, o1680
2224852 CIF
Paper		B0.29 Ga0.71 O4 PP -44.7343; 4.7343; 7.0896
90; 90; 90		158.903Huang, Ya-Xi; Liu, Jin-You; Mi, Jin-Xiao; Zhao, Jing-Tai
(Ga~0.71~B~0.29~)PO~4~ with a high-cristobalite-type structure refined from powder data
Acta Crystallographica Section E, 2010, 66, i4
2241170 CIF
HKL		C76 H60 Ag4 N4 O4 P4P -424.0846; 24.0846; 15.2037
90; 90; 90		8819.2Frenzel, Peter; Schaarschmidt, Dieter; Jakob, Alexander; Lang, Heinrich
Crystal structure of an unknown tetrahydrofuran solvate of tetrakis(<i>{μ</i>}~3~-cyanato-κ^3^<i>N</i>:<i>N</i>:<i>N</i>)tetrakis[(triphenylphosphane-κ<i>P</i>)silver(I)]
Acta Crystallographica Section E, 2015, 71, 1262-1265
3000288 On hold until 2021-02-22D10 O5P -48.834721; 8.834721; 5.75542
90; 90; 90		449.224Gasser, Tobias; Thoeny, Alexander; Fortes, Dominic; Loerting, Thomas
To be published in Nature Communications
4001380 CIFC40 H24 Cl N8 Na6 O46 S8 SmP -412.238; 12.238; 12.398
90; 90; 90		1856.8Chandler, Brett D.; Yu, Joanne O.; Cramb, David T.; Shimizu, George K. H.
Series of Lanthanide-Alkali Metal-Organic Frameworks Exhibiting Luminescence and Permanent Microporosity
Chemistry of Materials, 2007, 19, 4467
4001381 CIFC40 H24 Cl Eu N8 Na6 O48 S8P -412.265; 12.265; 12.421
90; 90; 90		1868.5Chandler, Brett D.; Yu, Joanne O.; Cramb, David T.; Shimizu, George K. H.
Series of Lanthanide-Alkali Metal-Organic Frameworks Exhibiting Luminescence and Permanent Microporosity
Chemistry of Materials, 2007, 19, 4467
4001382 CIFC40 H24 Cl Gd N8 Na6 O48 S8P -412.234; 12.234; 12.373
90; 90; 90		1851.9Chandler, Brett D.; Yu, Joanne O.; Cramb, David T.; Shimizu, George K. H.
Series of Lanthanide-Alkali Metal-Organic Frameworks Exhibiting Luminescence and Permanent Microporosity
Chemistry of Materials, 2007, 19, 4467
4001383 CIFC40 H24 Cl N8 Na6 O46 S8 TbP -412.245; 12.245; 12.407
90; 90; 90		1860.3Chandler, Brett D.; Yu, Joanne O.; Cramb, David T.; Shimizu, George K. H.
Series of Lanthanide-Alkali Metal-Organic Frameworks Exhibiting Luminescence and Permanent Microporosity
Chemistry of Materials, 2007, 19, 4467
4001384 CIFC40 H24 Cl Dy N8 Na6 O47 S8P -412.213; 12.213; 12.345
90; 90; 90		1841.3Chandler, Brett D.; Yu, Joanne O.; Cramb, David T.; Shimizu, George K. H.
Series of Lanthanide-Alkali Metal-Organic Frameworks Exhibiting Luminescence and Permanent Microporosity
Chemistry of Materials, 2007, 19, 4467
4002250 CIFCl2 Cu2 O5 Te2P -47.6209; 7.6209; 6.32
90; 90; 90		367.054Johnsson, M.; Tornroos, K.W.; Mila, F.; Millet, P.
Tetrahedral clusters of copper(II): crystal structures and magnetic properties of Cu2 Te2 O5 X2 (X = Cl, Br)
Chemistry of Materials (1,1989-), 2000, 12, 2853-2857
4002251 CIFBr2 Cu2 O5 Te2P -47.8355; 7.8355; 6.3785
90; 90; 90		391.608Johnsson, M.; Tornroos, K.W.; Mila, F.; Millet, P.
Tetrahedral clusters of copper(II): crystal structures and magnetic properties of Cu2 Te2 O5 X2 (X = Cl, Br)
Chemistry of Materials (1,1989-), 2000, 12, 2853-2857
4072238 CIFC22 H33 Cl TiP -415.3776; 15.3776; 8.3838
90; 90; 90		1982.52Pinkas, J.; Císařová, I.; Gyepes, R.; Horáček, M.; Kubišta, J.; Čejka, J.; Gómez-Ruiz, S.; Hey-Hawkins, E.; Mach, K.
Insertion of Internal Alkynes and Ethene into Permethylated Singly Tucked-in Titanocene
Organometallics, 2008, 27, 5532
4076545 CIFC41 H98 Cl4 Ge4 N8 P2 Si4P -417.6548; 17.6548; 10.5683
90; 90; 90		3294.1West, Joseph K.; Stahl, Lothar
Insertions of Cyclic and Acyclic Germanium and Tin Heterocarbenoids into Phosphorus‒Chlorine Bonds: Syntheses, Structures, and Reactivities
Organometallics, 2012, 31, 2042
4085273 CIFC24 H23 Cl2 N2 SbP -416.7321; 16.7321; 7.963
90; 90; 90		2229.3Vránová, Iva; Jambor, Roman; Růžička, Aleš; Jirásko, Robert; Dostál, Libor
Reactivity of N,C,N-Chelated Antimony(III) and Bismuth(III) Chlorides with Lithium Reagents: Addition vs Substitution
Organometallics, 2015, 34, 534

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