Crystallography Open Database
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COD ID | Links | Formula | Space group | Cell parameters | Cell volume | Bibliography |
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1004028 | CIF | C10 H30 Co4 Ga6 N4 O41 P10 | P -1 | 9.848; 12.47; 12.603 63.47; 74.56; 76.03 | 1321.2 | Josien, L.; Simon-Masseron, A.; Gramlich, V.; Patarin, J.; Rouleau, L. Synthesis and crystal structure of IM-6, a new open framework cobalt-gallium phosphate with 10- and 12-membered pore openings Chemistry - A European Journal, 2003, 9, 856-861 |
1004032 | CIF | C12 H43 F6 Ga5 N4 O22 P4 | P -1 | 8.735; 8.864; 12.636 98.36; 100.18; 115.84 | 838.9 | Josien, L.; Simon, A.; Gramlich, V.; Patarin, J. Hydrothermal synthesis and characterization of the new layered fluorogallophosphate Mu-23 Chemistry - A European Journal, 2002, 8, 1614-1620 |
1005034 | CIF | Ba6 Ni25 S27 | P m -3 m | 10.0565; 10.0565; 10.0565 90; 90; 90 | 1017 | Gelabert, M C; Ho, M H; Malik, A-S; DiSalvo, F J; Deniard, P; Brec, R Structure and properties of Ba6 Ni25 S27 Chemistry - A European Journal, 1997, 3, 1884-1889 |
1100177 | CIF | C15 H15 Cl O S | P 1 21 1 | 7.685; 5.006; 18.58 90; 97.94; 90 | 707.941 | Hoffmann, Reinhard W.; Nell, Peter G.; Leo, Roland; Harms, Klaus Highly Enantiomerically Enriched α-Haloalkyl Grignard Reagents Chemistry - A European Journal, 2000, 6, 3359-3365 |
1100192 | CIF | C47.5 H35 Cl2 O P2 Rh | P -1 | 10.966; 13.868; 14.306 79.09; 74.83; 74.74 | 2008.75 | Breit, Bernhard; Winde, Roland; Mackewitz, Thomas; Paciello, Rocco; Harms, Klaus Phosphabenzenes as Monodentate π-Acceptor Ligands for Rhodium-Catalyzed Hydroformylation Chemistry - A European Journal, 2001, 7 |
1100198 | CIF | C14 H36 Cu Li O6 | P 1 21/c 1 | 7.7726; 17.7023; 15.1696 90; 93.518; 90 | 2083.3 | John, Michael; Auel, Carsten; Behrens, Christoph; Marsch, Michael; Harms, Klaus; Bosold, Ferdinand; Gschwind, Ruth M.; Rajamohanan, Pattuparambil R.; Boche, Gernot The Relation between Ion Pair Structures and Reactivities of Lithium Cuprates Chemistry - A European Journal, 2000, 6, 3060-3068 |
1100199 | CIF | C20 H52 Cu Li O6 Si2 | P 1 21/n 1 | 10.2161; 19.2676; 15.792 90; 90.858; 90 | 3108.14 | John, Michael; Auel, Carsten; Behrens, Christoph; Marsch, Michael; Harms, Klaus; Bosold, Ferdinand; Gschwind, Ruth M.; Rajamohanan, Pattuparambil R.; Boche, Gernot The Relation between Ion Pair Structures and Reactivities of Lithium Cuprates Chemistry - A European Journal, 2000, 6, 3060-3068 |
1100200 | CIF | C28 H74 Cu2 Li2 O3 Si4 | P -1 | 10.8446; 10.9136; 18.9558 87.682; 81.637; 82.658 | 2200.89 | John, Michael; Auel, Carsten; Behrens, Christoph; Marsch, Michael; Harms, Klaus; Bosold, Ferdinand; Gschwind, Ruth M.; Rajamohanan, Pattuparambil R.; Boche, Gernot The Relation between Ion Pair Structures and Reactivities of Lithium Cuprates Chemistry - A European Journal, 2000, 6, 3060-3068 |
1100201 | CIF | C14 H12 Cl2 O S | P 1 | 9.018; 9.6771; 9.974 71.564; 62.985; 62.938 | 683.92 | Hoffmann, Reinhard W.; Nell, Peter G.; Leo, Roland; Harms, Klaus Highly Enantiomerically Enriched α-Haloalkyl Grignard Reagents Chemistry - A European Journal, 2000, 6, 3359-3365 |
1100202 | CIF | C14 H12 Br Cl O S | P 1 | 9.1121; 9.7596; 9.9764 84.681; 62.893; 63.397 | 699.198 | Hoffmann, Reinhard W.; Nell, Peter G.; Leo, Roland; Harms, Klaus Highly Enantiomerically Enriched α-Haloalkyl Grignard Reagents Chemistry - A European Journal, 2000, 6, 3359-3365 |
1100220 | CIF | C11 H12 Cl N O2 | I b a 2 | 11.0478; 28.024; 7.2693 90; 90; 90 | 2250.6 | Bach, Thorsten; Schlummer, Björn; Harms, Klaus Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective Route to 4,5-Disubstituted Oxazolidinones Chemistry - A European Journal, 2001, 7, 2581-2594 |
1100221 | CIF | C7 H10 Cl N O2 | P 1 21/c 1 | 5.3339; 12.4601; 11.8203 90; 93.864; 90 | 783.802 | Bach, Thorsten; Schlummer, Björn; Harms, Klaus Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective Route to 4,5-Disubstituted Oxazolidinones Chemistry - A European Journal, 2001, 7, 2581-2594 |
1100222 | CIF | C9 H12 Cl N O2 | P 1 21/n 1 | 9.9246; 6.8908; 14.1918 90; 95.692; 90 | 965.77 | Bach, Thorsten; Schlummer, Björn; Harms, Klaus Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective Route to 4,5-Disubstituted Oxazolidinones Chemistry - A European Journal, 2001, 7, 2581-2594 |
1100223 | CIF | C9 H12 Cl N O2 | P 1 21/n 1 | 11.9678; 6.2949; 13.7472 90; 113.363; 90 | 950.748 | Bach, Thorsten; Schlummer, Björn; Harms, Klaus Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective Route to 4,5-Disubstituted Oxazolidinones Chemistry - A European Journal, 2001, 7, 2581-2594 |
1100224 | CIF | C11 H19 N O3 | P -1 | 5.6138; 7.0575; 15.9015 96.654; 95.454; 109.173 | 585.075 | Bach, Thorsten; Schlummer, Björn; Harms, Klaus Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective Route to 4,5-Disubstituted Oxazolidinones Chemistry - A European Journal, 2001, 7, 2581-2594 |
1100225 | CIF | C13 H14 Cl N O2 | P 1 21/n 1 | 6.9144; 9.352; 19.9486 90; 99.398; 90 | 1272.63 | Bach, Thorsten; Schlummer, Björn; Harms, Klaus Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective Route to 4,5-Disubstituted Oxazolidinones Chemistry - A European Journal, 2001, 7, 2581-2594 |
1100226 | CIF | C16 H27 N O3 | P -1 | 9.3539; 9.4338; 10.2406 91.805; 104.889; 109.986 | 813.611 | Bach, Thorsten; Schlummer, Björn; Harms, Klaus Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective Route to 4,5-Disubstituted Oxazolidinones Chemistry - A European Journal, 2001, 7, 2581-2594 |
1100227 | CIF | C19 H23 N O4 | P 1 21/n 1 | 11.818; 9.9465; 16.082 90; 110.375; 90 | 1772.13 | Bach, Thorsten; Bergmann, Hermann; Brummerhop, Harm; Lewis, Warren; Harms, Klaus The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to 3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity, and Reductive Ring Opening of the Product Oxetanes Chemistry - A European Journal, 2001, 7, 4512-4521 |
1100228 | CIF | C19 H19 N O2 | P 1 21/n 1 | 13.857; 7.9815; 15.117 90; 113.252; 90 | 1536.14 | Bach, Thorsten; Bergmann, Hermann; Brummerhop, Harm; Lewis, Warren; Harms, Klaus The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to 3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity, and Reductive Ring Opening of the Product Oxetanes Chemistry - A European Journal, 2001, 7, 4512-4521 |
1100229 | CIF | C19 H18 Cl3 N O2 | P -1 | 7.699; 13.7214; 18.8308 89.963; 80.265; 76.44 | 1904.43 | Bach, Thorsten; Bergmann, Hermann; Brummerhop, Harm; Lewis, Warren; Harms, Klaus The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to 3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity, and Reductive Ring Opening of the Product Oxetanes Chemistry - A European Journal, 2001, 7, 4512-4521 |
1100243 | CIF | C16 H23 N O3 | P 1 21/c 1 | 13.318; 6.836; 17.3181 90; 96.045; 90 | 1567.91 | Bach, Thorsten; Brummerhop, Harm; Harms, Klaus The Synthesis of (+)-Preussin and Related Pyrrolidinols by Diastereoselective Paternò-Büchi Reactions of Chiral 2-Substituted 2,3-Dihydropyrroles Chemistry - A European Journal, 2000, 6, 3838-3848 |
1100244 | CIF | C19 H23 N O | P 1 21 1 | 11.657; 5.3217; 13.483 90; 107.81; 90 | 796.334 | Bach, Thorsten; Brummerhop, Harm; Harms, Klaus The Synthesis of (+)-Preussin and Related Pyrrolidinols by Diastereoselective Paternò-Büchi Reactions of Chiral 2-Substituted 2,3-Dihydropyrroles Chemistry - A European Journal, 2000, 6, 3838-3848 |
1100427 | CIF | C48 H108 Li12 O24 | R -3 :H | 20.799; 20.799; 14.501 90; 90; 120 | 5432.67 | Boche, Gernot; Möbus, Konrad; Harms, Klaus; Lohrenz, John C. W.; Marsch, Michael [Lithiumtert-butylperoxide]~12~: Crystal Structure of an Aggregated Oxenoid Chemistry - A European Journal, 1996, 2, 604-607 |
1100506 | CIF | C33 H36 N O6 P | P 21 21 21 | 8.919; 15.543; 21.796 90; 90; 90 | 3021.54 | Breit, Bernhard; Dauber, Mario; Harms, Klaus Substrate-Directed Diastereoselective Hydroformylation: Key Step for the Assembly of Polypropionate Subunits Chemistry - A European Journal, 1999, 5, 2819-2827 |
1100644 | CIF | C30 H40 Cl2 N2 O6 Zn2 | P -1 | 8.6024; 10.1643; 10.2254 86.61; 79.601; 69.707 | 824.81 | Boche, Gernot; Bosold, Ferdinand; Hermann, Holger; Marsch, Michael; Harms, Klaus; Lohrenz, J. C. W. Crystal Structure of [2-ZnCl-benzoxazole·2 THF]~2~: The Remarkable Difference between 2-ZnHal- and 2-Li-oxazoles Chemistry - A European Journal, 1998, 4, 814-817 |
1509324 | CIF | Ag F30 O6 S16 Sb Te6 | P -1 | 10.756; 10.905; 10.456 95.96; 108.94; 81.29 | 1144.69 | Decken, A.; Passmore, J.; Krossing, I.; Cameron, T.S.; Min Fang; Dionne, I. Approaching the gas phase structures of AgS8+ and AgS16+ in the solid state Chemistry - A European Journal, 2002, 8, 3386-3401 |
1509329 | CIF | Ag F6 S16 Sb | C 1 2/c 1 | 17.535; 7.8465; 15.675 90; 102.652; 90 | 2104.33 | Cameron, T.S.; Decken, A.; Passmore, J.; Dionne, I.; Min Fang; Krossing, I. Approaching the gas phase structures of AgS8+ and AgS16+ in the solid state Chemistry - A European Journal, 2002, 8, 3386-3401 |
1509815 | CIF | Ag2 As6 K10 Mo6 O173 S8 W36 | P -1 | 13.1872; 20.9825; 21.9243 110.113; 96.327; 100.665 | 5497.87 | Marrot, J.; Cadot, E.; Duval, S.; Simonnet-Jegat, C.; Sokolov, M.; Pilette, M.A. Selective inclusion of Cu(+) and Ag(+) electron - rich metallic cations within supramolecular polyoxometalates based on {As W9 O33} {Mo3 S4} combinations Chemistry - A European Journal, 2008, 14, 3457-3466 |
1510132 | CIF | Au Eu Sn | I m m 2 | 4.791; 38.336; 8.201 90; 90; 90 | 1506.26 | Mosel, B.D.; Muellmann, R.; Kotzyba, G.; Hoffmann, R.; Poettgen, R. A five-fold superstructure of the K Hg2-type, realized for the new stannide Eu Au Sn Chemistry - A European Journal, 1997, 3, 1852-1859 |
1510375 | CIF | Au2 Cd2 Cs2 S4 | C m m a | 6.5833; 14.055; 6.0369 90; 90; 90 | 558.584 | Axtell, E.A.; Kanatzidis, M.G. First examples of gold thiocadmates: A2 Au2 Cd2 S4 (A = Rb, Cs) and K2 Au4 Cd S4 : bright photoluminescence from new alkali metal/gold thiocadmates Chemistry - A European Journal, 1998, 4, 2435-2441 |
1510376 | CIF | Au2 Cd2 Rb2 S4 | P c c a | 13.93; 5.757; 6.742 90; 90; 90 | 540.675 | Kanatzidis, M.G.; Axtell, E.A. First examples of gold thiocadmates: A2 Au2 Cd2 S4 (A = rb, Cs) and K2 Au4 Cd S4 : bright photoluminescence from new alkali metal/gold thiocadmates Chemistry - A European Journal, 1998, 4, 2435-2441 |
1510535 | CIF | Au4 Cd K2 S4 | I b a m | 10.568; 6.973; 14.69 90; 90; 90 | 1082.52 | Axtell, E.A.; Kanatzidis, M.G. First examples of gold thiocadmates: A2 Au2 Cd2 S4 (A = rb, Cs) andK2 Au4 Cd S4 : bright photoluminescence from new alkali metal/gold thiocadmates Chemistry - A European Journal, 1998, 4, 2435-2441 |
1510869 | CIF | B29 Na2 | I 1 m 1 | 5.874; 10.403; 8.359 90; 90.17; 90 | 510.793 | Eckert, H.; Fild, C.; Gruehn, R.; Albert, B.; Hofmann, K.; Schleifer, M. "Na B15": a new structural description based on X-ray and neutron diffraction, electron microscopy, and solid-state NMR spectroscopy Chemistry - A European Journal, 2000, 6, 2531-2536 |
1511448 | CIF | B Ba4 N26 Nd7 O Si12 | P -6 | 12.2255; 12.2255; 5.446 90; 90; 120 | 704.923 | Orth, M.; Schnick, W.; Hoffmann, R.D.; Poettgen, R. Orthonitridoborate ions (B N3)(56-) in orthonitridosilicate cages: synthesis, crystal structure and magnetic properties of Ba4 Pr7 (Si12 N23 O) (B N3), Ba4 Nd7 (Si12 N23 O) (B N3) and Ba4 Sm7 (Si12 N23 O) (B N3) Chemistry - A European Journal, 2001, 7, 2791-2797 |
1511449 | CIF | B Ba4 N26 O Pr7 Si12 | P -6 | 12.2568; 12.2568; 5.4483 90; 90; 120 | 708.836 | Orth, M.; Schnick, W.; Poettgen, R.; Hoffmann, R.D. Orthonitridoborate ions (B N3)(56-) in orthonitridosilicate cages: synthesis, crystal structure and magnetic properties of Ba4 Pr7 (Si12 N23 O) (B N3), Ba4 Nd7 (Si12 N23 O) (B N3) and Ba4 Sm7 (Si12 N23 O) (B N3) Chemistry - A European Journal, 2001, 7, 2791-2797 |
1511450 | CIF | B Ba4 N26 O Si12 Sm7 | P -6 | 12.1597; 12.1597; 5.428 90; 90; 120 | 695.05 | Orth, M.; Poettgen, R.; Schnick, W.; Hoffmann, R.D. Orthonitridoborate ions (B N3)(56-) in orthonitridosilicate cages: synthesis, crystal structure and magnetic properties of Ba4 Pr7 (Si12 N23 O) (B N3), Ba4 Nd7 (Si12 N23 O) (B N3) and Ba4 Sm7 (Si12 N23 O) (B N3) Chemistry - A European Journal, 2001, 7, 2791-2797 |
1511744 | CIF | B4 Gd2 O9 | C 1 2/c 1 | 25.39; 4.433; 24.908 90; 99.88; 90 | 2761.91 | Huppertz, H.; Emme, H. High-pressure preparation, crystal structure and properties of alpha-(RE)2 B4 O9 (RE = Eu, Gd, Tb, Dy): oxoborates displaying a new type of structure with edge-sharing B O4 tetrahedra Chemistry - A European Journal, 2003, 9, 3623-3633 |
1525952 | CIF | Al3 H7 O16 Pb2 Si3 | P -4 3 n | 9.07; 9.07; 9.07 90; 90; 90 | 746.143 | Eiden-Assmann, S.; Engelhardt, G.; Behrens, P.; Schneider, A.M.; Wiebcke, M.; Felsche, J. Lead hydro sodalite (Pb2 (O H) (H2 O)3)2 (Al3 Si3 O12)2 : synthesis and structure determination by combining X-ray Rietveld refinement, (1)H MAS NMR, FTIR and XANES spectroscopy Chemistry - A European Journal, 2000, 6, 292-297 |
1528351 | CIF | C74 H90 Cd2 Cl2 N12 Ni30 O34 | P 1 21/n 1 | 14.819; 25.099; 15.347 90; 94.374; 90 | 5691.57 | Bernardi, A.; Zanello, P.; Femoni, C.; Iapalucci, M.C.; Longoni, G.; Ranuzzi, F.; Zacchini, S.; Fedi, S. Synthesis, molecular structure and properties of the [H(6-n) Ni30 C4 (C O)34 (Cd Cl)2](n-) (n=3-6) bimetallic carbide carbonyl cluster: a model for the growth of noncompact interstitial metal carbides Chemistry - A European Journal, 2008, 14, 1924-1934 |
1528523 | CIF | Cl0.5 Eu H4.1 O3.3 | P 21 21 2 | 12.9152; 7.3761; 8.7016 90; 90; 90 | 828.948 | Geng Fengxia; Sasaki, T.; Xin Hao; Ma Renzhi; Matsushita, Y.; Tanaka, M.; Iyi, N.; Izumi, F. New layered rare-earth hydroxides with anion-exchange properties Chemistry - A European Journal, 2008, 14, 9255-9260 |
1528730 | CIF | Bi2 O6 W | B 2 c b | 5.533997; 5.49983; 16.55071 90; 90; 90 | 503.738 | McDowell, N.A.; Knight, K.S.; Lightfoot, P. Unusual high-temperature structural behaviour in ferroelectric Bi2 W O6 Chemistry - A European Journal, 2006, 12, 1493-1499 |
1528731 | CIF | Bi2 O6 W | A 1 2/m 1 | 8.37422; 3.854296; 16.44044 90; 102.334; 90 | 518.396 | McDowell, N.A.; Knight, K.S.; Lightfoot, P. Unusual high-temperature structural behaviour in ferroelectric Bi2 W O6 Chemistry - A European Journal, 2006, 12, 1493-1499 |
1528801 | CIF | C2 H6 Mn O6 | P 1 21/c 1 | 8.808; 7.2136; 9.6203 90; 97.693; 90 | 605.747 | Poulsen, R.D.; Overgaard, J.; Jorgensen, M.R.V.; Iversen, B.B.; Morgenroth, W.; Larsen, F.K.; Graber, T.; Chen Yusheng Synchrotron x-ray charge-density study of coordination polymer [Mn (H C O O)2 (H2 O)2](infinite) Chemistry - A European Journal, 2007, 13, 9775-9790 |
1532698 | CIF | O24 Rh7.5 Sr10.5 | P -3 c 1 | 9.6403; 9.6403; 21.2396 90; 90; 120 | 1709.46 | Boulahya, K.; Hernando, M.; Varela, A.; Parras, M.; Gonzalez-Calbet, J.M.; Amador, U. Strategies to stabilize new members of the (A3 A' B O6)alpha (A3 B3 O9)beta. Homologous series in the Sr - Rh - O system: structure of the one-dimensional (alpha = 3, beta = 2) (Sr10 (Sr0.5 Rh1.5)TP (Rh6)Oh) O24 oxide Chemistry - A European Journal, 2002, 8, 4973-4979 |
1532734 | CIF | Li3 N2 Sc | I a -3 | 10.045; 10.045; 10.045 90; 90; 90 | 1013.56 | Niewa, R.; Leoni, S.; Zherebtsov, D.A. Li3 (Sc N2): the first nitridoscandate(III) - tetrahedral Sc coordination and unusual M X2 framework Chemistry - A European Journal, 2003, 9, 4255-4259 |
1534482 | CIF | Cl H260.71 Na14.5 O369 P8 Ti16 W60 | P 1 21/c 1 | 26.785; 50.471; 27.721 90; 94.525; 90 | 37358.3 | Sakai, Y.; Yoza, K.; Kato, C.N.; Nomiya, K. Tetrameric, trititanium(IV)-substituted polyoxotungstates with an alpha-Dawson substructure as soluble metal-oxide analogues: molecular structure of the giant "tetrapod" ((alpha-1,2,3-P2 W15 Ti3 O62)4 (mue3-Ti(O H)3)4 Cl)(45-) Chemistry - A European Journal, 2003, 9, 4077-4083 |
1534573 | CIF | K11 P13 S52 U7 | I -4 2 d | 32.0481; 32.0481; 17.3208 90; 90; 90 | 17789.9 | Gieck, C.; Tremel, W. Interlocking inorganic screw helices: synthesis, structure and magnetism of the novel framework uranium orthothiophosphates A11 U7 (P S4)13 (A = K, Rb) Chemistry - A European Journal, 2002, 8, 2980-2987 |
1534576 | CIF | P13 Rb11 S52 U7 | I -4 2 d | 32.1641; 32.1641; 17.7244 90; 90; 90 | 18336.4 | Gieck, C.; Tremel, W. Interlocking inorganic screw helices: synthesis, structure and magnetism of the novel framework uranium orthothiophosphates A11 U7 (P S4)13 (A = K, Rb) Chemistry - A European Journal, 2002, 8, 2980-2987 |
1534580 | CIF | Co6 Ge6 Mg | P 6/m m m | 5.0709; 5.0709; 7.7446 90; 90; 120 | 172.465 | Gieck, C.; Cavet, S.; Schreyer, M.; Faessler, T.F.; Claus, P. Synthesis, crystal structure, and catalytic properties of Mg Co6 Ge6 Chemistry - A European Journal, 2006, 12, 1924-1930 |
1534958 | CIF | N9 Sb | R -3 :R | 7.6998; 7.6998; 7.6998 55.787; 55.787; 55.787 | 291.257 | Haiges, R.; Gerken, M.; Vij, A.; Boatz, J.A.; Schneider, S.; Schroer, T.; Christe, K.O. First structural characterization of binary As(III) and Sb(III) azides Chemistry - A European Journal, 2004, 10, 508-517 |
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