Showing papers in "Zeitschrift Fur Kristallographie-new Crystal Structures in 2015"

Redetermination of the crystal structure of benzyltriethylammoniumchloride monohydrate at 200 K – localization of hydrogen atoms, C13H24ClNO

Abstract: Abstract C13H24ClNO, triclinic, P1̅ (no. 2), a = 8.1836(2) Å, b = 8.4974(2) Å, c = 10.8493(3) Å, α = 82.291(1)°, β = 79.191(1)°, γ = 69.961(1)°, V = 694.2 Å3, Z = 2, Rgt(F) = 0.0305, wRref(F2) = 0.0876, T = 200 K.

Crystal structure of fac-(acetylacetonato-κ2O,O')tricarbonyl(cyclohexyldiphenylphosphine- κP) rhenium(I), C26H28O5PRe

Abstract: C26H28O5PRe, monoclinic, P21/n (no 14), a = 11752(5) A, b = 12417(4) A, c = 17185(5) A, ' = 91921(4)°, V = 25063 A, Z = 4, Rgt(F) = 00238, wRref(F ) = 0054, T = 101 K

Redetermination of the crystal structure of di-(4,7,13,16,21,24-hexaoxa- 1,10-diazabicyclo[8.8.8]hexacosane-κ8N2,O6) potassium – tetrapotassium octadecagermanide – ethylenediamine (1:1:7), C25H64Ge9K3N9O6

Abstract: Abstract C25H64Ge9K3N9O6, triclinic, P1̅ (no. 2), a = 9.3766(7) A, b = 13.540(1) A, c = 19.507(1) A, α = 84.527(3)°, β = 81.252(3)°, γ = 80.127(4)°, V = 2405.4 A3, Z = 2, Rgt(F) = 0.0405, wRref(F2) = 0.1050, T = 123 K.

Crystal structure of bis(N,N,N-triethylammonium) bis(tetraselenido-κ2Se1,Se4)palladate(II), C12H32N2PdSe8

Abstract: Abstract C12H32N2PdSe8, orthorhombic, Pca21 (no. 29), a = 17.493(3) Å, b = 8.109(1) Å, c = 17.326(2) Å, V = 2457.6 Å3, Z = 4, Rgt(F) = 0.0270, wRref(F2) = 0.0565, T = 173 K.

Crystal structure of 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one thiosemicarbazone, C15H19N5OS

Abstract: Abstract C15H19N5OS, monoclinic, P21/c (no. 14), a = 12.2308(3) Å, b = 8.2628(2) Å, c = 16.3598(4) Å, β = 102.190(1)°, V = 1616.1 Å3, Z = 4, Rgt(F) = 0.0316, wRref(F2) = 0.0908, T = 200 K.

Crystal structure of the photochromic compound 1-(2-cyano-1,5-dimethyl- 4-pyrryl)-2-(2-methyl-5-formyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent- 1-ene, C18H12F6N2OS

Abstract: Abstract C18H12F6N2OS, monoclinic, P21/c (no. 14), a = 16.435(1) Å, b = 12.9012(9) Å, c = 8.6788(5) Å, β = 90.007(4)°, V = 1840.2 Å3, Z = 4, Rgt(F) = 0.0531, wRref(F2) = 0.1399, T = 293 K.

Crystal structure of (2E,6E)-2,6-bis[2-(trifluoromethyl)benzylidene]cyclohexanone, C22H16F6O

Abstract: Abstract C22H16F6O, monoclinic, P21/n (no. 14), a = 8.426(2) Å, b = 15.205(4) Å, c = 14.900(4) Å, β = 93.031(6)°, V = 1906.4 Å3, Z = 4, Rgt(F) = 0.0632, wRref(F2) = 0.1826, T = 293 K.

Crystal structure of catena-poly[(μ2-4,4′-bipyridine-κ2N:N′)-tetraqua-cobalt(II)] – (3-(carboxylatomethyl)benzoic acid) – water (1/2/2), C28H34CoN2O14

Abstract: Abstract C28H34CoN2O14, monoclinic, P21/c (no. 14), a = 11.4605(7) Å, b = 11.9048(7) Å, c = 11.1383(7) Å, β = 95.313(1)°, V = 1513.1 Å3, Z = 2, Rgt(F) = 0.0264, wRref(F2) = 0.0803, T = 296 K.

Crystal structure of bis[4,4,4]-trifluoro-1-(2-thienyl)butanedione-1,3] copper( II) with two 1-butylimidazole ligands, C30H32CuF6N4O4S2

Abstract: Abstract C30H32CuF6N4O4S2, monoclinic, P21/n (no. 14), a = 13.209(5) Å, b = 8.715(3) Å, c = 14.599(5) Å, β = 92.217(5)°, V = 1679.3 Å3, Z = 2, Rgt(F) = 0.0509, wRref(F2) = 0.1683, T = 296 K.

Redetermination of the crystal structure of endo-2-carboxy-bicyclo[2.2.1]- heptane, C8H12O2

Abstract: Abstract C8H12O2, triclinic, P1̅ (no. 2), a = 5.8945(4) Å, b = 6.0522(3) Å, c = 10.7643(7) Å, α = 101.219(2)°, β = 90.581(2)°, γ = 95.445(2)°, V = 374.8 Å3, Z = 2, Rgt(F) = 0.0417, wRref(F2) = 0.1105, T = 200 K.

Regioselective synthesis and crystal structure of ethyl-4-acetyl-5-((2- ethoxy-2-oxoethyl)thio)-3-hydroxythiophene-2-carboxylate, C13H16O6S2

Abstract: Abstract C13H16O6S2, triclinic, P1̅ (no. 2), a = 7.979(1) Å, b = 9.189(1) Å, c = 10.263(1) Å, ɑ = 72.876(2)°, β = 71.485(2)°, γ = 76.655(2)°, V = 674.0 Å3, Z = 2, Rgt(F) = 0.0360, wRref(F2) = 0.0962, T = 273 K.

Crystal structure 2,2’-diselanediyldibenzoic acid— dimethylformamide (1/2), C18H22N4O6Se2

Abstract: Abstract C18H22N4O6Se2, monoclinic, P21/c (no. 14), a = 7.3648(4) Å, b = 15.2480(7) Å, c = 9.9280(5) Å, β = 101.311(3)°, V = 1093.2 Å3, Z = 2, Rgt(F) = 0.0230, wRref(F2) = 0.0602, T = 296 K.

Crystal structure of catena-poly[(µ2-chlorido)-bis(N-ethyl,N-hydroxyethylcarbamodithioato-κ2S,S')bismuth(III) monohydrate], C10H22BiClN2O3S4

Abstract: Abstract C10H22BiClN2O3S4, orthorhombic, Pca21 (no. 29), a = 8.1121(4) Å, b = 10.8634(5) Å, c = 20.7900(9) Å, V = 1832.1 Å3, Z = 4, Rgt(F) = 0.0278, wRref(F2) = 0.0574, T = 100 K.

Redetermination of the crystal structure of p-bromophenacyl bromide at 200 K – Localization of hydrogen atoms, C8H6Br2O

Abstract: Abstract C8H6Br2O, orthorhombic, P212121 (no. 19), a = 4.0853(2) Å, b = 9.6025(4) Å, c = 21.989(1) Å, V = 862.6 Å3, Z = 4, Rgt(F) = 0.0208, wRref(F2) = 0.0492, T = 200 K.

Crystal structure of 4-pyridazinecarboxylic acid, C5H4N2O2

Abstract: Abstract C5H4N2O2, orthorhombic, Pnma (no. 62), a = 11.165(2) Å, b = 6.215(1) Å, c = 7.413(2) Å, V = 514.4 Å3, Z = 4, Rgt(F) = 0.0567, wRref(F2) = 0.1515, T = 153 K.

Crystal structure of 3-iodo-4,6-dimethoxy-benzaldehyde, C9H9IO3

Abstract: Abstract C9H9IO3, orthorhombic, Pnma (no. 62), a = 10.9655(5) Å, b = 6.5768(3) Å, c = 13.3770(6) Å, V = 964.7 Å3, Z = 4, Rgt(F) = 0.0130, wRref(F2) = 0.0350, T = 200 K.

Crystal structure of bis(4-benzoyl-3-methyl-1-phenyl pyrazol-5-one)- bis(N,N-dimethylformamide)cobalt(II), C40H40CoN6O6

Abstract: Abstract C40H40CoN6O6, monoclinic, P21/n (no. 14), a = 10.1110(5) Å, b = 9.3804(4) Å, c = 18.9754(8) Å, β = 91.037(2)°, V = 1799.4 Å3, Z = 2, Rgt(F) = 0.0270, wRref(F2) = 0.0743, T = 200 K.

Crystal structure of fac-κO,S-(Z)-1,1-diethyl-3-(hydroxido(phenyl)methylene) thiourea-(κS'(Z)-1,1-diethyl-3-(hydroxido(phenyl)methylene)- thiourea)- tricarbonyl rhenium(I), C27H31N4O5ReS2

Abstract: Abstract C27H31N4O5ReS2, monoclinic, P21/n (no. 14), a = 10.8449(3) Å, b = 14.0018(3) Å, c = 19.9573(5) Å, β = 100.825(1)°, V = 2976.6 Å3, Z = 4, Rgt(F) = 0.0151, wRref(F2) = 0.0351, T = 200 K.

Crystal structure of sodium poly[(μ4-2,2′,2′′-nitrilotriacetato-κ4O,O′,O′′,N)magnesium(II)] monohydrate

Abstract: Abstract (C6H8MgNNaO7)n, orthorhombic, P212121 (No. 19), a = 7.9547(8) Å, b = 9.7491(10) Å, c = 12.2115(13) Å, V = 947.02(17) Å3, Z = 4, Rgt(F) = 0.0462, wRref(F2) = 0.0772, T = 296(2) K.

Crystal structure of {4,4’,6,6’-tetrabromido-2,2-[ethane-1,4-diyl(nitrilomethanylylidene)- 1-ethylamine-2-methoxyl]diphenolato-κ5O,N,N’,N’’,O’} zinc(II)—dimethylformamide (2:1), C41H45Br8N7O7Zn2

Abstract: Abstract C41H45Br8N7O7Zn2, triclinic, P1̄ (no. 2), a = 13.7022(5) Å, b = 13.8771(7) Å, c = 14.0928(5) Å, α = 92.665(4)°, β = 98.215(3)°, γ = 109.775(4)°, V = 2482.9 Å3, Z = 2, Rgt(F) = 0.0611, wRref(F2) = 0.1491, T = 293 K.

Crystal structure of bis[μ-1-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-benzotriazole-κ2 N:N′]bis[dibromido]dimercury(II), C24H26Br4Hg2N10

Abstract: Abstract C24H26Br4Hg2N10, triclinic, P1̅ (no. 2), a = 7.587(1) Å, b = 9.801(1) Å, c = 11.037(2) Å, α = 78.81(1)°, β = 86.41(1)°, γ = 75.97(1)°, V = 781.0 Å3, Z = 1, Rgt(F) = 0.0516, wRref(F2) = 0.1323, T = 291 K.

Crystal structure of 2-ethyl-1-ferrocenylsulfonyl-1H-imidazo[4,5-b]- pyridine, C18H17FeN3O2S

Abstract: Abstract C18H17FeN3O2S, triclinic, P1̄ (no. 2), a = 7.8088(2) Å, b = 10.5763(3) Å, c = 11.9799(3) Å, α = 109.277(1)°, β = 107.856(1)°, γ = 97.832(1)°, V = 857.3 Å3, Z = 2, Rgt(F) = 0.0280, wRref(F2) = 0.0755, T = 296 K.

Crystal structure of tricarbonyl-chlorido-(2E)-2-(6-(E-(2-hydroxyphenylimino) methyl)pyridine-2-yl)methyleneaminophenol-rhenium(I), C22H15ClN3O5Re

Abstract: Abstract C22H15ClN3O5Re, monoclinic, P21/c (no. 14), a = 13.1731(4) Å, b = 10.6615(3) Å, c = 16.7609(5) Å, β = 112.546(1)°, V = 2174.1 Å3, Z = 4, Rgt(F) = 0.0177, wRref(F2) = 0.0381, T = 200 K.

Crystal structure of (E)-1-(2-hydroxybenzylideneamino)imidazolidine- 2,4-dione, C10H9N3O3

Abstract: Abstract C10H9N3O3, monoclinic, P21/c (no. 14), a = 11.290(2) Å, b = 7.339(1) Å, c = 12.238(2) Å, β = 101.325(3)°, V = 994.3 Å3, Z = 4, Rgt(F) = 0.0408, wRref(F2) = 0.1209, T = 296 K.

Crystal structure of diaqua-bis[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6- fluor-4-oxo-1,4-dihydrochinolin-3-carboxylic acid]manganese(II)-benzene- 1-carboxyl-4-carboxylate octahydrate, C54H74F2MnN6O24

Abstract: Abstract C54H74F2MnN6O24, monoclinic, P21/n (no. 14), a = 13.5493(4) Å, b = 13.8063(4) Å, c = 16.7349(4) Å, β = 106.935(2)°, V = 2994.8 Å3, Z = 2, Rgt(F) = 0.0629, wRref(F2) = 0.1500, T = 296 K.

Crystal structure of 1-acetylimidazolidine-2,4-dione monohydrate, C5H8N2O4

Abstract: Abstract C5H8N2O4, monoclinic, P21/m (no. 11), a = 6.385(2) Å, b = 6.150(2) Å, c = 8.771(2) Å, β = 105.698(4)°, V = 331.5 Å3, Z = 2, Rgt(F) = 0.0358, wRref(F2) = 0.0955, T = 273 K.

Crystal structure of poly[μ4-2,6-dimethyl-pyridine-3,5-dicarboxylate- κ6O,O’:O’,O’’,O’’’:O’’’] calcium(II), C9H11CaNO6

Abstract: Abstract C9H11CaNO6, orthorhombic, Pbca (no. 61), a = 15.9540(19) Å, b = 7.7489(9) Å, c = 17.811(2) Å, V = 2201.9 Å3, Z = 8, Rgt(F) = 0.0398, wRref(F2) = 0.1010, T = 296 K.

Crystal structure of (E)-2-[(ortho-hydroxy)benzylidene]-2-(thiomethyl)- thionohydrazide, C9H10N2OS2

Abstract: Abstract C9H10N2OS2, monoclinic, P21/n (no. 14), a = 4.0727(2) Å, b = 22.256(1) Å, c = 11.4854(6) Å, β = 98.364(3)°, V = 1030.0 Å3, Z = 4, Rgt(F) = 0.0295, wRref(F2) = 0.0725, T = 200 K.

Crystal structure of 2,3-dihydro-2,2-di(pyridin-2-yl)-1H-benzo[d]- imidazole, C17H14N4

Abstract: Abstract C17H14N4, orthorhombic, P212121 (no. 19), a = 10.3837(3) Å, b = 10.4793(3) Å, c = 26.7515(7) Å, V = 2910.9 Å3, Z = 8, Rgt(F) = 0.0341, wRref(F2) = 0.0909, T = 200 K.

Crystal structure of poly[aqua(1,2-bis(4-pyridyl)ethane-κ2N:N’)(4-nitro- 1,2-benzenedicarboxylate-κ3O,O’:O’’)cobalt(II)], C20H17CoN3O7

Abstract: Abstract C20H17CoN3O7, monoclinic, C2/c (no. 15), a = 27.441(6) Å, b = 7.569(2) Å, c = 19.961(5) Å, β = 111.521(2)°, V = 3856.6 Å3, Z = 8, Rgt(F) = 0.0477, wRref(F2) = 0.1115, T = 296 K.