#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300846.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4300846 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _chemical_formula_sum 'C21.75 H18 S2 Ti' _chemical_formula_weight 391.38 _symmetry_cell_setting Monoclinic _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 30.827(5) _cell_length_b 15.229(3) _cell_length_c 15.027(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.288(3) _cell_angle_gamma 90.00 _cell_volume 7035(2) _cell_formula_units_Z 16 _cell_measurement_temperature 125(2) _exptl_crystal_density_diffrn 1.478 _diffrn_ambient_temperature 125(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.195927(16) 0.48523(4) 0.22859(3) 0.01877(16) Uani 1 1 d . . . S1 S 0.22921(2) 0.55682(5) 0.10983(5) 0.0213(2) Uani 1 1 d . . . C1 C 0.19057(9) 0.6348(2) 0.06579(18) 0.0203(7) Uani 1 1 d . . . C2 C 0.20690(10) 0.7174(2) 0.0520(2) 0.0242(8) Uani 1 1 d . . . H2A H 0.2355 0.7308 0.0763 0.029 Uiso 1 1 calc R . . C3 C 0.18331(10) 0.7822(2) 0.0039(2) 0.0273(8) Uani 1 1 d . . . H3A H 0.1956 0.8387 -0.0038 0.033 Uiso 1 1 calc R . . C4 C 0.14255(10) 0.7636(2) -0.0319(2) 0.0266(8) Uani 1 1 d . . . H4A H 0.1271 0.8065 -0.0674 0.032 Uiso 1 1 calc R . . C5 C 0.12284(10) 0.6820(2) -0.0173(2) 0.0234(7) Uani 1 1 d . . . C6 C 0.08000(10) 0.6666(2) -0.0547(2) 0.0268(8) Uani 1 1 d . . . H6A H 0.0657 0.7104 -0.0911 0.032 Uiso 1 1 calc R . . C7 C 0.05893(10) 0.5905(2) -0.0395(2) 0.0293(8) Uani 1 1 d . . . H7A H 0.0305 0.5804 -0.0664 0.035 Uiso 1 1 calc R . . C8 C 0.07936(10) 0.5274(2) 0.0158(2) 0.0243(8) Uani 1 1 d . . . H8A H 0.0637 0.4757 0.0284 0.029 Uiso 1 1 calc R . . C9 C 0.12185(9) 0.5368(2) 0.05362(19) 0.0199(7) Uani 1 1 d . . . S9 S 0.14152(2) 0.44453(5) 0.11464(5) 0.0220(2) Uani 1 1 d . . . C10 C 0.14554(9) 0.61541(19) 0.03591(18) 0.0181(7) Uani 1 1 d . . . C11 C 0.14441(10) 0.5956(2) 0.2615(2) 0.0289(8) Uani 1 1 d . . . H11A H 0.1212 0.6099 0.2188 0.035 Uiso 1 1 calc R . . C12 C 0.14382(11) 0.5299(2) 0.3279(2) 0.0297(8) Uani 1 1 d . . . H12A H 0.1203 0.4916 0.3375 0.036 Uiso 1 1 calc R . . C13 C 0.18404(11) 0.5315(2) 0.3767(2) 0.0291(8) Uani 1 1 d . . . H13A H 0.1924 0.4958 0.4269 0.035 Uiso 1 1 calc R . . C14 C 0.20986(10) 0.5947(2) 0.3393(2) 0.0278(8) Uani 1 1 d . . . H14A H 0.2393 0.6077 0.3580 0.033 Uiso 1 1 calc R . . C15 C 0.18505(11) 0.6356(2) 0.2696(2) 0.0279(8) Uani 1 1 d . . . H15A H 0.1943 0.6826 0.2340 0.033 Uiso 1 1 calc R . . C16 C 0.20042(11) 0.3291(2) 0.2216(3) 0.0343(9) Uani 1 1 d . . . H16A H 0.1761 0.2953 0.1989 0.041 Uiso 1 1 calc R . . C17 C 0.23320(11) 0.3618(2) 0.1716(2) 0.0365(9) Uani 1 1 d . . . H17A H 0.2352 0.3546 0.1093 0.044 Uiso 1 1 calc R . . C18 C 0.26261(11) 0.4071(2) 0.2303(3) 0.0374(9) Uani 1 1 d . . . H18A H 0.2882 0.4361 0.2145 0.045 Uiso 1 1 calc R . . C19 C 0.24795(10) 0.4027(2) 0.3158(2) 0.0338(9) Uani 1 1 d . . . H19A H 0.2617 0.4281 0.3683 0.041 Uiso 1 1 calc R . . C20 C 0.20915(11) 0.3540(2) 0.3102(2) 0.0336(9) Uani 1 1 d . . . H20A H 0.1920 0.3405 0.3583 0.040 Uiso 1 1 calc R . . Ti21 Ti 0.403033(17) 0.48261(4) 0.29013(3) 0.01783(16) Uani 1 1 d . . . S21 S 0.45822(2) 0.52055(5) 0.40393(5) 0.0235(2) Uani 1 1 d . . . C21 C 0.44404(10) 0.6222(2) 0.45150(19) 0.0223(7) Uani 1 1 d . . . C22 C 0.47949(10) 0.6744(2) 0.4772(2) 0.0257(8) Uani 1 1 d . . . H22A H 0.5077 0.6545 0.4656 0.031 Uiso 1 1 calc R . . C23 C 0.47533(11) 0.7554(2) 0.5195(2) 0.0300(8) Uani 1 1 d . . . H23A H 0.5004 0.7891 0.5372 0.036 Uiso 1 1 calc R . . C24 C 0.43505(11) 0.7856(2) 0.5351(2) 0.0278(8) Uani 1 1 d . . . H24A H 0.4322 0.8413 0.5626 0.033 Uiso 1 1 calc R . . C25 C 0.39721(10) 0.7351(2) 0.51112(19) 0.0216(7) Uani 1 1 d . . . C26 C 0.35640(11) 0.7692(2) 0.5308(2) 0.0270(8) Uani 1 1 d . . . H26A H 0.3548 0.8263 0.5558 0.032 Uiso 1 1 calc R . . C27 C 0.31944(11) 0.7213(2) 0.5146(2) 0.0288(8) Uani 1 1 d . . . H27A H 0.2922 0.7441 0.5295 0.035 Uiso 1 1 calc R . . C28 C 0.32178(10) 0.6381(2) 0.4757(2) 0.0267(8) Uani 1 1 d . . . H28A H 0.2958 0.6048 0.4656 0.032 Uiso 1 1 calc R . . C29 C 0.36057(9) 0.6024(2) 0.45137(19) 0.0199(7) Uani 1 1 d . . . S29 S 0.35556(2) 0.49474(5) 0.40831(5) 0.0223(2) Uani 1 1 d . . . C30 C 0.40078(9) 0.6502(2) 0.47000(19) 0.0201(7) Uani 1 1 d . . . C31 C 0.39884(13) 0.6357(2) 0.2551(2) 0.0367(9) Uani 1 1 d . . . H31A H 0.4041 0.6775 0.3016 0.044 Uiso 1 1 calc R . . C32 C 0.35864(11) 0.5994(2) 0.2264(2) 0.0344(9) Uani 1 1 d . . . H32A H 0.3315 0.6128 0.2492 0.041 Uiso 1 1 calc R . . C33 C 0.36527(11) 0.5404(2) 0.1587(2) 0.0347(9) Uani 1 1 d . . . H33A H 0.3435 0.5054 0.1278 0.042 Uiso 1 1 calc R . . C34 C 0.40920(12) 0.5409(2) 0.1437(2) 0.0340(9) Uani 1 1 d . . . H34A H 0.4225 0.5070 0.1002 0.041 Uiso 1 1 calc R . . C35 C 0.43025(11) 0.5990(2) 0.2026(2) 0.0372(9) Uani 1 1 d . . . H35A H 0.4605 0.6120 0.2070 0.045 Uiso 1 1 calc R . . C36 C 0.41502(10) 0.3405(2) 0.3572(2) 0.0242(8) Uani 1 1 d . . . H36A H 0.4187 0.3333 0.4201 0.029 Uiso 1 1 calc R . . C37 C 0.37542(10) 0.3380(2) 0.3047(2) 0.0257(8) Uani 1 1 d . . . H37A H 0.3476 0.3288 0.3261 0.031 Uiso 1 1 calc R . . C38 C 0.38387(10) 0.3511(2) 0.2157(2) 0.0287(8) Uani 1 1 d . . . H38A H 0.3628 0.3528 0.1662 0.034 Uiso 1 1 calc R . . C39 C 0.42910(10) 0.3614(2) 0.2122(2) 0.0248(8) Uani 1 1 d . . . H39A H 0.4440 0.3708 0.1599 0.030 Uiso 1 1 calc R . . C40 C 0.44816(10) 0.3554(2) 0.2999(2) 0.0254(8) Uani 1 1 d . . . H40A H 0.4783 0.3605 0.3174 0.030 Uiso 1 1 calc R . . C41 C 0.5000 1.1081(4) 0.2500 0.072(2) Uani 1 2 d S . . H41A H 0.5025 1.1295 0.3117 0.107 Uiso 0.50 1 calc PR . . H41B H 0.4728 1.1295 0.2196 0.107 Uiso 0.50 1 calc PR . . H41C H 0.5247 1.1295 0.2187 0.107 Uiso 0.50 1 calc PR . . C42 C 0.5000 1.0089(4) 0.2500 0.0373(13) Uani 1 2 d S . . C43 C 0.46591(11) 0.9621(3) 0.2817(2) 0.0373(9) Uani 1 1 d . . . H43A H 0.4421 0.9929 0.3035 0.045 Uiso 1 1 calc R . . C44 C 0.46572(11) 0.8723(3) 0.2822(2) 0.0452(10) Uani 1 1 d . . . H44A H 0.4421 0.8415 0.3047 0.054 Uiso 1 1 calc R . . C45 C 0.5000 0.8263(4) 0.2500 0.0504(15) Uani 1 2 d S . . H45A H 0.5000 0.7639 0.2500 0.060 Uiso 1 2 calc SR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.0166(3) 0.0211(3) 0.0186(3) 0.0028(2) 0.0014(2) 0.0004(2) S1 0.0179(4) 0.0246(5) 0.0218(4) 0.0036(3) 0.0039(3) 0.0008(3) C1 0.0285(18) 0.0242(19) 0.0086(15) -0.0014(13) 0.0044(13) 0.0023(15) C2 0.0231(17) 0.030(2) 0.0204(18) 0.0014(14) 0.0060(14) -0.0032(15) C3 0.037(2) 0.024(2) 0.0224(18) 0.0021(14) 0.0121(16) 0.0007(16) C4 0.036(2) 0.028(2) 0.0166(17) 0.0040(14) 0.0069(15) 0.0112(16) C5 0.0268(18) 0.029(2) 0.0144(17) -0.0007(14) 0.0038(14) 0.0086(15) C6 0.0307(19) 0.032(2) 0.0178(18) 0.0013(14) 0.0016(15) 0.0091(16) C7 0.0232(17) 0.045(2) 0.0195(18) -0.0103(16) -0.0023(14) 0.0077(17) C8 0.0210(17) 0.028(2) 0.0243(18) -0.0064(15) 0.0046(14) 0.0018(14) C9 0.0178(16) 0.029(2) 0.0129(16) -0.0046(13) 0.0014(13) 0.0048(14) S9 0.0217(4) 0.0209(4) 0.0233(4) -0.0013(3) 0.0010(3) -0.0009(3) C10 0.0221(16) 0.0190(18) 0.0133(16) -0.0041(13) 0.0034(13) 0.0016(13) C11 0.0291(18) 0.038(2) 0.0188(18) -0.0090(15) -0.0022(14) 0.0109(17) C12 0.0326(19) 0.034(2) 0.0244(19) -0.0087(15) 0.0135(16) 0.0000(16) C13 0.043(2) 0.028(2) 0.0159(17) 0.0029(14) 0.0015(16) 0.0079(16) C14 0.0287(18) 0.034(2) 0.0202(18) -0.0073(15) -0.0002(15) -0.0029(16) C15 0.042(2) 0.0231(19) 0.0196(18) -0.0007(14) 0.0090(16) 0.0016(16) C16 0.0296(19) 0.0183(19) 0.054(3) 0.0087(17) -0.0023(18) 0.0021(15) C17 0.041(2) 0.032(2) 0.036(2) 0.0021(17) 0.0053(18) 0.0193(18) C18 0.0218(18) 0.033(2) 0.058(3) 0.0218(19) 0.0073(18) 0.0130(16) C19 0.0281(19) 0.032(2) 0.039(2) 0.0046(17) -0.0118(17) 0.0089(16) C20 0.034(2) 0.032(2) 0.036(2) 0.0165(17) 0.0092(17) 0.0068(17) Ti21 0.0174(3) 0.0219(3) 0.0141(3) -0.0007(2) 0.0009(2) -0.0006(2) S21 0.0208(4) 0.0276(5) 0.0214(4) -0.0036(3) -0.0037(3) 0.0018(4) C21 0.0287(18) 0.0226(18) 0.0156(17) 0.0001(13) 0.0023(14) 0.0006(15) C22 0.0254(18) 0.032(2) 0.0197(18) -0.0004(15) 0.0037(14) -0.0067(15) C23 0.034(2) 0.033(2) 0.0230(18) 0.0018(16) 0.0041(16) -0.0137(16) C24 0.045(2) 0.0200(19) 0.0182(18) -0.0002(14) 0.0030(16) -0.0115(16) C25 0.0347(19) 0.0189(18) 0.0113(16) 0.0022(13) 0.0021(14) -0.0002(15) C26 0.045(2) 0.0190(19) 0.0174(17) 0.0042(14) 0.0058(16) 0.0056(17) C27 0.0292(19) 0.036(2) 0.0209(19) 0.0024(15) 0.0009(15) 0.0106(17) C28 0.0246(17) 0.031(2) 0.0234(18) -0.0003(15) -0.0019(14) 0.0010(15) C29 0.0237(17) 0.0228(18) 0.0128(16) 0.0019(13) -0.0016(13) -0.0007(14) S29 0.0240(4) 0.0233(5) 0.0198(4) -0.0013(3) 0.0035(3) -0.0038(3) C30 0.0244(17) 0.0228(19) 0.0132(17) 0.0043(13) 0.0021(14) -0.0020(14) C31 0.074(3) 0.020(2) 0.0151(18) 0.0028(14) -0.0018(19) -0.0009(19) C32 0.032(2) 0.040(2) 0.032(2) 0.0215(18) 0.0102(16) 0.0138(18) C33 0.041(2) 0.040(2) 0.0209(19) 0.0114(16) -0.0119(17) -0.0081(18) C34 0.048(2) 0.035(2) 0.0206(19) 0.0033(16) 0.0140(17) 0.0024(18) C35 0.0251(19) 0.045(2) 0.041(2) 0.0232(19) -0.0011(17) -0.0097(17) C36 0.0335(19) 0.0154(18) 0.0232(19) 0.0017(13) -0.0005(15) 0.0038(14) C37 0.0274(18) 0.0176(18) 0.033(2) -0.0042(14) 0.0063(16) -0.0016(14) C38 0.0267(18) 0.031(2) 0.028(2) -0.0092(15) -0.0031(15) 0.0046(15) C39 0.0294(18) 0.0250(19) 0.0202(18) -0.0085(14) 0.0042(15) 0.0036(15) C40 0.0225(17) 0.0255(19) 0.028(2) -0.0017(15) 0.0024(15) 0.0080(15) C41 0.097(5) 0.050(4) 0.061(4) 0.000 -0.033(4) 0.000 C42 0.043(3) 0.049(4) 0.018(3) 0.000 -0.010(2) 0.000 C43 0.0229(19) 0.067(3) 0.0211(19) -0.0010(18) -0.0022(15) 0.0058(19) C44 0.030(2) 0.069(3) 0.035(2) 0.015(2) -0.0073(17) -0.011(2) C45 0.056(4) 0.043(4) 0.048(4) 0.000 -0.025(3) 0.000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 C19 2.356(3) . ? Ti1 C20 2.364(3) . ? Ti1 C18 2.373(3) . ? Ti1 C14 2.371(3) . ? Ti1 C12 2.372(3) . ? Ti1 C16 2.385(3) . ? Ti1 S1 2.3875(9) . ? Ti1 S9 2.3874(10) . ? Ti1 C13 2.389(3) . ? Ti1 C11 2.390(3) . ? Ti1 C17 2.395(3) . ? Ti1 C15 2.402(3) . ? S1 C1 1.774(3) . ? C1 C2 1.377(4) . ? C1 C10 1.457(4) . ? C2 C3 1.396(4) . ? C2 H2A 0.9500 . ? C3 C4 1.359(4) . ? C3 H3A 0.9500 . ? C4 C5 1.407(5) . ? C4 H4A 0.9500 . ? C5 C6 1.415(4) . ? C5 C10 1.441(4) . ? C6 C7 1.357(5) . ? C6 H6A 0.9500 . ? C7 C8 1.389(4) . ? C7 H7A 0.9500 . ? C8 C9 1.396(4) . ? C8 H8A 0.9500 . ? C9 C10 1.437(4) . ? C9 S9 1.761(3) . ? C11 C15 1.390(4) . ? C11 C12 1.416(5) . ? C11 H11A 0.9500 . ? C12 C13 1.393(5) . ? C12 H12A 0.9500 . ? C13 C14 1.394(5) . ? C13 H13A 0.9500 . ? C14 C15 1.397(4) . ? C14 H14A 0.9500 . ? C15 H15A 0.9500 . ? C16 C20 1.392(5) . ? C16 C17 1.395(5) . ? C16 H16A 0.9500 . ? C17 C18 1.399(5) . ? C17 H17A 0.9500 . ? C18 C19 1.395(5) . ? C18 H18A 0.9500 . ? C19 C20 1.405(5) . ? C19 H19A 0.9500 . ? C20 H20A 0.9500 . ? Ti21 C38 2.348(3) . ? Ti21 C39 2.359(3) . ? Ti21 C37 2.378(3) . ? Ti21 C33 2.384(3) . ? Ti21 C40 2.383(3) . ? Ti21 S29 2.3912(9) . ? Ti21 S21 2.3912(10) . ? Ti21 C31 2.392(3) . ? Ti21 C34 2.393(3) . ? Ti21 C32 2.399(3) . ? Ti21 C35 2.396(3) . ? Ti21 C36 2.405(3) . ? S21 C21 1.774(3) . ? C21 C22 1.383(4) . ? C21 C30 1.447(4) . ? C22 C23 1.398(5) . ? C22 H22A 0.9500 . ? C23 C24 1.361(4) . ? C23 H23A 0.9500 . ? C24 C25 1.421(4) . ? C24 H24A 0.9500 . ? C25 C26 1.412(4) . ? C25 C30 1.441(4) . ? C26 C27 1.360(4) . ? C26 H26A 0.9500 . ? C27 C28 1.399(5) . ? C27 H27A 0.9500 . ? C28 C29 1.387(4) . ? C28 H28A 0.9500 . ? C29 C30 1.447(4) . ? C29 S29 1.766(3) . ? C31 C32 1.396(5) . ? C31 C35 1.409(5) . ? C31 H31A 0.9500 . ? C32 C33 1.383(5) . ? C32 H32A 0.9500 . ? C33 C34 1.389(5) . ? C33 H33A 0.9500 . ? C34 C35 1.379(5) . ? C34 H34A 0.9500 . ? C35 H35A 0.9500 . ? C36 C40 1.403(4) . ? C36 C37 1.404(4) . ? C36 H36A 0.9500 . ? C37 C38 1.396(5) . ? C37 H37A 0.9500 . ? C38 C39 1.408(4) . ? C38 H38A 0.9500 . ? C39 C40 1.406(4) . ? C39 H39A 0.9500 . ? C40 H40A 0.9500 . ? C41 C42 1.510(8) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C43 1.384(4) . ? C42 C43 1.384(4) 2_655 ? C43 C44 1.367(5) . ? C43 H43A 0.9500 . ? C44 C45 1.385(5) . ? C44 H44A 0.9500 . ? C45 C44 1.385(5) 2_655 ? C45 H45A 0.9500 . ? _cod_database_code 4300846