#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300851.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_4300851 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _chemical_formula_sum 'C22.5 H19 Cl0.5 O2 S2 Ti' _[local]_cod_chemical_formula_sum_orig 'C22.50 H19 Cl0.50 O2 S2 Ti' _chemical_formula_weight 451.12 _symmetry_cell_setting Monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.7413(11) _cell_length_b 11.5820(17) _cell_length_c 23.933(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.693(3) _cell_angle_gamma 90.00 _cell_volume 2121.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 125(2) _exptl_crystal_density_diffrn 1.413 _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 0.09524(11) 0.03956(8) 0.37760(4) 0.0293(3) Uani 1 1 d . . . O1 O -0.0053(5) 0.1469(3) 0.42822(16) 0.0375(9) Uani 1 1 d . . . O2 O -0.2411(5) 0.2255(3) 0.47506(17) 0.0470(11) Uani 1 1 d . . . S1 S -0.19616(18) 0.19773(12) 0.41885(6) 0.0366(4) Uani 1 1 d . . . C1 C -0.1445(8) 0.3368(5) 0.3906(3) 0.0400(14) Uani 1 1 d . . . C2 C -0.1940(7) 0.3604(4) 0.3339(2) 0.0336(13) Uani 1 1 d . . . C3 C -0.1606(7) 0.4737(5) 0.3163(3) 0.0429(15) Uani 1 1 d . . . H3A H -0.1949 0.4944 0.2779 0.051 Uiso 1 1 calc R . . C4 C -0.0807(8) 0.5541(5) 0.3530(3) 0.0486(16) Uani 1 1 d . . . H4A H -0.0626 0.6300 0.3400 0.058 Uiso 1 1 calc R . . C5 C -0.0266(11) 0.5265(6) 0.4081(3) 0.067(2) Uani 1 1 d . . . H5A H 0.0357 0.5811 0.4331 0.081 Uiso 1 1 calc R . . C6 C -0.0635(10) 0.4174(6) 0.4274(3) 0.0605(19) Uani 1 1 d . . . H6A H -0.0324 0.3988 0.4663 0.073 Uiso 1 1 calc R . . C7 C -0.2776(7) 0.2775(4) 0.2910(2) 0.0318(12) Uani 1 1 d . . . C8 C -0.1834(6) 0.1863(4) 0.2713(2) 0.0301(12) Uani 1 1 d . . . S8 S 0.04335(16) 0.16963(11) 0.29747(6) 0.0314(4) Uani 1 1 d . . . C9 C -0.2652(7) 0.1153(5) 0.2277(2) 0.0391(14) Uani 1 1 d . . . H9A H -0.2023 0.0531 0.2144 0.047 Uiso 1 1 calc R . . C10 C -0.4382(7) 0.1351(5) 0.2036(3) 0.0412(14) Uani 1 1 d . . . H10A H -0.4929 0.0869 0.1739 0.049 Uiso 1 1 calc R . . C11 C -0.5290(8) 0.2246(5) 0.2230(3) 0.0429(15) Uani 1 1 d . . . H11A H -0.6474 0.2377 0.2071 0.052 Uiso 1 1 calc R . . C12 C -0.4503(7) 0.2948(5) 0.2649(3) 0.0432(15) Uani 1 1 d . . . H12A H -0.5146 0.3577 0.2769 0.052 Uiso 1 1 calc R . . C21 C -0.1830(7) -0.0447(5) 0.3465(3) 0.0386(14) Uani 1 1 d . . . H21A H -0.2785 0.0034 0.3318 0.046 Uiso 1 1 calc R . . C22 C -0.1387(8) -0.0756(5) 0.4021(3) 0.0450(15) Uani 1 1 d . . . H22A H -0.1995 -0.0541 0.4322 0.054 Uiso 1 1 calc R . . C23 C 0.0121(8) -0.1444(5) 0.4070(3) 0.0498(17) Uani 1 1 d . . . H23A H 0.0743 -0.1762 0.4407 0.060 Uiso 1 1 calc R . . C24 C 0.0535(8) -0.1570(5) 0.3515(3) 0.0548(19) Uani 1 1 d . . . H24A H 0.1479 -0.2008 0.3415 0.066 Uiso 1 1 calc R . . C25 C -0.0652(8) -0.0954(5) 0.3146(3) 0.0425(15) Uani 1 1 d . . . H25A H -0.0671 -0.0884 0.2750 0.051 Uiso 1 1 calc R . . C26 C 0.3488(7) 0.1588(5) 0.3927(3) 0.0465(16) Uani 1 1 d . . . H26A H 0.3374 0.2396 0.3864 0.056 Uiso 1 1 calc R . . C27 C 0.3389(7) 0.1004(6) 0.4436(3) 0.0507(17) Uani 1 1 d . . . H27A H 0.3230 0.1356 0.4784 0.061 Uiso 1 1 calc R . . C28 C 0.3561(8) -0.0159(6) 0.4349(3) 0.0499(17) Uani 1 1 d . . . H28A H 0.3512 -0.0750 0.4621 0.060 Uiso 1 1 calc R . . C29 C 0.3824(7) -0.0324(5) 0.3785(3) 0.0448(15) Uani 1 1 d . . . H29A H 0.3997 -0.1041 0.3609 0.054 Uiso 1 1 calc R . . C30 C 0.3783(6) 0.0761(6) 0.3536(3) 0.0438(16) Uani 1 1 d . . . H30A H 0.3933 0.0911 0.3156 0.053 Uiso 1 1 calc R . . C31 C -0.5264(17) 0.4407(10) 0.4913(5) 0.049(3) Uiso 0.50 1 d P . . H31A H -0.4303 0.4036 0.4749 0.059 Uiso 0.50 1 calc PR . . H31B H -0.6297 0.4443 0.4614 0.059 Uiso 0.50 1 calc PR . . Cl1 Cl -0.5781(7) 0.3535(4) 0.54807(17) 0.0849(14) Uani 0.50 1 d P . . 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 0.0234(5) 0.0249(5) 0.0394(6) -0.0013(4) 0.0045(4) -0.0028(4) O1 0.038(2) 0.032(2) 0.044(2) -0.0012(17) 0.0110(18) -0.0051(16) O2 0.058(3) 0.043(2) 0.046(3) 0.0054(19) 0.025(2) 0.003(2) S1 0.0398(8) 0.0327(8) 0.0401(9) 0.0038(6) 0.0150(7) 0.0003(6) C1 0.045(3) 0.034(3) 0.043(4) -0.001(3) 0.012(3) 0.001(3) C2 0.026(3) 0.031(3) 0.046(4) -0.002(3) 0.013(3) 0.003(2) C3 0.035(3) 0.039(3) 0.057(4) 0.008(3) 0.016(3) 0.008(3) C4 0.063(4) 0.029(3) 0.056(4) 0.001(3) 0.015(3) -0.003(3) C5 0.104(6) 0.043(4) 0.055(5) -0.014(3) 0.012(4) -0.022(4) C6 0.096(6) 0.038(4) 0.048(4) 0.000(3) 0.012(4) -0.013(4) C7 0.028(3) 0.031(3) 0.037(3) 0.006(2) 0.005(2) 0.001(2) C8 0.026(3) 0.030(3) 0.034(3) 0.009(2) 0.003(2) -0.002(2) S8 0.0235(7) 0.0329(8) 0.0377(8) -0.0028(6) 0.0041(6) 0.0012(5) C9 0.041(3) 0.037(3) 0.038(3) -0.006(3) 0.003(3) -0.005(3) C10 0.037(3) 0.044(3) 0.040(4) 0.006(3) -0.004(3) -0.009(3) C11 0.033(3) 0.041(3) 0.052(4) 0.014(3) -0.003(3) -0.002(3) C12 0.031(3) 0.038(3) 0.060(4) 0.015(3) 0.003(3) 0.004(3) C21 0.032(3) 0.033(3) 0.051(4) 0.001(3) 0.005(3) -0.013(2) C22 0.038(3) 0.043(3) 0.055(4) -0.002(3) 0.010(3) -0.020(3) C23 0.046(4) 0.025(3) 0.073(5) 0.007(3) -0.005(3) -0.015(3) C24 0.036(3) 0.033(3) 0.096(6) -0.017(4) 0.011(4) -0.005(3) C25 0.044(3) 0.044(3) 0.040(4) -0.018(3) 0.006(3) -0.022(3) C26 0.032(3) 0.039(3) 0.066(5) 0.001(3) -0.003(3) -0.008(3) C27 0.032(3) 0.068(5) 0.050(4) -0.012(3) -0.001(3) -0.007(3) C28 0.033(3) 0.057(4) 0.056(4) 0.021(3) -0.007(3) -0.006(3) C29 0.022(3) 0.038(3) 0.073(5) -0.003(3) 0.004(3) 0.004(2) C30 0.018(3) 0.064(4) 0.049(4) 0.020(3) 0.002(3) -0.003(3) Cl1 0.128(4) 0.070(3) 0.063(2) -0.0210(19) 0.037(2) 0.031(2) 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 O1 1.976(4) . ? Ti1 C28 2.352(6) . ? Ti1 C23 2.363(6) . ? Ti1 C24 2.369(6) . ? Ti1 C29 2.371(5) . ? Ti1 C27 2.377(6) . ? Ti1 C21 2.379(5) . ? Ti1 C26 2.382(6) . ? Ti1 C25 2.385(5) . ? Ti1 C30 2.386(5) . ? Ti1 C22 2.392(6) . ? Ti1 S8 2.4240(17) . ? O1 S1 1.575(4) . ? O2 S1 1.475(4) . ? S1 C1 1.815(6) . ? C1 C6 1.369(9) . ? C1 C2 1.382(8) . ? C2 C3 1.413(8) . ? C2 C7 1.481(8) . ? C3 C4 1.362(9) . ? C3 H3A 0.9500 . ? C4 C5 1.360(9) . ? C4 H4A 0.9500 . ? C5 C6 1.390(9) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C12 1.402(7) . ? C7 C8 1.404(7) . ? C8 C9 1.403(8) . ? C8 S8 1.783(5) . ? C9 C10 1.395(8) . ? C9 H9A 0.9500 . ? C10 C11 1.372(9) . ? C10 H10A 0.9500 . ? C11 C12 1.362(9) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C21 C22 1.371(8) . ? C21 C25 1.403(8) . ? C21 H21A 0.9500 . ? C22 C23 1.404(9) . ? C22 H22A 0.9500 . ? C23 C24 1.419(10) . ? C23 H23A 0.9500 . ? C24 C25 1.374(9) . ? C24 H24A 0.9500 . ? C25 H25A 0.9500 . ? C26 C30 1.383(9) . ? C26 C27 1.406(9) . ? C26 H26A 0.9500 . ? C27 C28 1.373(9) . ? C27 H27A 0.9500 . ? C28 C29 1.407(9) . ? C28 H28A 0.9500 . ? C29 C30 1.390(8) . ? C29 H29A 0.9500 . ? C30 H30A 0.9500 . ? C31 C31 1.48(2) 3_466 ? C31 Cl1 1.787(13) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ?