#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100837.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_1100837 _chemical_formula_sum 'C16 H19 Co O3 S4' _chemical_formula_weight 446.48 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/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 16.4714(6) _cell_length_b 8.3209(3) _cell_length_c 15.0158(5) _cell_angle_alpha 90.00 _cell_angle_beta 114.3310(10) _cell_angle_gamma 90.00 _cell_volume 1875.23(11) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description polyhedron _exptl_crystal_colour red _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.581 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 920 _exptl_absorpt_coefficient_mu 1.372 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6032 _exptl_absorpt_correction_T_max 0.9101 _exptl_absorpt_process_details 'Blessing, Acta Cryst. (1995) A51 33-38.' _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18886 _diffrn_reflns_av_R_equivalents 0.0469 _diffrn_reflns_av_sigmaI/netI 0.0423 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 27.49 _reflns_number_total 4300 _reflns_number_gt 3175 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.7781P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4300 _refine_ls_number_parameters 222 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0566 _refine_ls_R_factor_gt 0.0319 _refine_ls_wR_factor_ref 0.0715 _refine_ls_wR_factor_gt 0.0613 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 Co1 Co 0.226839(19) 0.64161(4) 0.28911(2) 0.02232(9) Uani 1 1 d . . . S1 S 0.39385(4) 0.83717(8) 0.48104(5) 0.03962(17) Uani 1 1 d . . . S2 S 0.42996(4) 0.66697(9) 0.29515(5) 0.04067(17) Uani 1 1 d . . . S3 S 0.29799(5) 0.31121(8) 0.22161(5) 0.03733(17) Uani 1 1 d . . . S4 S 0.18538(5) 0.26717(8) 0.36029(5) 0.04007(17) Uani 1 1 d . . . C1 C 0.11153(15) 0.7620(3) 0.26510(16) 0.0268(5) Uani 1 1 d . . . C2 C 0.17344(15) 0.8670(3) 0.25090(17) 0.0304(5) Uani 1 1 d . . . H2 H 0.1975 0.9626 0.2867 0.037 Uiso 1 1 calc R . . C3 C 0.19295(16) 0.8045(3) 0.17425(17) 0.0329(6) Uani 1 1 d . . . H3 H 0.2320 0.8511 0.1494 0.039 Uiso 1 1 calc R . . C4 C 0.14422(16) 0.6607(3) 0.14127(16) 0.0340(6) Uani 1 1 d . . . H4 H 0.1449 0.5940 0.0902 0.041 Uiso 1 1 calc R . . C5 C 0.09433(14) 0.6327(3) 0.19699(16) 0.0308(5) Uani 1 1 d . . . H5 H 0.0561 0.5438 0.1904 0.037 Uiso 1 1 calc R . . C6 C 0.28551(14) 0.5541(3) 0.45112(16) 0.0264(5) Uani 1 1 d . . . O6 O 0.26757(11) 0.5653(2) 0.52290(12) 0.0378(4) Uani 1 1 d . . . C7 C 0.33833(14) 0.6660(3) 0.41949(15) 0.0261(5) Uani 1 1 d . . . C8 C 0.35571(14) 0.5929(3) 0.34237(16) 0.0262(5) Uani 1 1 d . . . C9 C 0.30309(15) 0.4486(3) 0.31317(16) 0.0258(5) Uani 1 1 d . . . C10 C 0.25383(14) 0.4334(3) 0.37220(16) 0.0247(5) Uani 1 1 d . . . C11 C 0.31917(19) 0.9212(3) 0.52847(19) 0.0463(7) Uani 1 1 d . . . H11A H 0.2619 0.9457 0.4743 0.069 Uiso 1 1 calc R . . H11B H 0.3450 1.0200 0.5645 0.069 Uiso 1 1 calc R . . H11C H 0.3099 0.8436 0.5725 0.069 Uiso 1 1 calc R . . C12 C 0.53402(17) 0.6196(5) 0.3956(2) 0.0653(10) Uani 1 1 d . . . H12A H 0.5355 0.6685 0.4556 0.098 Uiso 1 1 calc R . . H12B H 0.5834 0.6617 0.3821 0.098 Uiso 1 1 calc R . . H12C H 0.5399 0.5027 0.4038 0.098 Uiso 1 1 calc R . . C13 C 0.3764(2) 0.1622(3) 0.2963(2) 0.0521(8) Uani 1 1 d . . . H13A H 0.4367 0.2073 0.3227 0.078 Uiso 1 1 calc R . . H13B H 0.3740 0.0676 0.2565 0.078 Uiso 1 1 calc R . . H13C H 0.3609 0.1308 0.3503 0.078 Uiso 1 1 calc R . . C14 C 0.1324(2) 0.3047(3) 0.4404(2) 0.0484(7) Uani 1 1 d . . . H14A H 0.1774 0.3086 0.5080 0.073 Uiso 1 1 calc R . . H14B H 0.0898 0.2185 0.4338 0.073 Uiso 1 1 calc R . . H14C H 0.1009 0.4077 0.4235 0.073 Uiso 1 1 calc R . . C15 C 0.07436(15) 0.7844(3) 0.33808(17) 0.0282(5) Uani 1 1 d . . . O15 O 0.08958(12) 0.8976(2) 0.39254(13) 0.0391(4) Uani 1 1 d . . . O16 O 0.01952(11) 0.6634(2) 0.33556(12) 0.0378(4) Uani 1 1 d . . . C16 C -0.02300(18) 0.6764(4) 0.40244(19) 0.0452(7) Uani 1 1 d . . . H16A H 0.0225 0.6917 0.4690 0.068 Uiso 1 1 calc R . . H16B H -0.0565 0.5778 0.3996 0.068 Uiso 1 1 calc R . . H16C H -0.0638 0.7683 0.3840 0.068 Uiso 1 1 calc R . . 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 Co1 0.02006(15) 0.02445(16) 0.02069(15) 0.00107(13) 0.00663(12) 0.00298(13) S1 0.0363(4) 0.0378(4) 0.0373(4) -0.0056(3) 0.0077(3) -0.0104(3) S2 0.0274(3) 0.0625(5) 0.0343(3) 0.0119(3) 0.0149(3) 0.0001(3) S3 0.0476(4) 0.0371(4) 0.0302(3) -0.0022(3) 0.0188(3) 0.0109(3) S4 0.0531(4) 0.0288(3) 0.0477(4) -0.0068(3) 0.0302(3) -0.0098(3) C1 0.0216(11) 0.0296(12) 0.0249(12) 0.0045(10) 0.0054(10) 0.0072(10) C2 0.0305(13) 0.0272(12) 0.0309(12) 0.0061(11) 0.0099(10) 0.0064(11) C3 0.0322(13) 0.0415(15) 0.0261(12) 0.0122(11) 0.0130(11) 0.0107(11) C4 0.0319(13) 0.0447(15) 0.0201(11) -0.0005(11) 0.0052(10) 0.0070(12) C5 0.0199(11) 0.0382(14) 0.0264(12) -0.0015(11) 0.0017(9) -0.0001(11) C6 0.0234(12) 0.0300(13) 0.0239(12) 0.0013(10) 0.0080(10) 0.0037(10) O6 0.0472(11) 0.0435(11) 0.0303(9) -0.0061(8) 0.0238(8) -0.0059(9) C7 0.0226(11) 0.0288(13) 0.0224(11) 0.0021(10) 0.0049(9) 0.0022(10) C8 0.0206(11) 0.0335(13) 0.0234(12) 0.0068(10) 0.0081(9) 0.0044(10) C9 0.0269(12) 0.0275(13) 0.0225(11) 0.0026(10) 0.0096(10) 0.0071(10) C10 0.0260(12) 0.0235(12) 0.0241(12) 0.0026(9) 0.0098(10) 0.0038(9) C11 0.0636(19) 0.0368(15) 0.0364(15) -0.0066(12) 0.0186(14) 0.0021(14) C12 0.0252(14) 0.109(3) 0.0566(19) 0.0218(19) 0.0116(14) -0.0004(17) C13 0.0615(19) 0.0424(17) 0.0577(18) 0.0083(15) 0.0299(16) 0.0224(15) C14 0.0529(18) 0.0460(17) 0.0592(19) -0.0049(14) 0.0361(15) -0.0137(14) C15 0.0228(12) 0.0316(13) 0.0274(13) 0.0070(11) 0.0073(10) 0.0090(10) O15 0.0452(11) 0.0369(10) 0.0409(10) -0.0046(8) 0.0235(9) 0.0020(8) O16 0.0337(9) 0.0464(11) 0.0373(10) -0.0031(8) 0.0187(8) -0.0062(8) C16 0.0452(16) 0.0589(19) 0.0394(15) 0.0008(14) 0.0254(13) -0.0081(14)