#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100839.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_1100839 _chemical_formula_sum 'C35 H27 Co O2 S4' _chemical_formula_weight 666.74 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3437(6) _cell_length_b 10.4068(6) _cell_length_c 14.8969(9) _cell_angle_alpha 93.5300(10) _cell_angle_beta 93.9120(10) _cell_angle_gamma 102.0420(10) _cell_volume 1559.90(16) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 6753 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 28.22 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.420 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 0.849 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7788 _exptl_absorpt_correction_T_max 0.8832 _exptl_absorpt_process_details 'Blessing, Acta Cryst. (1995) A51 33-38.' _diffrn_ambient_temperature 296(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 16316 _diffrn_reflns_av_R_equivalents 0.0216 _diffrn_reflns_av_sigmaI/netI 0.0313 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 28.28 _reflns_number_total 7629 _reflns_number_gt 6124 _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^)+(0.0557P)^2^+0.2878P] 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 7629 _refine_ls_number_parameters 380 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0499 _refine_ls_R_factor_gt 0.0381 _refine_ls_wR_factor_ref 0.1046 _refine_ls_wR_factor_gt 0.0972 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.001 _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 S1 S 0.10465(5) 0.07202(5) 0.77770(4) 0.06182(15) Uani 1 1 d . . . Co1 Co 0.40046(2) 0.23139(2) 0.851459(16) 0.04229(8) Uani 1 1 d . . . S2 S 0.40079(6) 0.19908(6) 0.63217(4) 0.06269(15) Uani 1 1 d . . . S3 S 0.49507(5) 0.52664(5) 0.78883(4) 0.05730(14) Uani 1 1 d . . . S4 S 0.19994(6) 0.39685(6) 0.93541(4) 0.06094(15) Uani 1 1 d . . . O1 O 0.2895(2) 0.1519(2) 1.09060(12) 0.0836(5) Uani 1 1 d . . . O2 O 0.23317(16) -0.02770(17) 0.99450(11) 0.0670(4) Uani 1 1 d . . . C1 C 0.22882(17) 0.21343(18) 0.78230(13) 0.0434(4) Uani 1 1 d . . . C2 C 0.33904(18) 0.26011(18) 0.72821(12) 0.0434(4) Uani 1 1 d . . . C3 C 0.37439(18) 0.38264(17) 0.78617(13) 0.0444(4) Uani 1 1 d . . . C4 C 0.26394(18) 0.33612(18) 0.84017(12) 0.0436(4) Uani 1 1 d . . . C11 C 0.41334(19) 0.13203(19) 0.96492(13) 0.0478(4) Uani 1 1 d . . . C12 C 0.4473(2) 0.0593(2) 0.88978(14) 0.0516(5) Uani 1 1 d . . . H12 H 0.4044 -0.0253 0.8671 0.062 Uiso 1 1 calc R . . C13 C 0.5583(2) 0.1388(3) 0.85568(17) 0.0649(6) Uani 1 1 d . . . H13 H 0.6017 0.1155 0.8065 0.078 Uiso 1 1 calc R . . C14 C 0.5918(2) 0.2594(3) 0.90897(18) 0.0688(7) Uani 1 1 d . . . H14 H 0.6612 0.3293 0.9008 0.083 Uiso 1 1 calc R . . C15 C 0.5033(2) 0.2566(2) 0.97657(15) 0.0595(5) Uani 1 1 d . . . H15 H 0.5034 0.3238 1.0208 0.071 Uiso 1 1 calc R . . C16 C 0.3059(2) 0.0894(2) 1.02364(14) 0.0550(5) Uani 1 1 d . . . C17 C 0.1287(3) -0.0813(3) 1.0498(2) 0.0911(9) Uani 1 1 d . . . H17A H 0.1669 -0.1032 1.1059 0.137 Uiso 1 1 calc R . . H17B H 0.0734 -0.1591 1.0188 0.137 Uiso 1 1 calc R . . H17C H 0.0762 -0.0171 1.0616 0.137 Uiso 1 1 calc R . . C21 C -0.03057(19) 0.1176(2) 0.71805(14) 0.0553(5) Uani 1 1 d . . . C22 C -0.0362(3) 0.2437(3) 0.7025(2) 0.0830(8) Uani 1 1 d . . . H22 H 0.0344 0.3128 0.7229 0.100 Uiso 1 1 calc R . . C23 C -0.1480(4) 0.2684(4) 0.6560(3) 0.1155(13) Uani 1 1 d . . . H23 H -0.1527 0.3547 0.6459 0.139 Uiso 1 1 calc R . . C24 C -0.2505(3) 0.1683(6) 0.6252(2) 0.1256(18) Uani 1 1 d . . . H24 H -0.3248 0.1855 0.5935 0.151 Uiso 1 1 calc R . . C25 C -0.2440(3) 0.0443(6) 0.6409(3) 0.1331(18) Uani 1 1 d . . . H25 H -0.3141 -0.0245 0.6195 0.160 Uiso 1 1 calc R . . C26 C -0.1365(3) 0.0178(4) 0.6874(2) 0.0958(10) Uani 1 1 d . . . H26 H -0.1344 -0.0687 0.6986 0.115 Uiso 1 1 calc R . . C31 C 0.3038(2) 0.2526(2) 0.54480(14) 0.0594(5) Uani 1 1 d . . . C32 C 0.3652(3) 0.3369(3) 0.48559(19) 0.0852(8) Uani 1 1 d . . . H32 H 0.4569 0.3658 0.4909 0.102 Uiso 1 1 calc R . . C33 C 0.2874(6) 0.3783(4) 0.4173(2) 0.1178(14) Uani 1 1 d . . . H33 H 0.3276 0.4337 0.3758 0.141 Uiso 1 1 calc R . . C34 C 0.1553(5) 0.3385(5) 0.4114(2) 0.1282(17) Uani 1 1 d . . . H34 H 0.1045 0.3688 0.3668 0.154 Uiso 1 1 calc R . . C35 C 0.0955(4) 0.2564(5) 0.4681(3) 0.1292(16) Uani 1 1 d . . . H35 H 0.0035 0.2301 0.4630 0.155 Uiso 1 1 calc R . . C36 C 0.1694(3) 0.2099(4) 0.5349(2) 0.0946(9) Uani 1 1 d . . . H36 H 0.1275 0.1497 0.5729 0.114 Uiso 1 1 calc R . . C41 C 0.4157(2) 0.62553(19) 0.72001(13) 0.0502(4) Uani 1 1 d . . . C42 C 0.4686(3) 0.7590(2) 0.72910(17) 0.0661(6) Uani 1 1 d . . . H42 H 0.5427 0.7931 0.7690 0.079 Uiso 1 1 calc R . . C43 C 0.4102(3) 0.8420(2) 0.6782(2) 0.0805(8) Uani 1 1 d . . . H43 H 0.4453 0.9322 0.6844 0.097 Uiso 1 1 calc R . . C44 C 0.3021(3) 0.7931(3) 0.6191(2) 0.0843(8) Uani 1 1 d . . . H44 H 0.2637 0.8496 0.5853 0.101 Uiso 1 1 calc R . . C45 C 0.2503(3) 0.6603(3) 0.60991(19) 0.0805(8) Uani 1 1 d . . . H45 H 0.1767 0.6265 0.5695 0.097 Uiso 1 1 calc R . . C46 C 0.3070(2) 0.5760(2) 0.66030(16) 0.0649(6) Uani 1 1 d . . . H46 H 0.2715 0.4858 0.6538 0.078 Uiso 1 1 calc R . . C51 C 0.1068(2) 0.5071(2) 0.88898(13) 0.0510(4) Uani 1 1 d . . . C52 C -0.0293(2) 0.4722(3) 0.87934(19) 0.0719(7) Uani 1 1 d . . . H52 H -0.0729 0.3888 0.8925 0.086 Uiso 1 1 calc R . . C53 C -0.1008(3) 0.5622(3) 0.8499(2) 0.0841(8) Uani 1 1 d . . . H53 H -0.1930 0.5398 0.8443 0.101 Uiso 1 1 calc R . . C54 C -0.0370(3) 0.6827(3) 0.82926(18) 0.0809(8) Uani 1 1 d . . . H54 H -0.0858 0.7426 0.8092 0.097 Uiso 1 1 calc R . . C55 C 0.0973(3) 0.7168(3) 0.8377(2) 0.0857(8) Uani 1 1 d . . . H55 H 0.1401 0.7992 0.8222 0.103 Uiso 1 1 calc R . . C56 C 0.1706(3) 0.6303(2) 0.86880(18) 0.0685(6) Uani 1 1 d . . . H56 H 0.2627 0.6549 0.8762 0.082 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 S1 0.0521(3) 0.0467(3) 0.0858(4) 0.0241(3) -0.0004(3) 0.0051(2) Co1 0.03786(13) 0.04575(14) 0.04683(15) 0.01650(10) -0.00077(10) 0.01470(10) S2 0.0661(3) 0.0792(4) 0.0553(3) 0.0126(3) 0.0096(2) 0.0406(3) S3 0.0469(3) 0.0516(3) 0.0708(3) 0.0232(2) -0.0085(2) 0.0036(2) S4 0.0728(4) 0.0735(3) 0.0484(3) 0.0154(2) 0.0089(2) 0.0385(3) O1 0.0965(14) 0.1033(14) 0.0590(10) 0.0049(10) 0.0167(9) 0.0366(11) O2 0.0672(10) 0.0748(10) 0.0609(9) 0.0229(8) 0.0119(7) 0.0121(8) C1 0.0377(8) 0.0456(9) 0.0498(10) 0.0162(7) -0.0016(7) 0.0133(7) C2 0.0419(9) 0.0482(9) 0.0447(9) 0.0157(8) 0.0015(7) 0.0173(7) C3 0.0414(9) 0.0427(9) 0.0513(10) 0.0169(8) -0.0003(7) 0.0116(7) C4 0.0429(9) 0.0456(9) 0.0468(9) 0.0133(8) 0.0006(7) 0.0175(7) C11 0.0509(10) 0.0529(10) 0.0438(9) 0.0148(8) -0.0056(8) 0.0204(8) C12 0.0543(11) 0.0536(11) 0.0544(11) 0.0166(9) 0.0003(9) 0.0268(9) C13 0.0500(11) 0.0904(17) 0.0671(14) 0.0294(12) 0.0076(10) 0.0365(11) C14 0.0430(11) 0.0766(15) 0.0861(17) 0.0299(13) -0.0117(11) 0.0098(10) C15 0.0565(12) 0.0622(12) 0.0589(12) 0.0084(10) -0.0169(10) 0.0166(10) C16 0.0596(12) 0.0673(13) 0.0452(11) 0.0186(9) 0.0005(9) 0.0270(10) C17 0.0677(16) 0.121(2) 0.090(2) 0.0527(18) 0.0198(14) 0.0156(16) C21 0.0392(10) 0.0727(13) 0.0523(11) 0.0032(10) 0.0037(8) 0.0084(9) C22 0.0655(15) 0.0855(18) 0.100(2) 0.0029(15) -0.0223(14) 0.0315(13) C23 0.097(2) 0.154(3) 0.111(3) 0.004(2) -0.022(2) 0.074(3) C24 0.0529(17) 0.254(6) 0.076(2) -0.005(3) -0.0094(15) 0.057(3) C25 0.0545(18) 0.217(5) 0.103(3) -0.013(3) -0.0185(18) -0.013(3) C26 0.0702(17) 0.107(2) 0.091(2) 0.0018(17) -0.0075(15) -0.0184(16) C31 0.0702(14) 0.0735(14) 0.0431(10) 0.0086(10) 0.0087(9) 0.0325(11) C32 0.109(2) 0.0881(19) 0.0676(16) 0.0242(14) 0.0246(15) 0.0314(17) C33 0.190(4) 0.123(3) 0.0662(19) 0.0430(19) 0.039(2) 0.073(3) C34 0.171(4) 0.190(4) 0.0540(17) 0.012(2) -0.003(2) 0.111(4) C35 0.095(2) 0.225(5) 0.081(2) 0.019(3) -0.0123(19) 0.070(3) C36 0.0727(18) 0.147(3) 0.0695(17) 0.0232(18) 0.0039(14) 0.0312(18) C41 0.0564(11) 0.0473(10) 0.0492(10) 0.0151(8) 0.0022(8) 0.0133(8) C42 0.0768(15) 0.0471(11) 0.0700(14) 0.0128(10) -0.0046(12) 0.0044(10) C43 0.110(2) 0.0440(11) 0.0880(18) 0.0191(12) -0.0016(16) 0.0167(13) C44 0.114(2) 0.0663(15) 0.0807(18) 0.0224(13) -0.0099(16) 0.0391(15) C45 0.0936(19) 0.0694(15) 0.0784(17) 0.0111(13) -0.0267(14) 0.0269(14) C46 0.0748(15) 0.0457(11) 0.0722(14) 0.0096(10) -0.0150(12) 0.0138(10) C51 0.0570(11) 0.0581(11) 0.0451(10) 0.0076(8) 0.0071(8) 0.0269(9) C52 0.0547(13) 0.0800(16) 0.0872(17) 0.0269(13) 0.0168(12) 0.0194(11) C53 0.0565(14) 0.119(2) 0.0885(19) 0.0235(17) 0.0103(13) 0.0406(15) C54 0.103(2) 0.0914(19) 0.0676(15) 0.0119(14) 0.0052(14) 0.0643(18) C55 0.103(2) 0.0570(14) 0.102(2) 0.0156(14) 0.0009(17) 0.0286(14) C56 0.0657(14) 0.0570(12) 0.0832(16) 0.0058(11) -0.0014(12) 0.0166(11) _cod_database_code 1100839