#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003279.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_2003279 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 370 _journal_page_last 374 _publ_section_title ; fac-[Co(C~5~H~4~NOS)~3~].H~2~O.1/2CH~3~OH and fac-[Co(C~5~H~4~NOS)~3~].1/3CH~3~OH ; _chemical_formula_moiety 'C15 H12 Co1 N3 O3 S3,H2 O1,0.5(C1 H4 O)' _chemical_formula_sum 'C16 H16 Co1 N3 O5 S3' _chemical_formula_weight 471.44 _symmetry_space_group_name_H-M 'P -1' _cell_length_a 12.679(6) _cell_length_b 14.794(10) _cell_length_c 12.653(7) _cell_angle_alpha 114.16(5) _cell_angle_beta 117.54(4) _cell_angle_gamma 75.97(6) _cell_volume 1915.9 _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.63 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 9 _cell_measurement_theta_max 12 _exptl_absorpt_coefficient_mu 1.24 _cell_measurement_temperature 293 _exptl_crystal_description 'Cubes' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad ? _exptl_crystal_colour 'Black' _chemical_compound_source 'Crystallized from methanol' _diffrn_measurement_device 'MSC/Rigaku' _diffrn_measurement_method '\w-2\q' _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.901 _exptl_absorpt_correction_T_max 0.996 _diffrn_reflns_number 7088 _reflns_number_total 6944 _reflns_number_observed 2728 _reflns_observed_criterion I>2\s(I) _diffrn_reflns_av_R_equivalents 0.082 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 3 _diffrn_standards_interval_count 250 _diffrn_standards_interval_time ? _diffrn_standards_decay_% -0.8 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.062 _refine_ls_wR_factor_obs 0.064 _refine_ls_goodness_of_fit_obs 1.36 _refine_ls_number_reflns 2584 _refine_ls_number_parameters 487 _refine_ls_hydrogen_treatment 'noref' _refine_ls_weighting_scheme 'w=4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_shift/esd_max 0.42 _refine_diff_density_max 0.65 _refine_diff_density_min -0.52 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'Cromer & Waber (1974)' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Co(1) .4826(1) .7273(1) .3470(1) 2.61(4) Co(2) .1697(1) .7858(1) .7138(1) 2.74(4) S(1) .5732(3) .7724(2) .2659(3) 3.80(9) S(2) .3152(3) .7950(2) .9017(3) 3.54(8) S(3) .0415(3) .7515(2) .7621(3) 3.50(9) S(4) .1180(3) .9463(2) .7803(3) 3.43(9) S(5) .4449(3) .8838(2) .4484(3) 3.45(9) S(6) .6502(3) .7203(2) .5128(3) 3.64(9) O(W) .1568(9) .7169(8) .3644(9) 7.9(4) O(WW) .139(2) .606(2) .129(2) 14(1) O(1) .5089(6) .5907(5) .2463(6) 3.2(2) O(1M) -.089(2) .665(3) -.0221(2) 19(1) O(2) .2870(6) .8087(5) .6705(6) 3.2(2) C(2M) -.097(3) .736(3) .084(4) 15(2) O(3) .1984(6) .6444(5) .6393(6) 3.5(2) O(4) .0516(7) .7803(5) .5447(6) 3.9(2) O(5) .3275(6) .7341(5) .2097(6) 3.4(2) O(6) .4054(6) .6767(5) .4114(6) 3.6(2) N(11) .5769(7) .5755(6) .1848(7) 2.8(2) N(21) .3919(7) .8373(6) .7669(7) 2.5(2) N(31) .1438(8) .5842(6) .6491(7) 2.8(3) N(41) -.0180(8) .8649(6) .5381(7) 3.4(3) N(51) .2823(7) .8296(6) .2151(7) 2.9(2) N(61) .4782(8) .6535(6) .5174(7) 2.9(3) C(12) .6061(10) .4797(8) .1227(9) 3.4(3) C(13) .6724(10) .4593(9) .0594(10) 4.9(4) C(14) .7066(10) .5374(10) .0488(10) 6.1(5) C(15) .6796(10) .6345(9) .1121(10) 3.9(4) C(16) .6121(9) .6534(8) .1810(9) 3.6(3) C(22) .4200(9) .8334(7) .8815(9) 2.5(3) C(23) .5323(10) .8622(9) .9797(10) 4.2(4) C(24) .6064(10) .8965(10) .9544(10) 5.7(5) C(25) .5733(10) .9038(10) .8361(10) 5.6(4) C(26) .4633(10) .8735(9) .7440(10) 3.8(4) C(32) .0689(9) .6233(8) .7083(9) 2.8(3) C(33) .0138(10) .5586(9) .7190(10) 4.1(4) C(34) .0338(10) .4578(9) .6664(10) 4.5(4) C(35) .1095(10) .4221(8) .6047(10) 3.5(3) C(36) .1661(10) .4859(7) .6004(9) 2.9(3) C(42) .0041(9) .9469(8) .6362(9) 2.8(3) C(43) -.0691(10) 1.0359(9) .6189(10) 4.2(4) C(44) -.1576(10) 1.0294(9) .5034(10) 5.3(4) C(45) -.1831(10) .9396(9) .4043(10) 5.8(4) C(46) -.1105(10) .8557(9) .4215(10) 4.7(4) C(52) .3274(9) .9069(7) .3178(8) 2.4(3) C(53) .2771(9) 1.0025(8) .3161(10) 3.6(3) C(54) .1829(10) 1.0125(8) .2067(10) 4.0(3) C(55) .1401(10) .9280(9) .1014(10) 4.5(4) C(56) .1898(10) .8388(9) .1055(9) 3.7(4) C(62) .4234(10) .6129(8) .5580(10) 4.0(3) C(63) .4883(10) .5854(10) .6610(10) 5.8(4) C(64) .6051(10) .5931(10) .7167(10) 7.1(5) C(65) .6620(10) .6378(10) .6790(10) 6.4(5) C(66) .5965(10) .6672(8) .5734(9) 3.7(3) H(1) .5764 .4255 .1254 4.0 H(2) .6976 .3907 .0194 4.0 H(3) .7493 .5221 -.0043 4.0 H(4) .7091 .6903 .1119 4.0 H(7) .5567 .8601 1.0638 4.0 H(8) .6848 .9181 1.0218 4.0 H(9) .6276 .9298 .8194 4.0 H(10) .4374 .8788 .6602 4.0 H(12) -.0394 .5850 .7632 4.0 H(13) -.0045 .4103 .6717 4.0 H(14) .1233 .3501 .5645 4.0 H(15) .2238 .4615 .5615 4.0 H(17) -.0526 1.0996 .6885 4.0 H(18) -.2059 1.0897 .4945 4.0 H(19) -.2502 .9371 .3236 4.0 H(20) -.1256 .7928 .3503 4.0 H(22) .3061 1.0617 .3918 4.0 H(23) .1475 1.0770 .2030 4.0 H(24) .0716 .9335 .0246 4.0 H(25) .1662 .7787 .0310 4.0 H(26) .3368 .6062 .5149 4.0 H(27) .4512 .5548 .6914 4.0 H(28) .6528 .5694 .7868 4.0 H(29) .7484 .6470 .7279 4.0