#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003280.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_2003280 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _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 S3,0.3(C1 H4 O1)' _chemical_formula_sum 'C16 H13 Co N3 O4 S3' _[local]_cod_chemical_formula_sum_orig 'C16 H13 Co1 N3 O4 S3' _chemical_formula_weight 448.08 _cell_length_a 21.997(11) _cell_length_b 9.094(5) _cell_length_c 27.594(9) _cell_angle_alpha 90 _cell_angle_beta 95.87(4) _cell_angle_gamma 90 _cell_volume 5490.8 _cell_formula_units_Z 12 _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 296(1) _exptl_crystal_description 'cubes' _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.24 _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 0.810 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 10629 _reflns_number_total 10614 _reflns_number_observed 5535 _reflns_observed_criterion I>3\s(I) _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_standards_number 3 _diffrn_standards_interval_count 250 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.4 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.052 _refine_ls_wR_factor_obs 0.062 _refine_ls_goodness_of_fit_obs 1.38 _refine_ls_number_reflns 5523 _refine_ls_number_parameters 694 _refine_ls_hydrogen_treatment 'noref' _refine_ls_weighting_scheme 'w = 1/[\s^2^(F~o~^2^) + (0.010F~o~)^2^ +1]' _refine_ls_shift/esd_max 0.03 _refine_diff_density_max 0.44 _refine_diff_density_min -0.57 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'Cromer & Waber 1974' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Co(1) .78735(5) .0729(1) .63754(4) 2.46(2) Co(2) 1.05291(5) -.1179(1) .88477(4) 2.98(2) Co(3) .41979(5) .2285(1) .86907(4) 2.71(2) S(11) .8056(1) .2775(3) .67997(8) 3.24(5) S(12) .7584(1) -.0458(3) .70088(8) 3.10(5) S(13) .6926(1) .1468(3) .61818(9) 3.34(5) S(21) .9554(1) -.1681(3) .8836(1) 4.06(6) S(22) 1.0486(1) .0185(3) .95033(9) 3.61(5) S(23) 1.0758(1) -.3205(3) .92733(9) 4.40(6) S(31) .4332(1) .1482(3) .94483(9) 3.80(5) S(32) .3570(1) .0442(3) .84933(9) 3.65(5) S(33) .3430(1) .3726(3) .88365(8) 3.70(5) O(11) .8219(3) .1739(6) .5832(2) 3.1(1) O(12) .8689(2) -.0098(6) .6537(2) 3.2(1) O(13) .7676(3) -.0934(6) .5941(2) 3.4(1) O(21) 1.0303(3) .0432(7) .8406(2) 3.8(1) O(22) 1.1382(3) -.0536(7) .8845(2) 3.9(1) O(23) 1.0640(3) -.2314(7) .8266(2) 3.7(1) O(31) .4823(3) .3745(6) .8877(2) 3.1(1) O(32) .4850(3) .1078(6) .8495(2) 3.3(1) O(33) .4124(3) .3108(6) .8037(2) 3.0(1) N(11) .8331(3) .3184(7) .5901(2) 2.7(1) N(12) .8752(3) -.1051(7) .6917(2) 2.6(1) N(13) .7076(3) -.1204(8) .5846(2) 3.5(2) N(21) .9705(3) .0721(8) .8327(3) 3.5(2) N(22) 1.1596(3) .0364(9) .9218(3) 3.7(2) N(23) 1.0807(3) -.3737(8) .8331(3) 3.3(2) N(31) .5124(3) .3601(7) .9325(2) 2.8(1) N(32) .4716(3) -.0359(7) .8427(3) 3.0(2) N(33) .3610(3) .3877(8) .7904(2) 2.9(2) C(111) .8235(4) .3851(9) .6326(3) 2.8(2) C(112) .8323(4) .5378(10) .6354(4) 3.9(2) C(113) .8525(5) .6119(10) .5969(4) 4.7(8) C(114) .8643(5) .5375(10) .5550(4) 4.9(3) C(115) .8539(4) .3904(10) .5521(3) 4.2(2) C(121) .8271(4) -.1356(9) .7170(3) 2.4(2) C(122) .8368(4) -.2376(10) .7550(3) 3.2(2) C(123) .8928(4) -.3005(10) .7660(3) 3.9(2) C(124) .9399(4) -.2624(10) .7402(3) 4.3(2) C(125) .9311(4) -.1665(10) .7021(3) 3.4(2) C(131) .6648(4) -.0146(10) .5918(3) 3.3(2) C(132) .6036(4) -.0502(10) .5797(4) 4.6(2) C(133) .5875(5) -.1832(10) .5609(4) 6.0(3) C(134) .6325(5) -.2867(10) .5541(4) 5.4(3) C(135) .6913(5) -.2563(10) .5660(4) 4.5(2) C(211) .9280(4) -.0177(10) .8499(3) 3.5(2) C(212) .8672(5) .0176(10) .8398(4) 4.6(2) C(213) .8503(5) .1386(10) .8130(4) 6.3(3) C(214) .8945(5) .2289(10) .7970(4) 6.0(3) C(215) .9535(5) .1951(10) .8066(4) 5.0(3) C(221) 1.1230(4) .0808(10) .9560(3) 3.3(2) C(222) 1.1495(5) .1740(10) .9921(3) 4.5(2) C(223) 1.2076(6) .2171(10) .9935(4) 6.7(3) C(224) 1.2427(5) .1748(10) .9587(4) 6.5(3) C(225) 1.2185(4) .0826(10) .9231(3) 5.2(3) C(231) 1.0859(4) -.4329(10) .8784(3) 3.7(2) C(232) 1.1023(5) -.5819(10) .8823(4) 5.1(3) C(233) 1.1115(6) -.6614(10) .8415(4) 5.9(3) C(234) 1.1072(5) -.5943(10) .7966(4) 5.2(3) C(235) 1.0909(5) -.4509(10) .7926(4) 4.3(2) C(311) .4939(4) .2619(10) .9646(3) 3.2(2) C(312) .5246(5) .2603(10) 1.0110(3) 4.3(2) C(313) .5734(5) .3490(10) 1.0241(3) 4.7(3) C(314) .5920(4) .4457(10) .9897(4) 4.3(2) C(315) .5612(4) .4483(10) .9443(3) 3.6(2) C(321) .5194(4) -.1257(10) .8363(4) 4.0(2) C(322) .5092(5) -.2724(10) .8299(4) 5.3(3) C(323) .4508(5) -.3273(10) .8305(4) 5.2(3) C(324) .4037(5) -.2354(10) .8363(4) 4.5(2) C(325) .4129(4) -.0852(10) .8421(3) 3.1(2) C(331) .3229(4) .4249(10) .8243(3) 3.1(2) C(332) .2719(4) .5092(10) .8083(4) 4.4(2) C(333) .2614(5) .5508(10) .7609(4) 5.8(3) C(334) .3008(5) .5101(10) .7277(4) 5.6(3) C(335) .3514(4) .4297(10) .7434(3) 4.0(2) O(M) 1.2312(5) -0.2829(10) .8951(4) 12.4(3) C(M) 1.2496(9) -.3262(3) .9458(7) 16.2(7) H(1) .8243 .5899 .6639 3.6 H(2) .8583 .7155 .5987 3.6 H(3) .8797 .5883 .5287 3.6 H(4) .8611 .3380 .5234 3.6 H(6) .8041 -.2633 .7733 3.1 H(7) .8989 -.3707 .7917 3.1 H(8) .9795 -.3029 .7489 3.1 H(9) .9636 -.1432 .6833 3.1 H(11) .5728 .0201 .5847 4.3 H(12) .5457 -.2060 .5523 4.3 H(13) .6208 -.3809 .5414 4.3 H(14) .7218 -.3269 .5593 4.3 H(16) .8369 -.0431 .8517 4.5 H(17) .8082 .1612 .8053 4.5 H(18) .8827 .3155 .7790 4.5 H(19) .9838 .2572 .7952 4.5 H(21) 1.1254 .2079 1.0165 4.3 H(22) 1.2241 .2789 1.0194 4.3 H(23) 1.2835 .2091 .9591 4.3 H(24) 1.2429 .0499 .8986 4.3 H(26) 1.1065 -.6282 .9134 4.8 H(27) 1.1210 -.7631 .8442 4.8 H(28) 1.1158 -.6484 .7686 4.8 H(29) 1.0867 -.4045 .7616 4.8 H(31) .5112 .1948 1.0346 4.1 H(32) .5943 .3449 1.0559 4.1 H(33) .6258 .5097 .9975 4.1 H(34) .5744 .5133 .9204 4.1 H(36) .3636 -.2746 .8363 4.0 H(37) .4437 -.4299 .8267 4.0 H(38) .5423 -.3366 .8250 4.0 H(39) .5595 -.0870 .8363 4.0 H(41) .2441 .5382 .8308 4.0 H(42) .2264 .6087 .7506 4.0 H(43) .2928 .5376 .6944 4.0 H(44) .3799 .4035 .7211 4.0 _cod_database_code 2003280