data_2203282 loop_ _publ_author_name 'Yue Luo' 'Duan-Jun Xu' 'Zhi-Yong Wu' 'Jing-Yun Wu' 'Michael Y. Chiang' _publ_section_title ; Aqua(2,2'-diamino-4,4-bi-1,3-thiazole-\k^2^N,N')(oxydiacetato- \k^3^O,O',O'')cobalt(II) monohydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m270 _journal_page_last m272 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Co (C4 H4 O5) (C6 H6 N4 S2) (H2 O)], H2 O' _chemical_formula_moiety 'C10 H12 Co N4 O6 S2, H2 O' _chemical_formula_sum 'C10 H14 Co N4 O7 S2' _chemical_formula_weight 425.32 _chemical_melting_point ? _chemical_name_common ? _chemical_name_systematic ; Aqua(2,2'-diamino-4,4-bi-1,3-thiazole-\k^2^N,N')(oxydiacetato- \k^3^O,O',O'')cobalt(II) monohydrate ; _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 2/c' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 100.633(16) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.1393(16) _cell_length_b 22.855(2) _cell_length_c 8.6530(19) _cell_measurement_reflns_used 20 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 12.22 _cell_measurement_theta_min 9.54 _cell_volume 1582.1(5) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1985)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _diffrn_ambient_temperature 295(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 1.00 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measurement_device_type 'Rigaku AFC-7S' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.011 _diffrn_reflns_av_sigmaI/netI 0.015 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1669 _diffrn_reflns_theta_full 26.0 _diffrn_reflns_theta_max 26.0 _diffrn_reflns_theta_min 2.7 _diffrn_standards_decay_% 0.2 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.392 _exptl_absorpt_correction_T_max 0.66 _exptl_absorpt_correction_T_min 0.48 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.786 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 868 _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.48 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.27 _refine_diff_density_min -0.35 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 155 _refine_ls_number_reflns 1558 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.026 _refine_ls_R_factor_gt 0.022 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0288P)^2^+1.5071P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.058 _refine_ls_wR_factor_ref 0.060 _reflns_number_gt 1414 _reflns_number_total 1558 _reflns_threshold_expression I>2\s(I) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Co 0.5000 0.132657(13) 0.2500 0.02483(11) Uani d S 1 . . Co S1 0.80998(7) -0.01499(3) 0.07028(7) 0.05005(16) Uani d . 1 . . S O1 0.2925(6) 0.1546(2) 0.0860(5) 0.0352(9) Uani d P 0.50 . . O O2 0.0692(3) 0.21094(12) 0.0158(3) 0.0410(6) Uani d P 0.50 . . O O3 0.381(2) 0.2003(7) 0.352(2) 0.037(4) Uani d P 0.50 . . O O4 0.6589(5) 0.1535(2) 0.4579(5) 0.0319(9) Uani d P 0.50 . . O O5 0.7184(3) 0.20943(12) 0.6698(3) 0.0409(6) Uani d P 0.50 . . O O6 0.640(2) 0.2000(5) 0.131(2) 0.0200(13) Uani d P 0.50 . . O O1W 1.0000 0.13508(9) 0.7500 0.0522(5) Uani d S 1 . . O N2 0.8264(3) 0.10194(9) 0.0379(3) 0.0592(5) Uani d . 1 . . N N3 0.62451(18) 0.06227(6) 0.16776(16) 0.0299(3) Uani d . 1 . . N C2 0.7501(2) 0.05681(9) 0.0926(2) 0.0372(4) Uani d . 1 . . C C4 0.5702(2) 0.00758(7) 0.2083(2) 0.0311(4) Uani d . 1 . . C C5 0.6547(3) -0.03818(9) 0.1656(2) 0.0420(5) Uani d . 1 . . C H5 0.6321 -0.0771 0.1849 0.050 Uiso calc R 1 . . H C11 0.1972(4) 0.19572(15) 0.1092(4) 0.0291(7) Uani d P 0.50 . . C C12 0.2416(4) 0.23044(15) 0.2611(4) 0.0309(7) Uani d P 0.50 . . C C13 0.4667(4) 0.22895(15) 0.4932(4) 0.0314(7) Uani d P 0.50 . . C C14 0.6261(4) 0.19466(14) 0.5436(4) 0.0273(7) Uani d P 0.50 . . C H1 0.9365 0.1586 0.6843 0.050 Uiso d . 1 . . H H2A 0.7858 0.1367 0.0446 0.050 Uiso d . 1 . . H H2B 0.8903 0.0987 -0.0275 0.050 Uiso d . 1 . . H H12A 0.2825 0.2662 0.2476 0.050 Uiso d P 0.50 . . H H12B 0.1434 0.2363 0.3181 0.050 Uiso d P 0.50 . . H H13A 0.4811 0.2656 0.4564 0.050 Uiso d P 0.50 . . H H13B 0.4026 0.2307 0.5736 0.050 Uiso d P 0.50 . . H H6A 0.5815 0.2193 0.0544 0.050 Uiso d P 0.50 . . H H6B 0.7132 0.2177 0.1930 0.050 Uiso d P 0.50 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co 0.02576(18) 0.02146(17) 0.02661(18) 0.000 0.00311(12) 0.000 S1 0.0468(3) 0.0508(3) 0.0544(3) 0.0197(2) 0.0142(2) -0.0066(2) O1 0.039(3) 0.0347(17) 0.030(2) 0.0029(18) 0.0002(14) -0.0023(16) O2 0.0318(14) 0.0437(15) 0.0421(14) 0.0007(11) -0.0072(11) 0.0082(12) O3 0.032(6) 0.046(4) 0.035(5) 0.007(3) 0.009(3) -0.005(2) O4 0.033(2) 0.0280(15) 0.033(2) 0.0044(15) -0.0007(14) -0.0018(16) O5 0.0406(15) 0.0452(15) 0.0323(13) -0.0001(12) -0.0057(11) -0.0057(12) O6 0.016(3) 0.020(3) 0.023(3) -0.0044(16) 0.001(3) 0.0045(17) O1W 0.0474(12) 0.0418(12) 0.0655(14) 0.000 0.0056(11) 0.000 N2 0.0601(12) 0.0548(12) 0.0751(13) -0.0068(10) 0.0447(11) -0.0038(10) N3 0.0305(7) 0.0290(7) 0.0306(7) 0.0015(6) 0.0067(6) -0.0003(6) C2 0.0333(10) 0.0410(10) 0.0376(10) 0.0038(8) 0.0075(8) -0.0053(8) C4 0.0388(10) 0.0262(8) 0.0271(8) 0.0035(7) 0.0025(7) 0.0007(7) C5 0.0541(12) 0.0301(9) 0.0413(10) 0.0097(8) 0.0075(9) -0.0002(8) C11 0.0267(17) 0.0285(17) 0.0301(17) -0.0050(14) 0.0001(13) 0.0083(14) C12 0.0292(17) 0.0289(17) 0.0335(17) 0.0061(14) 0.0029(14) 0.0063(14) C13 0.0301(18) 0.0298(17) 0.0330(17) 0.0000(14) 0.0022(14) -0.0066(14) C14 0.0294(17) 0.0266(16) 0.0253(15) -0.0049(13) 0.0037(13) 0.0027(13) 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Co O4 . . 147.73(9) y O1 Co N3 . . 109.87(13) y O4 Co N3 . . 102.05(12) y O1 Co O3 . . 74.3(5) y O4 Co O3 . . 74.1(5) y N3 Co O3 . . 175.0(5) y O1 Co O6 . . 86.4(4) y O4 Co O6 . . 87.3(4) y N3 Co O6 . . 92.9(5) y O3 Co O6 . . 90.09(15) y C5 S1 C2 . . 89.51(9) ? C11 O1 Co . . 121.6(3) ? C12 O3 C13 . . 117.2(12) ? C12 O3 Co . . 119.9(11) ? C13 O3 Co . . 120.1(11) ? C14 O4 Co . . 121.3(3) ? Co O6 H6A . . 116.2 ? Co O6 H6B . . 113.1 ? H6A O6 H6B . . 118.6 ? C2 N2 H2A . . 118.5 ? C2 N2 H2B . . 123.9 ? H2A N2 H2B . . 114.7 ? C2 N3 C4 . . 110.58(15) ? C2 N3 Co . . 135.23(13) ? C4 N3 Co . . 114.07(11) ? N3 C2 N2 . . 123.86(18) ? N3 C2 S1 . . 113.92(15) ? N2 C2 S1 . . 122.21(15) ? C5 C4 N3 . . 115.34(17) ? C4 C5 S1 . . 110.64(15) ? C4 C5 H5 . . 124.7 ? S1 C5 H5 . . 124.7 ? O2 C11 O1 . . 124.9(4) ? O2 C11 C12 . . 116.9(3) ? O1 C11 C12 . . 118.2(3) ? O3 C12 C11 . . 105.3(8) ? O3 C12 H12A . . 103.5 ? C11 C12 H12A . . 113.4 ? O3 C12 H12B . . 114.0 ? C11 C12 H12B . . 113.8 ? H12A C12 H12B . . 106.6 ? O3 C13 C14 . . 105.3(8) ? O3 C13 H13A . . 101.2 ? C14 C13 H13A . . 114.7 ? O3 C13 H13B . . 113.3 ? C14 C13 H13B . . 111.8 ? H13A C13 H13B . . 110.1 ? O5 C14 O4 . . 123.9(4) ? O5 C14 C13 . . 117.2(3) ? O4 C14 C13 . . 118.9(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co O1 . 2.057(5) y Co O4 . 2.068(5) y Co N3 . 2.0946(15) y Co O3 . 2.105(19) y Co O6 . 2.274(18) y S1 C5 . 1.716(2) ? S1 C2 . 1.733(2) ? O1 C11 . 1.258(6) ? O2 C11 . 1.244(4) ? O3 C12 . 1.434(17) ? O3 C13 . 1.443(17) ? O4 C14 . 1.256(6) ? O5 C14 . 1.252(4) ? O6 H6A . 0.860 ? O6 H6B . 0.830 ? O1W H1 . 0.878 ? N2 C2 . 1.335(3) ? N2 H2A . 0.866 ? N2 H2B . 0.839 ? N3 C2 . 1.315(2) ? N3 C4 . 1.392(2) ? C4 C5 . 1.341(3) ? C5 H5 . 0.930 ? C11 C12 . 1.521(5) ? C12 H12A . 0.898 ? C12 H12B . 1.023 ? C13 C14 . 1.510(5) ? C13 H13A . 0.912 ? C13 H13B . 0.944 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1W H1 O5 . 0.88 2.11 2.835(3) 140 y O1W H1 O2 2_655 0.88 2.10 2.852(3) 144 y N2 H2A O6 . 0.87 2.09 2.903(14) 155 y N2 H2A O3 2_655 0.87 2.28 3.067(16) 151 y N2 H2B O1W 1_554 0.84 2.41 3.174(3) 151 y