Bis[3-hydroxy-4-methyl-2(3<i>H</i>)-thiazolethiolato-<i>S</i>^2^,<i>O</i>]bis(methanol-<i>O</i>)cobalt(II)
Bond, Andrew D.; Jones, William; Acta Crystallographica Section E 57 (2001) m140–m142; doi:10.1107/S1600536801003737

data_2200251
_publ_section_title
Bis[3-hydroxy-4-methyl-2(3<i>H</i>)-thiazolethiolato-<i>S</i>^2^,<i>O</i>]bis(methanol-<i>O</i>)cobalt(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m140
_journal_page_last               m142
_journal_paper_doi               10.1107/S1600536801003737
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (C4 H4 N O S2)2 (C H4 O)2]'
_chemical_formula_moiety         'C10 H16 Co N2 O4 S4'
_chemical_formula_sum            'C10 H16 Co N2 O4 S4'
_chemical_formula_weight         415.42
_chemical_name_common            Co(MTT)2(MeOH)2
_chemical_name_systematic
;
Bis[3-hydroxy-4-methylthiazole-2(3H)-thiolato-S^2^,O]bis(methanol-O)-
cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.349(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0414(4)
_cell_length_b                   18.878(2)
_cell_length_c                   8.6814(11)
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.9
_cell_volume                     815.25(15)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_av_sigmaI/netI    .0572
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2478
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         4.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.58
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             426
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .02
_refine_diff_density_max         .31
_refine_diff_density_min         -.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .017
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0359P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .078
_reflns_number_gt                1087
_reflns_number_total             1424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6012.cif
_cod_data_source_block           I
_cod_original_cell_volume        815.23(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200251
_cod_database_fobs_code          2200251