Tris(4,6-dimethylpyrimidine-2-thiolato-<i>N</i>,<i>S</i>)cobalt(III) monohydrate: a complex with three stable four-membered <i>N</i>,<i>S</i>-chelate rings
Seth, S.; Acta Crystallographica Section C 50 (1994) 1196–1199; doi:10.1107/S010827019301159X

data_2009978
_publ_section_title
;
 Tris(4,6-dimethylpyrimidine-2-thiolato-<i>N</i>,<i>S</i>)cobalt(III)
 monohydrate: a complex with three stable four-membered
 <i>N</i>,<i>S</i>-chelate rings
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1196
_journal_page_last               1199
_journal_paper_doi               10.1107/S010827019301159X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H23 Co N6 O S3'
_chemical_formula_weight         494.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 93.530(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.014(2)
_cell_length_b                   16.840(3)
_cell_length_c                   8.5010(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      11.2
_cell_volume                     1145.1(4)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2453
_diffrn_reflns_theta_max         29
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      1.45
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       'x = 0.094(4)'
_refine_ls_extinction_method     "F' = F(1-xF^2^/sin\q)"
_refine_ls_goodness_of_fit_obs   1.365
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2015
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.21
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0015F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          2015
_reflns_number_total             2083
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu0310.cif
_cod_data_source_block           mu0310_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.0015F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+0.0015F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H23 Co1 N6 O1 S3'
_cod_database_code               2009978