<i>fac</i>-[Co(C~5~H~4~NOS)~3~].H~2~O. 1/2CH~3~OH and <i>fac</i>-[Co(C~5~H~4~NOS)~3~]. 1/3CH~3~OH
Xu, Y.-J.; Kang, B.-S.; Chen, X.-T.; Huang, L.-R.; Acta Crystallographica Section C 51 (1995) 370–374; doi:10.1107/S0108270194006207

data_2003280
_publ_section_title
;
 <i>fac</i>-[Co(C~5~H~4~NOS)~3~].H~2~O. 1/2CH~3~OH and
 <i>fac</i>-[Co(C~5~H~4~NOS)~3~]. 1/3CH~3~OH
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              370
_journal_page_last               374
_journal_paper_doi               10.1107/S0108270194006207
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Crystallized from methanol'
_chemical_formula_moiety         'C15 H12 Co1 N3 O3 S3,0.3(C1 H4 O1)'
_chemical_formula_sum            'C16 H13 Co N3 O4 S3'
_chemical_formula_weight         448.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber 1974'
_cell_angle_alpha                90
_cell_angle_beta                 95.87(4)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   21.997(11)
_cell_length_b                   9.094(5)
_cell_length_c                   27.594(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     5491(4)
_diffrn_measurement_device       MSC/Rigaku
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10629
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_description       cubes
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     694
_refine_ls_number_reflns         5523
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + (0.010F~o~)^2^ +1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          5535
_reflns_number_total             10614
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1088.cif
_cod_data_source_block           mu1088_structure_2_of_2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
(0.010F~o~)^2^ +1]' 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~^2^) + (0.010F~o~)^2^ +1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5490.8
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H13 Co1 N3 O4 S3'
_cod_database_code               2003280