<i>trans</i>-Bis(isothiocyanato)bis(ethylenediamine)cobalt(III) Thiocyanate
Liu, Y.-H.; Fronczek, F. R.; Watkins, S. F.; Shaffer, G. W.; Musselman, R. L.; Acta Crystallographica Section C 51 (1995) 1992–1994; doi:10.1107/S010827019500518X

data_2003985
_publ_section_title
;
 <i>trans</i>-Bis(isothiocyanato)bis(ethylenediamine)cobalt(III)
 Thiocyanate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1992
_journal_page_last               1994
_journal_paper_doi               10.1107/S010827019500518X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Evaporation from H~2~O'
_chemical_formula_moiety         'C6 H12 Co1 N6 S2,C1 N1 S1'
_chemical_formula_sum            'C7 H16 Co N7 S3'
_chemical_formula_weight         353.38
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 101.292(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.8472(5)
_cell_length_b                   12.2385(6)
_cell_length_c                   23.5157(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    302
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     2779.1(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4410
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.66
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       'Irregular fragment'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.677
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3439
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~/[\s^2^(I) + (0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          3439
_reflns_number_total             4038
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1060.cif
_cod_data_source_block           bk1060a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~/[\s^2^(I) +
(0.02F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~/[\s^2^(I) + (0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2779.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H16 Co1 N7 S3'
_cod_database_code               2003985