A neutral cobalt(II) complex of a Schiff base ligand containing mixed O~2~S~2~N~2~ donors
Hoong-Kun Fun; S. Shanmuga Sundara Raj; Xu-Hui Zhu; Xiao-Feng Chen; Jing-Lin Zuo; Xiao-Zeng You; Acta Crystallographica Section C 55 (1999) 896–899; doi:10.1107/S0108270199001602

data_2008592
_publ_section_title
;
 A neutral cobalt(II) complex of a Schiff base ligand containing mixed
 O~2~S~2~N~2~ donors
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              896
_journal_page_last               899
_journal_paper_doi               10.1107/S0108270199001602
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Co (C32 H28 N4 O2 S4)]'
_chemical_formula_sum            'C32 H28 Co N4 O2 S4'
_chemical_formula_weight         687.75
_chemical_name_systematic
;
Bis(2'-formylphenyl)-1,4-dioxabutane  S-methylbenzyl dithiocarbazate
Cobalt(II)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5780(10)
_cell_length_b                   22.4280(10)
_cell_length_c                   19.4060(10)
_cell_measurement_reflns_used    6074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.22
_cell_measurement_theta_min      2.76
_cell_volume                     6417.3(7)
_computing_cell_refinement       'SAINT (Siemens, 1996a)'
_computing_data_collection       'SMART (Siemens, 1996b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1996b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Seimens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.066
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20537
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996a)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.133
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0228P)^2^+4.7561P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.109
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                3973
_reflns_number_total             7339
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1408.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0228P)^2^+4.7561P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0228P)^2^+4.7561P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6417.2(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008592