Tris(<i>N</i>-benzoyl-<i>N</i>',<i>N</i>'-diphenylthioureato-κ^2^<i>O</i>,<i>S</i>)cobalt(III)
Pérez, Hiram; Mascarenhas, Yvonne; Plutín, Ana María; Souza Corrêa, Rodrigo de; Duque, Julio; Acta Crystallographica Section E 64 (2008) m503–; doi:10.1107/S160053680800531X

data_2217790
_publ_section_title
Tris(<i>N</i>-benzoyl-<i>N</i>',<i>N</i>'-diphenylthioureato-\k^2^<i>O</i>,<i>S</i>)cobalt(III)
_journal_coeditor_code           HY2119
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m503
_journal_paper_doi               10.1107/S160053680800531X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C20 H15 N2 O S)3]'
_chemical_formula_moiety         'C60 H45 Co N6 O3 S3'
_chemical_formula_sum            'C60 H45 Co N6 O3 S3'
_chemical_formula_weight         1053.13
_chemical_name_systematic
;
Tris(N-benzoyl-N',N'-diphenylthioureato-\k^2^O,S)cobalt(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.371(2)
_cell_angle_beta                 97.652(5)
_cell_angle_gamma                112.212(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4600(10)
_cell_length_b                   13.591(5)
_cell_length_c                   20.515(5)
_cell_measurement_reflns_used    288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.91
_cell_volume                     2657.0(12)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Enraf--Nonius, 2000)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \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  0.057
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16799
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.6
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         9325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.1153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                7633
_reflns_number_total             9325
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2657.2(12)
_cod_database_code               2217790
_cod_database_fobs_code          2217790