Tris[<i>N</i>-(2-furoyl)-<i>N</i>,<i>N</i>'-diphenylthioureato-κ^2^<i>O</i>,<i>S</i>]cobalt(III)
Pérez, Hiram; Corrêa, Rodrigo S.; Plutín, Ana María; O'Reilly, Beatriz; Duque, Julio; Acta Crystallographica Section E 64 (2008) m733–m734; doi:10.1107/S1600536808011598

data_2218164
_publ_section_title
Tris[<i>N</i>-(2-furoyl)-<i>N</i>,<i>N</i>'-diphenylthioureato-\k^2^<i>O</i>,<i>S</i>]cobalt(III)
_journal_coeditor_code           HY2130
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m733
_journal_page_last               m734
_journal_paper_doi               10.1107/S1600536808011598
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C18 H13 N2 O2 S)3]'
_chemical_formula_moiety         'C54 H39 Co N6 O6 S3'
_chemical_formula_sum            'C54 H39 Co N6 O6 S3'
_chemical_formula_weight         1023.05
_chemical_name_systematic
;
Tris[N-(2-furoyl)-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                79.357(7)
_cell_angle_beta                 83.477(8)
_cell_angle_gamma                71.152(8)
_cell_formula_units_Z            2
_cell_length_a                   10.0236(11)
_cell_length_b                   13.1438(16)
_cell_length_c                   19.388(3)
_cell_measurement_reflns_used    8767
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.91
_cell_volume                     2371.8(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13609
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9547
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.527
_refine_ls_extinction_coef       0.0076(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.069P)^2^+0.4724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                4680
_reflns_number_total             8289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2130.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_database_code               2218164
_cod_database_fobs_code          2218164