Tris(3,5-dimethyl-1<i>H</i>-pyrazole-1-thiocarboxamidato-κ^2^<i>N</i>^2^,<i>N</i>)cobalt(III)
Jaćimović, Željko K.; Tomić, Zoran D.; Gerald Giester; Leovac, Vukadin M; Acta Crystallographica Section C 59 (2003) m381–m383; doi:10.1107/S0108270103016755

data_2013534
_publ_section_title
Tris(3,5-dimethyl-1<i>H</i>-pyrazole-1-thiocarboxamidato-\k^2^<i>N</i>^2^,<i>N</i>)cobalt(III)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m381
_journal_page_last               m383
_journal_paper_doi               10.1107/S0108270103016755
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co (C6 H8 N3 S)3]'
_chemical_formula_moiety         'C18 H24 Co1 N9 S3'
_chemical_formula_sum            'C18 H24 Co N9 S3'
_chemical_formula_weight         521.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.750(2)
_cell_length_b                   18.390(4)
_cell_length_c                   30.485(6)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      3.87
_cell_volume                     4903.8(18)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1971), PLUTON (Spek, 1991), PLATON (Spek, 2003; Farrugia,
2000), ORTEP-3 (Farrugia, 1997) and MERCURY (Bruno et al., 2002)
;
_computing_publication_material
'SHELXL97, PARST (Nardelli, 1983, 1995) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_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  0.024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            16028
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.98
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0693P)^2^+3.7975P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                6904
_reflns_number_total             9487
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1141.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H24 Co1 N9 S3'
_cod_database_code               2013534
_cod_database_fobs_code          2013534