Tris(pyrrolidine-1-carbodithioato-κ^2^<i>S</i>,<i>S</i>')cobalt(III) chloroform disolvate
Kropidłowska, Anna; Janczak, Jan; Gołaszewska, Jolanta; Becker, Barbara; Acta Crystallographica Section E 63 (2007) m1391–m1392; doi:10.1107/S1600536807017965

data_2213138
_publ_section_title
;
 Tris(pyrrolidine-1-carbodithioato-\k^2^<i>S</i>,<i>S</i>')cobalt(III)
 chloroform disolvate
;
_journal_coeditor_code           BI2180
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1391
_journal_page_last               m1392
_journal_paper_doi               10.1107/S1600536807017965
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C5 H8 N1 S2)3], 2C H Cl3'
_chemical_formula_moiety         'C15 H24 Co N3 S6, 2(C H Cl3)'
_chemical_formula_sum            'C17 H26 Cl6 Co N3 S6'
_chemical_formula_weight         736.40
_chemical_name_systematic
;
Tris(pyrrolidine-1-carbodithioato-\k^2^<i>S</i>,<i>S</i>')cobalt(III)
chloroform disolvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.879(2)
_cell_length_b                   10.341(2)
_cell_length_c                   22.406(4)
_cell_measurement_reflns_used    1287
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.71
_cell_volume                     3147.8(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.1266
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39457
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      1.55
_exptl_crystal_density_method    flotation
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7579
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.046P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                3924
_reflns_number_total             7579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2180.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213138
_cod_database_fobs_code          2213138