Tris(4-morpholinecarbodithioato-κ^2^<i>S</i>,<i>S</i>')cobalt(III)
Kropidłowska, Anna; Chojnacki, Jarosław; Gołaszewska, Jolanta; Paliwoda, Damian; Becker, Barbara; Acta Crystallographica Section E 63 (2007) m2117–m2117; doi:10.1107/S160053680703276X

data_2214801
_publ_section_title
;
 Tris(4-morpholinecarbodithioato-\k^2^<i>S</i>,<i>S</i>')cobalt(III)
;
_journal_coeditor_code           LX2018
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2117
_journal_page_last               m2117
_journal_paper_doi               10.1107/S160053680703276X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C5 H8 N O S2)3]'
_chemical_formula_moiety         'C15 H24 Co1 N3 O3 S6'
_chemical_formula_sum            'C15 H24 Co N3 O3 S6'
_chemical_formula_weight         545.66
_chemical_name_systematic
;
Tris(4-morpholinecarbodithioato-\k^2^S,S')cobalt(III)
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.006(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1952(6)
_cell_length_b                   11.4668(5)
_cell_length_c                   15.7281(9)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4864
_cell_measurement_theta_min      2.367
_cell_volume                     2336.0(2)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Oxford Diffraction KM4 CCD area-detector'
_diffrn_measurement_device_type  'Oxford Diffraction KM4 CCD area-detector'
_diffrn_measurement_method       '\w scans, 0.75 deg width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12971
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2006); analytical numerical
absorption correction using a multifaceted crystal model (Clark & Reid,
1995)]
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.1877
_exptl_crystal_size_mid          0.0986
_exptl_crystal_size_min          0.0212
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.816
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0719P)^2^+4.281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4094
_reflns_number_total             4538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2018.cif
_cod_data_source_block           I
_cod_database_code               2214801
_cod_database_fobs_code          2214801