<i>trans</i>-(Pyrimidine-2-thiolato-κ^2^<i>N</i>,<i>S</i>)[tris(2-aminoethyl)amine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']cobalt(III) chloride hexafluoridophosphate
Fujihara, Keisuke; Yonemura, Toshiaki; Acta Crystallographica Section E 65 (2009) m1127–m1128; doi:10.1107/S1600536809032395

data_2223198
_publ_section_title
;<i>trans</i>-(Pyrimidine-2-thiolato-\k^2^<i>N</i>,<i>S</i>)[tris(2-aminoethyl)amine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']cobalt(III)
 chloride hexafluoridophosphate
;
_journal_coeditor_code           SU2138
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1127
_journal_page_last               m1128
_journal_paper_doi               10.1107/S1600536809032395
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C4 H3 N2 S) (C6 H18 N4)] (Cl) P F6'
_chemical_formula_moiety         'C10 H21 Co N6 S 2+, Cl -, F6 P -'
_chemical_formula_sum            'C10 H21 Cl Co F6 N6 P S'
_chemical_formula_weight         496.73
_chemical_name_systematic
;
<i>trans</i>-(Pyrimidine-2-thiolato-\k^2^<i>N</i>,<i>S</i>)[tris(2-
aminoethyl)amine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']cobalt(III)
chloride hexafluoridophosphate
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.549(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.7106(17)
_cell_length_b                   11.326(2)
_cell_length_c                   14.205(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      15.4
_cell_volume                     1888.6(5)
_computing_cell_refinement       'WinAFC (Rigaku/MSC, 2000)'
_computing_data_collection       'WinAFC (Rigaku/MSC, 2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.1
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5201
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        5.37
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.31
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1008.0
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       0.0077(13)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4342
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1106P)^2^+1.816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                3416
_reflns_number_total             4342
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            su2138.cif
_cod_data_source_block           I
_cod_original_cell_volume        1888.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223198
_cod_database_fobs_code          2223198