Hexakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)cobalt(III) tris(hexafluoridophosphate) hexahydrate
Surdykowski, Andrzej; Łeczkowska, Anna; Dobrzańska, Liliana; Szłyk, Edward; Acta Crystallographica Section E 65 (2009) m1256–m1257; doi:10.1107/S160053680903863X

data_2223418
_publ_section_title
;
 Hexakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)cobalt(III)
 tris(hexafluoridophosphate) hexahydrate
;
_journal_coeditor_code           HG2572
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1256
_journal_page_last               m1257
_journal_paper_doi               10.1107/S160053680903863X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C3 H4 N2)6] (P F6)3, 6H2 O'
_chemical_formula_moiety         'C18 H24 Co N12 3+, 3(F6 P -), 6(H2 O)'
_chemical_formula_sum            'C18 H36 Co F18 N12 O6 P3'
_chemical_formula_weight         1010.43
_chemical_name_systematic
;
Hexakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)cobalt(III)
tris(hexafluoridophosphate)
hexahydrate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.9911(13)
_cell_length_b                   20.9911(13)
_cell_length_c                   7.0156(9)
_cell_measurement_reflns_used    3782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.237
_cell_measurement_theta_min      3.112
_cell_volume                     2677.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4893
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.8559
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1373
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0444P)^2^+4.9022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                1288
_reflns_number_total             1373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2572.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2223418
_cod_database_fobs_code          2223418