Tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cobalt(II) bis(hexafluoridophosphate)
Menteş, Ayfer; Singh, Kuldip; Acta Crystallographica Section E 69 (2013) m58–; doi:10.1107/S1600536812050234

data_2237196
_publ_section_title
;
 Tris(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           LR2090
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m58
_journal_paper_doi               10.1107/S1600536812050234
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C10 H8 N2)3] (P F6)2'
_chemical_formula_moiety         'C30 H24 Co N6 2+, 2(F6 P -)'
_chemical_formula_sum            'C30 H24 Co F12 N6 P2'
_chemical_formula_weight         817.42
_chemical_melting_point          594
_chemical_name_systematic
;
Tris(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
bis(hexafluoridophosphate)
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_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                   10.3524(18)
_cell_length_b                   10.3524(18)
_cell_length_c                   26.140(6)
_cell_measurement_reflns_used    812
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.243
_cell_measurement_theta_min      2.272
_cell_volume                     2426.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX 2000 CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19252
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1233
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.307
_refine_ls_abs_structure_details 'Flack (1983), 3114 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6285
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                5344
_reflns_number_total             6285
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2090.cif
_cod_data_source_block           I
_cod_database_code               2237196
_cod_database_fobs_code          2237196