Tris(phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) tetrafluoridoborate acetonitrile solvate
Harding, David J.; Harding, Phimphaka; Adams, Harry; Acta Crystallographica Section E 64 (2008) m1538–; doi:10.1107/S1600536808036611

data_2220047
_publ_section_title
;
 Tris(phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 tetrafluoridoborate acetonitrile solvate
;
_journal_coeditor_code           AT2665
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1538
_journal_paper_doi               10.1107/S1600536808036611
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C12 H8 N2)3] (B F4)2, C2 H3 N'
_chemical_formula_moiety         'C36 H24 Co N6 2+, 2(B F4 -), C2 H3 N'
_chemical_formula_sum            'C38 H27 B2 Co F8 N7'
_chemical_formula_weight         814.22
_chemical_name_systematic
;
Tris(phenanthroline-\k^2^N,N')cobalt(II) tetrafluoridoborate acetonitrile
solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.3610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0443(2)
_cell_length_b                   9.36230(10)
_cell_length_c                   22.0702(2)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.37
_cell_volume                     3558.60(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56541
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.8399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.955
_refine_diff_density_min         -0.937
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0724
_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^)+(0.1194P)^2^+14.1582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                5268
_reflns_number_total             6276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2665.cif
_cod_data_source_block           I
_cod_original_cell_volume        3558.60(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220047
_cod_database_fobs_code          2220047