Cobalt(II) and cobalt(III) complexes with 4'-(4-cyanophenyl)-2,2':6',2''-terpyridine
Yu, Zhong; Nabei, Atsuhiro; Izumi, Takafumi; Okubo, Takashi; Kuroda-Sowa, Takayoshi; Acta Crystallographica Section C 64 (2008) m209–m212; doi:10.1107/S010827010800992X

data_2016619
_publ_section_title
;
 Cobalt(II) and cobalt(III) complexes with
 4'-(4-cyanophenyl)-2,2':6',2''-terpyridine
;
_journal_coeditor_code           SQ3135
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m209
_journal_page_last               m212
_journal_paper_doi               10.1107/S010827010800992X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C22 H14 N4)2] (B F4)2, C H3 N O2'
_chemical_formula_moiety         'C44 H28 Co N8 2+, 2(B F4 -), C H3 N O2'
_chemical_formula_sum            'C45 H31 B2 Co F8 N9 O2'
_chemical_formula_weight         962.34
_chemical_name_systematic
;
bis[4'-(4-cyanophenyl)-2,2':6',2''-terpyridine]cobalt(II)
bis(tetrafluoridoborate)
nitromethane solvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.761(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.304(13)
_cell_length_b                   12.125(12)
_cell_length_c                   27.30(3)
_cell_measurement_reflns_used    4860
_cell_measurement_temperature    120.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4118(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 2001)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku Corporation, 2001)'
_computing_molecular_graphics    'CrystalStructure (Rigaku Corporation, 2001)'
_computing_publication_material  'CrystalStructure (Rigaku Corporation, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1994)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23489
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details 'Flack (1983), 3285 Friedel pairs'
_refine_ls_abs_structure_Flack   0.026(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8003
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0976P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                6271
_reflns_number_total             8003
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sq3135.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C45 H31 B2 Co F8 N9 O2 '
_cod_database_code               2016619
_cod_database_fobs_code          2016619