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_2016620
_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)3, 1.5C H3 N O2'
_chemical_formula_moiety         'C44 H28 Co N8 3+, 3(B F4 -), 1.5(C H3 N O2)'
_chemical_formula_sum            'C91 H65 B6 Co2 F24 N19 O6'
_chemical_formula_weight         1079.67
_chemical_name_systematic
;
bis[4'-(4-cyanophenyl)-2,2':6',2''-terpyridine]cobalt(III)
tris(tetrafluoridoborate)
nitromethane sesquisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.388(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.80(2)
_cell_length_b                   10.748(6)
_cell_length_c                   22.990(10)
_cell_measurement_reflns_used    6774
_cell_measurement_temperature    110.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     9123(8)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 2001)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)'
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)'
_computing_publication_material
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35412
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             4368.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.62
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^\l\^3\^/sin(2\q)]\^-1/4\^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10280
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
w=1/[\s\^2\^(Fo\^2\^)+(0.1193P)\^2\^+0.0000P]whereP=(Fo\^2\^+2Fc\^2\^)/3
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                7454
_reflns_number_total             10280
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sq3135.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C91 H65 B6 Co2 F24 N19 O6 '
_cod_database_code               2016620
_cod_database_fobs_code          2016620