Bis(2,2':6',2''-terpyridine)cobalt(II) bis(tricyanomethanide)
Luo, Jun; Zhang, Xin-Rong; Qiu, Li-Juan; Liu, Bao-Shu; Zhang, Zhi-Yan; Acta Crystallographica Section E 65 (2009) m455–m456; doi:10.1107/S160053680901071X

data_2221332
_publ_section_title
;
 Bis(2,2':6',2''-terpyridine)cobalt(II) bis(tricyanomethanide)
;
_journal_coeditor_code           DN2438
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m455
_journal_page_last               m456
_journal_paper_doi               10.1107/S160053680901071X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C15 H11 N3)2] (C4 N3)2'
_chemical_formula_moiety         'C30 H22 Co N6 2+, 2(C4 N3 -)'
_chemical_formula_sum            'C38 H22 Co N12'
_chemical_formula_weight         705.61
_chemical_name_systematic
;
Bis(2,2':6',2''-terpyridine)cobalt(II) bis(tricyanomethanide)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.163(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.042(3)
_cell_length_b                   9.167(3)
_cell_length_c                   40.340(14)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.875
_cell_measurement_theta_min      2.278
_cell_volume                     3343.0(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0930
_diffrn_reflns_av_sigmaI/netI    0.1275
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            13582
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_correction_T_min  0.8959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                3009
_reflns_number_total             5880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2438.cif
_cod_data_source_block           I
_cod_original_cell_volume        3343(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221332
_cod_database_fobs_code          2221332