The mononuclear cobalt(II) complex Co^II^(DMBDIZ)~2~(NCS)~2~, where DMBDIZ is 2,6-dimethylbenzo[1,2-<i>d</i>:4,5-<i>d</i>']diimidazole
Cai, Chen-Xin; Tian, Yun-Qi; Li, Yi-Zhi; You, Xiao-Zeng; Acta Crystallographica Section C 58 (2002) m459–m460; doi:10.1107/S0108270102011423

data_2012904
_publ_section_title
;
 The mononuclear cobalt(II) complex Co^II^(DMBDIZ)~2~(NCS)~2~, where
 DMBDIZ is 2,6-dimethylbenzo[1,2-<i>d</i>:4,5-<i>d</i>']diimidazole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m459
_journal_page_last               m460
_journal_paper_doi               10.1107/S0108270102011423
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co (N C S)2 (C10 H10 N4)2]'
_chemical_formula_moiety         'C22 H20 Co N10 S2'
_chemical_formula_sum            'C22 H20 Co N10 S2'
_chemical_formula_weight         547.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.527(3)
_cell_angle_beta                 84.183(3)
_cell_angle_gamma                67.291(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9459(13)
_cell_length_b                   7.9698(12)
_cell_length_c                   20.111(3)
_cell_measurement_reflns_used    1139
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.57
_cell_measurement_theta_min      2.78
_cell_volume                     1157.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5908
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.8318
_exptl_absorpt_correction_T_min  0.7624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0558
_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^)] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                2919
_reflns_number_total             3999
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1029.cif
_cod_data_source_block           I
_cod_database_code               2012904
_cod_database_fobs_code          2012904