(4,5-Diazafluoren-9-one-κ^2^<i>N</i>,<i>N</i>')bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(thiocyanato-κ<i>N</i>)cobalt(II)
Feng, Xiu-Ling; Zhang, Yu-Ping; Acta Crystallographica Section E 67 (2011) m1171–; doi:10.1107/S1600536811029060

data_2231675
_publ_section_title
;
 (4,5-Diazafluoren-9-one-\k^2^<i>N</i>,<i>N</i>')bis(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           QM2016
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1171
_journal_paper_doi               10.1107/S1600536811029060
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (N C S)2 (C3 H4 N2)2 (C11 H6 N2 O)]'
_chemical_formula_moiety         'C19 H14 Co N8 O S2'
_chemical_formula_sum            'C19 H14 Co N8 O S2'
_chemical_formula_weight         493.43
_chemical_name_systematic
;
(4,5-Diazafluoren-9-one-\k^2^<i>N</i>,<i>N</i>')bis(1<i>H</i>-imidazole-
\k<i>N</i>^3^)bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_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                71.5780(10)
_cell_angle_beta                 70.5820(10)
_cell_angle_gamma                73.931(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2239(9)
_cell_length_b                   10.9200(10)
_cell_length_c                   11.9441(12)
_cell_measurement_reflns_used    1602
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.858
_cell_measurement_theta_min      2.371
_cell_volume                     1056.48(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5357
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0844P)^2^+0.3689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                2208
_reflns_number_total             3633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2016.cif
_cod_data_source_block           I
_cod_database_code               2231675
_cod_database_fobs_code          2231675
_cod_duplicate_entry 2230977