Dichlorobis(thiourea)cobalt(II) di(4,5-diazafluoren-9-one)
Zhi-Yong Wu; Duan-Jun Xu; Jing-Yun Wu; Michael Y. Chiang; Acta Crystallographica Section E 58 (2002) m260–m261; doi:10.1107/S1600536802007778

data_2201207
_publ_section_title
;
 Dichlorobis(thiourea)cobalt(II) di(4,5-diazafluoren-9-one)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m260
_journal_page_last               m261
_journal_paper_doi               10.1107/S1600536802007778
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co Cl2 (C H4 N2 S)2], 2C11 H6 N2 O'
_chemical_formula_moiety         '2(C11 H6 N2 O), C2 H8 Cl2 Co N4 S2'
_chemical_formula_sum            'C24 H20 Cl2 Co N8 O2 S2'
_chemical_formula_weight         646.45
_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
_cell_angle_alpha                89.111(10)
_cell_angle_beta                 78.107(11)
_cell_angle_gamma                80.045(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3902(11)
_cell_length_b                   12.9763(12)
_cell_length_c                   15.1615(18)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.165
_cell_measurement_theta_min      4.51
_cell_volume                     1401.0(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       four-circle
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5748
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0.19
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et. al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0459P)^2^+0.2616P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                3653
_reflns_number_total             5495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6014.cif
_cod_data_source_block           I
_cod_database_code               2201207
_cod_database_fobs_code          2201207