Tris[2-(1<i>H</i>-imidazol-2-yl)imidazol-1-ido]cobalt(III)
Ma, Qi; Zhu, Miaoli; Feng, Sisi; Lu, Liping; Acta Crystallographica Section E 66 (2010) m500–; doi:10.1107/S1600536810011785

data_2225850
_publ_section_title
;
 Tris[2-(1<i>H</i>-imidazol-2-yl)imidazol-1-ido]cobalt(III)
;
_journal_coeditor_code           HB5377
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m500
_journal_paper_doi               10.1107/S1600536810011785
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C6 H5 N4)3]'
_chemical_formula_moiety         'C18 H15 Co N12'
_chemical_formula_sum            'C18 H15 Co N12'
_chemical_formula_weight         458.35
_chemical_name_systematic
;
Tris[2-(1<i>H</i>-imidazol-2-yl)imidazol-1-ido]cobalt(III)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.773(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.299(3)
_cell_length_b                   12.524(3)
_cell_length_c                   12.932(3)
_cell_measurement_reflns_used    10212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.45
_cell_measurement_theta_min      2.259
_cell_volume                     1973.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10212
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0798P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                2358
_reflns_number_total             3728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5377.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225850
_cod_database_fobs_code          2225850