Chloridobis[diphenylglyoximato(1‒)-κ^2^<i>N</i>,<i>N</i>'](1<i>H</i>-imidazole-κ<i>N</i>^3^)cobalt(III) hemihydrate
Meera, P.; Revathi, C.; Dayalan, A.; Acta Crystallographica Section E 65 (2009) m140–m141; doi:10.1107/S160053680804347X

data_2220713
_publ_section_title
;Chloridobis[diphenylglyoximato(1--)-\k^2^<i>N</i>,<i>N</i>'](1<i>H</i>-imidazole-\k<i>N</i>^3^)cobalt(III)
 hemihydrate
;
_journal_coeditor_code           BT2831
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m140
_journal_page_last               m141
_journal_paper_doi               10.1107/S160053680804347X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C14 H11 N2 O2)2 Cl (C3 H4 N2)], 0.5H2 O'
_chemical_formula_moiety         'C31 H26 Cl Co N6 O4, 0.5(H2 O)'
_chemical_formula_sum            'C31 H27 Cl Co N6 O4.5'
_chemical_formula_weight         649.97
_chemical_name_systematic
;
Chloridobis[diphenylglyoximato(1-)-\k^2^<i>N</i>,<i>N</i>'](1<i>H</i>-
imidazole-\k<i>N</i>^3^)cobalt(III) hemihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1004(11)
_cell_length_b                   12.0462(7)
_cell_length_c                   26.9627(18)
_cell_measurement_reflns_used    5466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.1
_cell_volume                     6203.8(7)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28473
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.8499
_exptl_absorpt_correction_T_min  0.7322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0434P)^2^+2.9454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3705
_reflns_number_total             5282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2831.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C31 H27 Cl Co N6 O4.50'
_cod_database_code               2220713
_cod_database_fobs_code          2220713