Tris[2,4-dichloro-6-(ethyliminomethyl)phenolato-κ^2^<i>N</i>,<i>O</i>]cobalt(III)
Huang, Qiu Ping; Guo, Jing Jing; Zhang, Yi Dong; Zhang, Shu Hua; Acta Crystallographica Section E 68 (2012) m1047–; doi:10.1107/S160053681203067X

data_2235908
_publ_section_title
;
 Tris[2,4-dichloro-6-(ethyliminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>]cobalt(III)
;
_journal_coeditor_code           LH5498
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1047
_journal_paper_doi               10.1107/S160053681203067X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C9 H8 Cl2 N1 O1)3]'
_chemical_formula_moiety         'C27 H24 Cl6 Co N3 O3'
_chemical_formula_sum            'C27 H24 Cl6 Co N3 O3'
_chemical_formula_weight         710.12
_chemical_name_systematic
;
Tris[2,4-dichloro-6-(ethyliminomethyl)phenolato-
\k^2^<i>N</i>,<i>O</i>]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                 92.8280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   13.7293(12)
_cell_length_b                   45.892(4)
_cell_length_c                   14.8108(13)
_cell_measurement_reflns_used    21227
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      1.45
_cell_volume                     9320.4(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57477
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         21227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+9.5182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                12089
_reflns_number_total             21227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5498.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235908
_cod_database_fobs_code          2235908