Aquachlorido{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato-κ^2^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}cobalt(III) dimethylformamide monosolvate
Wei, Yun; Pang, Ting; Liu, Jiacheng; Li, Meng; Liang, Lili; Acta Crystallographica Section E 68 (2012) m455–m456; doi:10.1107/S1600536812011324

data_2234411
_publ_section_title
;
 Aquachlorido{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato-\k^2^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}cobalt(III)
 dimethylformamide monosolvate
;
_journal_coeditor_code           SU2386
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m455
_journal_page_last               m456
_journal_paper_doi               10.1107/S1600536812011324
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C18 H18 N2 O4) Cl (H2 O)], C3 H7 N O'
_chemical_formula_moiety         'C18 H20 Cl Co N2 O5, C3 H7 N O'
_chemical_formula_sum            'C21 H27 Cl Co N3 O6'
_chemical_formula_weight         511.84
_chemical_name_systematic
'Aquachlorido{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato-\k^2^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}cobalt(III) dimethylformamide monosolvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.198(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1384(13)
_cell_length_b                   13.3144(19)
_cell_length_c                   14.0120(9)
_cell_measurement_reflns_used    2594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.25
_cell_volume                     2300.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12275
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.8399
_exptl_absorpt_correction_T_min  0.8122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                2827
_reflns_number_total             4034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2386.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234411
_cod_database_fobs_code          2234411