Bis(4-chloropyridine){2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}cobalt(III) perchlorate methanol monosolvate
Zhang, Daopeng; Acta Crystallographica Section E 66 (2010) m1633–; doi:10.1107/S1600536810047793

data_2228382
_publ_section_title
;
 Bis(4-chloropyridine){2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}cobalt(III)
 perchlorate methanol monosolvate
;
_journal_coeditor_code           HG2742
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1633
_journal_paper_doi               10.1107/S1600536810047793
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Co (C16 H14 N2 O2) (C5 H4 Cl N)2] Cl O4, C H4 O'
_chemical_formula_moiety         'C26 H22 Cl2 Co N4 O2 +, Cl O4 -, C H4 O'
_chemical_formula_sum            'C27 H26 Cl3 Co N4 O7'
_chemical_formula_weight         683.80
_chemical_name_systematic
;
Bis(4-chloropyridine){2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}cobalt(III)
perchlorate methanol monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.757(2)
_cell_angle_beta                 103.843(2)
_cell_angle_gamma                95.396(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0244(12)
_cell_length_b                   11.2625(16)
_cell_length_c                   15.052(2)
_cell_measurement_reflns_used    1564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.861
_cell_measurement_theta_min      2.678
_cell_volume                     1474.9(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7378
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.8053
_exptl_absorpt_correction_T_min  0.7666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0871P)^2^+1.6441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                4213
_reflns_number_total             5144
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2742.cif
_cod_data_source_block           I
_cod_database_code               2228382
_cod_database_fobs_code          2228382