[(–)-(1<i>S</i>,2<i>S</i>)-<i>N</i>,<i>N</i>'-Bis(2-oxidobenzylidene)-1,2-diphenylethane-1,2-diamine]bis(pyridine)cobalt(III) perchlorate methanol hemisolvate hemihydrate
Chen, Yu-Ting; Acta Crystallographica Section E 64 (2008) m1377–m1378; doi:10.1107/S1600536808031887

data_2219822
_publ_section_title
;[(--)-(1<i>S</i>,2<i>S</i>)-<i>N</i>,<i>N</i>'-Bis(2-oxidobenzylidene)-1,2-diphenylethane-1,2-diamine]bis(pyridine)cobalt(III)
 perchlorate methanol hemisolvate hemihydrate
;
_journal_coeditor_code           CV2457
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1377
_journal_page_last               m1378
_journal_paper_doi               10.1107/S1600536808031887
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Co (C28 H22 N2 O2) (C5 H5 N)2] Cl O4, 0.5C H4 O, 0.5H2 O'
_chemical_formula_moiety
'C38 H32 Co N4 O2 +, Cl O4 -, 0.5(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C38.5 H35 Cl Co N4 O7'
_chemical_formula_weight         760.09
_chemical_name_systematic
;
[(-)-(1<i>S</i>,2<i>S</i>)-<i>N</i>,<i>N</i>'-Bis(2-oxidobenzylidene)-
1,2-diphenylethane-1,2-diamine] bis(pyridine)cobalt(III)
perchlorate methanol hemisolvate hemihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   10.8900(3)
_cell_length_b                   18.6219(5)
_cell_length_c                   18.6557(6)
_cell_measurement_reflns_used    8558
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.792
_cell_measurement_theta_min      2.426
_cell_volume                     3783.24(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42911
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9236
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.374
_refine_ls_abs_structure_details 'Flack (1983), 3248 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.0014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7407
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0885P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                5476
_reflns_number_total             7407
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2457.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C38.50 H35 Cl Co N4 O7'
_cod_database_code               2219822
_cod_database_fobs_code          2219822