{(+)-(1<i>R</i>,2<i>R</i>)-1,2-Diphenyl-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}dipyridinecobalt(III) perchlorate sesquihydrate
Zhou, Lian-Wen; Acta Crystallographica Section E 65 (2009) m226–; doi:10.1107/S1600536809002293

data_2220862
_publ_section_title
;{(+)-(1<i>R</i>,2<i>R</i>)-1,2-Diphenyl-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}dipyridinecobalt(III)
 perchlorate sesquihydrate
;
_journal_coeditor_code           LH2754
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m226
_journal_paper_doi               10.1107/S1600536809002293
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C28 H22 N2 O2) (C5 H5 N1)2] Cl O4 , 1.5H2 O'
_chemical_formula_moiety         'C38 H32 Co N4 O2 + , Cl O4 - , 1.5H2 O'
_chemical_formula_sum            'C38 H35 Cl Co N4 O7.5'
_chemical_formula_weight         762.08
_chemical_name_systematic
;
{(+)-(1<i>R</i>,2<i>R</i>)-1,2-Diphenyl-2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}dipyridinecobalt(III) perchlorate
sesquihydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9214(6)
_cell_length_b                   18.3856(10)
_cell_length_c                   18.6714(11)
_cell_measurement_reflns_used    2979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.946
_cell_measurement_theta_min      2.428
_cell_volume                     3749.2(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20101
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.8873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      1.35
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.291
_refine_ls_abs_structure_details 'Flack (1983), with 3227 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0572P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                4733
_reflns_number_total             7290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2754.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C38 H35 Cl Co N4 O7.50'
_cod_database_code               2220862
_cod_database_fobs_code          2220862