[<i>N</i>,<i>N</i>'-Bis(1-benzoylethylidene)propylenediiminato(2–)]dipyrrolidinecobalt(III) perchlorate
Meghdadi, Soraia; Mahmoudkhani, Amir H.; Acta Crystallographica Section E 62 (2006) m69–m71; doi:10.1107/S1600536805040626

data_2207796
_publ_section_title
;[<i>N</i>,<i>N</i>'-Bis(1-benzoylethylidene)propylenediiminato(2--)]dipyrrolidinecobalt(III)
 perchlorate
;
_journal_coeditor_code           HK6064
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m69
_journal_page_last               m71
_journal_paper_doi               10.1107/S1600536805040626
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C23 H24 N2 O2) (C4 H9 N)2] Cl O4'
_chemical_formula_moiety         'C31 H42 Co N4 O2 +, Cl O4 -'
_chemical_formula_sum            'C31 H42 Cl Co N4 O6'
_chemical_formula_weight         661.07
_chemical_name_systematic
;
[N,N'-Bis(1-benzoylethylidene)propylenediiminato(2-)]dipyrrolidinecobalt(III)
perchlorate
;
_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                 101.030(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.323(2)
_cell_length_b                   13.3550(10)
_cell_length_c                   25.7010(10)
_cell_measurement_reflns_used    7739
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     3140.9(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.119
_diffrn_reflns_av_sigmaI/netI    0.078
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30114
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.97721
_exptl_absorpt_correction_T_min  0.85461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            'Dark red-brown'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.050
_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^)+(0.0496P)^2^+2.0135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                3975
_reflns_number_total             5948
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6064.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207796
_cod_database_fobs_code          2207796