Bis(2,4-dioxo-5,5-diphenylimidazolidinido-κ<i>N</i>^3^)bis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')cobalt(II)
Hu, Xilan; Jiang, Qing; Wang, Daqi; Liu, Haifeng; Acta Crystallographica Section E 67 (2011) m1885–; doi:10.1107/S1600536811050252

data_2232941
_publ_section_title
;
 Bis(2,4-dioxo-5,5-diphenylimidazolidinido-\k<i>N</i>^3^)bis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
;
_journal_coeditor_code           RZ2670
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1885
_journal_paper_doi               10.1107/S1600536811050252
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C15 H11 N2 O2)2 (C3 H10 N2)2]'
_chemical_formula_moiety         'C36 H42 Co N8 O4'
_chemical_formula_sum            'C36 H42 Co N8 O4'
_chemical_formula_weight         709.71
_chemical_melting_point_gt       534
_chemical_melting_point_lt       536
_chemical_name_systematic
;
Bis(2,4-dioxo-5,5-diphenylimidazolidinido-\k<i>N</i>^3^)bis(propane-1,3-
diamine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.363(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0368(12)
_cell_length_b                   8.7865(9)
_cell_length_c                   20.684(2)
_cell_measurement_reflns_used    4059
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.932
_cell_measurement_theta_min      2.496
_cell_volume                     1781.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8632
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7959
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.215
_refine_ls_extinction_coef       0.0318(15)
_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   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0364P)^2^+1.1953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2536
_reflns_number_total             3130
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2670.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232941
_cod_database_fobs_code          2232941