<i>trans</i>-Diaquabis(5,5-diphenylhydantoinato-κ<i>N</i>^3^)bis(hexamethylenetetraamine-κ<i>N</i>)cobalt(II) hemihydrate
Hu, Xi-Lan; Xu, Xing-You; Liu, Hai-Feng; Xu, Tong-Tao; Wang, Da-Qi; Acta Crystallographica Section E 62 (2006) m2976–m2977; doi:10.1107/S1600536806042024

data_2210872
_publ_section_title
;<i>trans</i>-Diaquabis(5,5-diphenylhydantoinato-\k<i>N</i>^3^)bis(hexamethylenetetraamine-\k<i>N</i>)cobalt(II)
 hemihydrate
;
_journal_coeditor_code           BH2050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2976
_journal_page_last               m2977
_journal_paper_doi               10.1107/S1600536806042024
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C15 H11 N2 O2)2 (C6 H12 N4)2 (H2 O)2], 0.5H2 O'
_chemical_formula_moiety         'C42 H50 Co N12 O6, 0.5H2 O'
_chemical_formula_sum            'C42 H51 Co N12 O6.5'
_chemical_formula_weight         886.88
_chemical_melting_point          640
_chemical_name_systematic
;
trans-Diaquabis(5,5-diphenylhydantoinato-\kN^3^)bis(hexamethylenetetraamine-
\kN)cobalt(II) hemihydrate
;
_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                79.516(4)
_cell_angle_beta                 76.753(5)
_cell_angle_gamma                88.532(4)
_cell_formula_units_Z            1
_cell_length_a                   8.947(3)
_cell_length_b                   10.183(4)
_cell_length_c                   11.620(4)
_cell_measurement_reflns_used    2021
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.085
_cell_measurement_theta_min      2.339
_cell_volume                     1013.2(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5327
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_correction_T_min  0.9037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.429
_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     286
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0383P)^2^+0.8777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                2657
_reflns_number_total             3523
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2050.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C42 H51 Co N12 O6.50'
_cod_database_code               2210872
_cod_database_fobs_code          2210872