<i>trans</i>-Bis(5,5-diphenylhydantoinato-κ<i>N</i>^3^)bis(furfurylamine-κ<i>N</i>)copper(II) 5,5-diphenylhydantoin disolvate
Hu, Xi-Lan; Xu, Xing-You; Xu, Tong-Tao; Wang, Da-Qi; Acta Crystallographica Section E 62 (2006) m2974–m2975; doi:10.1107/S1600536806042012

data_2210870
_publ_section_title
;<i>trans</i>-Bis(5,5-diphenylhydantoinato-\k<i>N</i>^3^)bis(furfurylamine-\k<i>N</i>)copper(II)
 5,5-diphenylhydantoin disolvate
;
_journal_coeditor_code           BH2048
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2974
_journal_page_last               m2975
_journal_paper_doi               10.1107/S1600536806042012
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C15 H11 N2 O2)2 (C5 H7 N O)2] (C15 H12 N2 O2)2'
_chemical_formula_moiety         'C40 H36 Cu N6 O6, 2C15 H12 N2 O2'
_chemical_formula_sum            'C70 H60 Cu N10 O10'
_chemical_formula_weight         1264.82
_chemical_melting_point          564
_chemical_name_systematic
;
trans-Bis(5,5-Diphenylhydantoinato-N^3^)Bis(furfurylamine)copper(II)
Bis(5,5-Diphenylhydantoinatoin)
;
_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                109.439(10)
_cell_angle_beta                 108.647(10)
_cell_angle_gamma                100.795(9)
_cell_formula_units_Z            1
_cell_length_a                   9.736(7)
_cell_length_b                   13.193(9)
_cell_length_c                   14.215(10)
_cell_measurement_reflns_used    788
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.67
_cell_volume                     1540.8(19)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.2860
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7816
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             659
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.778
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5266
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.2248
_refine_ls_R_factor_gt           0.0827
_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^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.2411
_reflns_number_gt                2130
_reflns_number_total             5266
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2048.cif
_cod_data_source_block           I
_cod_original_cell_volume        1540.7(19)
_cod_database_code               2210870
_cod_database_fobs_code          2210870