<i>trans</i>-Diaquabis(5,5-diphenylhydantoinato-κ<i>N</i>^3^)copper(II)
Hu, Xi-Lan; Xu, Xing-You; Wang, Da-Qi; Xu, Tong-Tao; Acta Crystallographica Section E 62 (2006) m1922–m1923; doi:10.1107/S1600536806027735

data_2209745
_publ_section_title
;
 <i>trans</i>-Diaquabis(5,5-diphenylhydantoinato-\k<i>N</i>^3^)copper(II)
;
_journal_coeditor_code           BH2031
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1922
_journal_page_last               m1923
_journal_paper_doi               10.1107/S1600536806027735
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C15 H11 N2 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C30 H26 Cu N4 O6'
_chemical_formula_sum            'C30 H26 Cu N4 O6'
_chemical_formula_weight         602.09
_chemical_melting_point          508
_chemical_name_systematic
;
trans-Diaquabis(5,5-diphenylhydantoinato-\kN^3^)copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 107.411(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.341(7)
_cell_length_b                   8.5690(19)
_cell_length_c                   11.287(3)
_cell_measurement_reflns_used    1879
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.473
_cell_volume                     2892.4(12)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7319
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_correction_T_min  0.7773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            violet-red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0497
_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^)+(0.078P)^2^+1.2445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                1861
_reflns_number_total             2544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2031.cif
_cod_data_source_block           I
_cod_original_cell_volume        2892.4(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209745
_cod_database_fobs_code          2209745