<i>trans</i>-Bis(2,2-diphenylethylamine-κ<i>N</i>)bis(5,5-diphenylhydantoinato-κ<i>N</i>^3^)copper(II) and its chloroform disolvate
Akitsu, Takashiro; Einaga, Yasuaki; Acta Crystallographica Section C 61 (2005) m183–m186; doi:10.1107/S010827010500209X

data_2014942
_publ_section_title
;<i>trans</i>-Bis(2,2-diphenylethylamine-\k<i>N</i>)bis(5,5-diphenylhydantoinato-\k<i>N</i>^3^)copper(II)
 and its chloroform disolvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m183
_journal_page_last               m186
_journal_paper_doi               10.1107/S010827010500209X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C15 H11 N2 O2)2 (C14 H15 N)2]'
_chemical_formula_moiety         'C58 H52 Cu N6 O4'
_chemical_formula_sum            'C58 H52 Cu N6 O4'
_chemical_formula_weight         960.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.13(3)
_cell_angle_beta                 95.00(3)
_cell_angle_gamma                63.58(2)
_cell_formula_units_Z            2
_cell_length_a                   14.313(4)
_cell_length_b                   15.888(5)
_cell_length_c                   11.863(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      10.0
_cell_volume                     2404.7(14)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            12233
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            blue--violet
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.62
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     527
_refine_ls_number_reflns         11075
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0502P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                11075
_reflns_number_total             12233
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            ta1482.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2014942