Four- and five-coordinate copper(II) complexes with <i>N</i>-(4,4-diphenyl-5-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl)glycine
Sieroń, Lesław; Kieć-Kononowicz, Katarzyna; Karolak-Wojciechowska, Janina; Acta Crystallographica Section C 64 (2008) m79–m82; doi:10.1107/S0108270107055965

data_2016437
_publ_section_title
;
 Four- and five-coordinate copper(II) complexes with
 <i>N</i>-(4,4-diphenyl-5-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl)glycine
;
_journal_coeditor_code           HJ3059
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m79
_journal_page_last               m82
_journal_paper_doi               10.1107/S0108270107055965
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C17 H14 N3 O3)2] , 2C3 H7 N O'
_chemical_formula_moiety         'C34 H28 Cu N6 O6 , 2C3 H7 N O'
_chemical_formula_sum            'C40 H42 Cu N8 O8'
_chemical_formula_weight         826.37
_chemical_name_systematic
;
bis[N-(4,4-diphenyl-5-oxo-4,5-dihydro-1H-imidazol-2-
yl)glycinato]copper(II) dimethylformamide disolvate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.913(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.987(4)
_cell_length_b                   14.075(6)
_cell_length_c                   16.208(7)
_cell_measurement_reflns_used    1580
_cell_measurement_temperature    291
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.5
_cell_volume                     2039.3(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Bruker, 2003)'
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      291
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle goniometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28748
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0553P)^2^+1.7037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                2815
_reflns_number_total             3590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3059.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016437
_cod_database_fobs_code          2016437