Chlorido[<i>N</i>,<i>N</i>'-dibenzyl-<i>N</i>''-(trichloroacetyl)phosphoramidato-κ^2^<i>O</i>,<i>O</i>'](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)
Gubina, Kateryna; Ovchynnikov, Vladimir; Amirkhanov, Vladymir; Shishkina, Svetlana; Acta Crystallographica Section C 69 (2013) 606–609; doi:10.1107/S0108270113011943

data_2018940
_publ_section_title
;
 Chlorido[<i>N</i>,<i>N</i>'-dibenzyl-<i>N</i>''-(trichloroacetyl)phosphoramidato-\k^2^<i>O</i>,<i>O</i>'](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
;
_journal_coeditor_code           BG3157
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              606
_journal_page_last               609
_journal_paper_doi               10.1107/S0108270113011943
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C16 H16 Cl3 N3 O2 P) Cl (C12 H8 N2)]'
_chemical_formula_moiety         'C28 H24 Cl4 Cu N5 O2 P'
_chemical_formula_sum            'C28 H24 Cl4 Cu N5 O2 P'
_chemical_formula_weight         698.83
_chemical_name_systematic
Chlorido[<i>N</i>,<i>N</i>'-dibenzyl-<i>N</i>''-(trichloroacetyl)phosphoramidato-\k^2^<i>O</i>,<i>O</i>'](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 117.814(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4404(5)
_cell_length_b                   21.0317(6)
_cell_length_c                   9.8219(3)
_cell_measurement_reflns_used    8509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.60
_cell_measurement_theta_min      2.80
_cell_volume                     3003.75(18)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Xcalibur3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12387
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.7994
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.432
_refine_ls_abs_structure_details 'Flack (1983), 2267 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                4685
_reflns_number_total             6579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3157.cif
_cod_data_source_block           I
_cod_original_cell_volume        3003.75(16)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2018940
_cod_database_fobs_code          2018940