Bis[bis(diphenylphosphinoyl)acetonitrile-κ^2^<i>O</i>,<i>O</i>']copper(II)
Sithole, Sicelo V.; Staples, Richard J.; Van Zyl, Werner E.; Acta Crystallographica Section E 67 (2011) m1217–; doi:10.1107/S1600536811031564

data_2231469
_publ_section_title
;
 Bis[bis(diphenylphosphinoyl)acetonitrile-\k^2^<i>O</i>,<i>O</i>']copper(II)
;
_journal_coeditor_code           FF2023
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1217
_journal_paper_doi               10.1107/S1600536811031564
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C26 H20 N1 O2 P2)2]'
_chemical_formula_moiety         'C52 H40 Cu N2 O4 P4'
_chemical_formula_sum            'C52 H40 Cu N2 O4 P4'
_chemical_formula_weight         944.28
_chemical_name_systematic
;
Bis[bis(diphenylphosphinoyl)acetonitrile-\k^2^<i>O</i>,<i>O</i>']copper(II)
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.5260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5917(7)
_cell_length_b                   25.8793(19)
_cell_length_c                   9.6648(7)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.40
_cell_volume                     2231.7(3)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'COSMO (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w,and/f 0.5\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9202
_exptl_absorpt_correction_T_min  0.8072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+1.1569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                4832
_reflns_number_total             5640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231469
_cod_database_fobs_code          2231469