Bis[<i>cis</i>-bis(diphenylphosphino)ethene]copper(I) dichloridocuprate(I)
Healy, Peter C.; McMurtrie, John C.; Bouzaid, Jocelyne; Acta Crystallographica Section E 66 (2010) m493–m494; doi:10.1107/S1600536810012146

data_2225942
_publ_section_title
;
 Bis[<i>cis</i>-bis(diphenylphosphino)ethene]copper(I)
 dichloridocuprate(I)
;
_journal_coeditor_code           NK2029
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m493
_journal_page_last               m494
_journal_paper_doi               10.1107/S1600536810012146
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C26 H22 P2)2] [Cu Cl2]'
_chemical_formula_moiety         'C52 H44 Cu P4 +, Cl2 Cu -'
_chemical_formula_sum            'C52 H44 Cl2 Cu2 P4'
_chemical_formula_weight         990.75
_chemical_name_systematic
;
Bis[<i>cis</i>-bis(diphenylphosphino)ethene]copper(I) dichloridocuprate(I)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.950(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3109(9)
_cell_length_b                   16.1519(11)
_cell_length_c                   18.6419(8)
_cell_measurement_reflns_used    8706
_cell_measurement_temperature    223
_cell_measurement_theta_max      32.4452
_cell_measurement_theta_min      3.2382
_cell_volume                     4585.3(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction GEMINI S Ultra'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18820
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.320
_refine_diff_density_max         2.429
_refine_diff_density_min         -1.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0716P)^2^+4.4671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                6315
_reflns_number_total             8015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225942
_cod_database_fobs_code          2225942