Chloro[1-(diphenylphosphinoyl)-2-(diphenylphosphino)ethane-κ<i>P</i>^2^](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I) dichloromethane solvate
Qian-Yong Cao; Huan-Yu Liu; Rui-Hong Deng; Wen-Hong Wu; Acta Crystallographica Section E 61 (2005) m1744–m1745; doi:10.1107/S1600536805024888

data_2206691
_publ_section_title
;Chloro[1-(diphenylphosphinoyl)-2-(diphenylphosphino)ethane-\k<i>P</i>^2^](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)
 dichloromethane solvate
;
_journal_coeditor_code           HB6239
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1744
_journal_page_last               m1745
_journal_paper_doi               10.1107/S1600536805024888
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu Cl (C12 H8 N2) (C26 H24 O P2)], CH2 Cl2'
_chemical_formula_moiety         'C38 H32 Cl Cu N2 O P2, C H2 Cl2'
_chemical_formula_sum            'C39 H34 Cl3 Cu N2 O P2'
_chemical_formula_weight         778.51
_chemical_name_systematic
;
Chloro[1-(diphenylphosphinoyl)-2-(diphenylphosphino)ethane-\kP^2^]
(1,10-phenanthroline-\k^2^N,N')copper(I) dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.3190(10)
_cell_angle_beta                 95.2940(10)
_cell_angle_gamma                108.7670(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7313(5)
_cell_length_b                   12.5460(6)
_cell_length_c                   14.2184(7)
_cell_measurement_reflns_used    947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.66
_cell_volume                     1850.20(15)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22495
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8933
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0542P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                6332
_reflns_number_total             8933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6239.cif
_cod_data_source_block           I
_cod_database_code               2206691
_cod_database_fobs_code          2206691