{Bis[2-(diphenylphosphino)phenyl] ether-κ^2^<i>P</i>:<i>P</i>'}(dimethyl 2,2'-biphenyl-4,4'-dicarboxylate-κ^2^<i>N</i>:<i>N</i>')copper(I) hexafluoridophosphate acetonitrile solvate
Yu, Ai-Guo; Zhang, Ming; Yang, Guang-Di; Ye, Ling; Ma, Yu-Guang; Acta Crystallographica Section E 65 (2009) m875–; doi:10.1107/S1600536809024982

data_2222644
_publ_section_title
;
 {Bis[2-(diphenylphosphino)phenyl]
 ether-\k^2^<i>P</i>:<i>P</i>'}(dimethyl
 2,2'-biphenyl-4,4'-dicarboxylate-\k^2^<i>N</i>:<i>N</i>')copper(I)
 hexafluoridophosphate acetonitrile solvate
;
_journal_coeditor_code           CV2564
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m875
_journal_paper_doi               10.1107/S1600536809024982
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C14 H12 N2 O4) (C36 H28 O P2)] P F6, C2 H3 N'
_chemical_formula_moiety         'C50 H40 Cu N2 O5 P2 +, P F6 -, C2 H3 N'
_chemical_formula_sum            'C52 H43 Cu F6 N3 O5 P3'
_chemical_formula_weight         1060.34
_chemical_name_systematic
;
{Bis[2-(diphenylphosphino)phenyl] ether-\k^2^<i>P</i>:<i>P</i>'}(dimethyl
2,2'-biphenyl-4,4'-dicarboxylate-\k^2^<i>N</i>:<i>N</i>')copper(I)
hexafluoridophosphate acetonitrile 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
_cell_angle_alpha                73.288(5)
_cell_angle_beta                 88.410(5)
_cell_angle_gamma                79.863(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7163(16)
_cell_length_b                   11.9178(12)
_cell_length_c                   19.879(4)
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.07
_cell_volume                     2392.9(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC & Rigaku, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.1856
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20165
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                5125
_reflns_number_total             10580
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2564.cif
_cod_data_source_block           I
_cod_original_cell_volume        2393.0(6)
_cod_database_code               2222644
_cod_database_fobs_code          2222644