Di-μ-iodo-bis{[<i>N</i>,<i>N</i>-bis(diphenylphosphinomethyl)-2-pyridinamine-κ^2^<i>P</i>,<i>P</i>']copper(I)} dichloromethane solvate
Zhang, Jun-Feng; Yu, Ming-Ming; Zhao, Xi-Juan; Ou, Xue-Mei; Fu, Wen-Fu; Acta Crystallographica Section E 62 (2006) m3498–m3499; doi:10.1107/S1600536806049701

data_2211483
_publ_section_title
;Di-\m-iodo-bis{[<i>N</i>,<i>N</i>-bis(diphenylphosphinomethyl)-2-pyridinamine-\k^2^<i>P</i>,<i>P</i>']copper(I)}
 dichloromethane solvate
;
_journal_coeditor_code           JH2042
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3498
_journal_page_last               m3499
_journal_paper_doi               10.1107/S1600536806049701
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 I2 (C31 H28 N2 P2)2], C H2 Cl2'
_chemical_formula_moiety         'C62 H56 Cu2 I2 N4 P4, C H2 Cl2'
_chemical_formula_sum            'C63 H58 Cl2 Cu2 I2 N4 P4'
_chemical_formula_weight         1446.79
_chemical_name_systematic
;
Di-\m-iodo-bis{[N,N-bis(diphenylphosphinomethyl)-2-pyridinamine-
\k^2^P,P']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                72.992(4)
_cell_angle_beta                 81.788(5)
_cell_angle_gamma                81.119(5)
_cell_formula_units_Z            1
_cell_length_a                   10.510(4)
_cell_length_b                   11.879(4)
_cell_length_c                   12.935(4)
_cell_measurement_reflns_used    3425
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.421
_cell_measurement_theta_min      2.44
_cell_volume                     1517.6(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7973
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  0.4441
_exptl_absorpt_correction_T_min  0.3429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.589
_refine_ls_extinction_coef       0.0052(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0366P)^2^+0.656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                4019
_reflns_number_total             5288
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2042.cif
_cod_data_source_block           I
_cod_database_code               2211483
_cod_database_fobs_code          2211483