Di-μ-iodo-bis[(acetonitrile-κ<i>N</i>)(triphenylphosphite-κ<i>P</i>)copper(I)]
Näther, Christian; Steinhoff, Tobias; Jeß, Inke; Acta Crystallographica Section E 59 (2003) m1041–m1043; doi:10.1107/S1600536803023304

data_2202391
_publ_section_title
Di-\m-iodo-bis[(acetonitrile-\k<i>N</i>)(triphenylphosphite-\k<i>P</i>)copper(I)]
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1041
_journal_page_last               m1043
_journal_paper_doi               10.1107/S1600536803023304
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu2 I2 (C2 H3 N)2 (C18 H15 O3 P)2]'
_chemical_formula_moiety         'C40 H36 Cu2 I2 N2 O6 P2'
_chemical_formula_sum            'C40 H36 Cu2 I2 N2 O6 P2'
_chemical_formula_weight         1083.53
_chemical_name_systematic
;
Di-\m-iodo-bis[(acetonitrile-\kN)(triphenylphosphite-\kP)copper(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.139(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0239(6)
_cell_length_b                   30.1204(16)
_cell_length_c                   8.4220(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      14
_cell_volume                     2120.4(2)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17645
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.580
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.662
_refine_ls_extinction_coef       0.0043(3)
_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   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0453P)^2^+0.0308P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                3559
_reflns_number_total             4082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6362.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202391
_cod_database_fobs_code          2202391