A Dinuclear Copper(I) Complex Containing a Bridging Chiral Tridentate Carbene Ligand
Sebastian Gischig; Antonio Togni; Organometallics 24 (2005) 203–205; doi:10.1021/om049097e

data_4060023
_publ_section_title
;
 A Dinuclear Copper(I) Complex Containing a Bridging Chiral Tridentate
 Carbene Ligand
;
_journal_name_full               Organometallics
_journal_page_first              203
_journal_page_last               205
_journal_paper_doi               10.1021/om049097e
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C51 H46 Cu2 Fe2 I2 N2 P2, 2(C Cl2 H2)'
_chemical_formula_sum            'C53 H48 Cl4 Cu2 Fe2 I2 N2 P2'
_chemical_formula_weight         1409.25
_chemical_name_common            '[Cu2I2(PCP)]'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 104.991(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.033(3)
_cell_length_b                   24.752(8)
_cell_length_c                   13.027(4)
_cell_measurement_reflns_used    10914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5015
_cell_measurement_theta_min      2.308
_cell_volume                     2813.6(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21989
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.62
_diffrn_source_type              MoK\a
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.5262
_exptl_absorpt_correction_T_min  0.1444
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs vers. 2.03'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.065(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9561
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0494P)^2^+1.9220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                8751
_reflns_number_total             9561
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4060023