Syntheses and Crystal Structures of [Hg{C(PPh3)2}2][Hg2I6] and [Cu{C(PPh3)2}2]I and Comparative Theoretical Study of Carbene Complexes [M(NHC)2] with Carbone Complexes [M{C(PH3)2}2] (M = Cu+, Ag+, Au+, Zn2+, Cd2+, Hg2+)
Petz, Wolfgang; Neumüller, Bernhard; Klein, Susanne; Frenking, Gernot; Organometallics 30 (2011) 3330–; doi:10.1021/om200145c

data_4064501
_publ_section_title
;
 Syntheses and Crystal Structures of [Hg{C(PPh3)2}2][Hg2I6] and
 [Cu{C(PPh3)2}2]I and Comparative Theoretical Study of Carbene Complexes
 [M(NHC)2] with Carbone Complexes [M{C(PH3)2}2] (M = Cu+, Ag+, Au+, Zn2+,
 Cd2+, Hg2+)
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3330
_journal_paper_doi               10.1021/om200145c
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         '[Cu{C(PPh~3~)~2~}~2~]I^.^2THF'
_chemical_formula_sum            'C82 H76 Cu I O2 P4'
_chemical_formula_weight         1407.75
_chemical_name_systematic
;
 ?
;
_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                75.00(1)
_cell_angle_beta                 78.97(1)
_cell_angle_gamma                82.03(1)
_cell_formula_units_Z            2
_cell_length_a                   11.949(1)
_cell_length_b                   14.736(1)
_cell_length_c                   20.854(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      1.74
_cell_volume                     3465.9(5)
_computing_cell_refinement       'IPDS I (Stoe)'
_computing_data_collection       'IPDS I (Stoe)'
_computing_data_reduction        'IPDS I (Stoe)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 SIR-92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla, Polidori,
        Camalli, 1992)
;
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'IPDS I (Stoe)'
_diffrn_measurement_method       'IPDS I (Stoe)'
_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  0.1084
_diffrn_reflns_av_sigmaI/netI    0.2305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34323
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.690
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         12657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.690
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                5059
_reflns_number_total             12657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200145c_si_004.cif
_cod_data_source_block           pe145
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064501