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_4064500
_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         '[Hg{C(PPh~3~)~2}~2~][Hg~2~I~6~]^.^1.5THF'
_chemical_formula_sum            'C80 H72 Hg3 I6 O1.5 P4'
_chemical_formula_weight         2544.43
_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                80.71(1)
_cell_angle_beta                 81.86(1)
_cell_angle_gamma                65.41(1)
_cell_formula_units_Z            2
_cell_length_a                   15.229(1)
_cell_length_b                   17.046(1)
_cell_length_c                   17.138(1)
_cell_measurement_reflns_used    20000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      1.48
_cell_volume                     3978.6(5)
_computing_cell_refinement       'IPDS II (Stoe)'
_computing_data_collection       'IPDS II (Stoe)'
_computing_data_reduction        'IPDS II (Stoe)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'IPDS II (Stoe)'
_diffrn_measurement_method       'IPDS II (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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.1363
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56430
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.226
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.605
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         15439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.605
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                8819
_reflns_number_total             15439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200145c_si_004.cif
_cod_data_source_block           pe137
_cod_original_cell_volume        3978.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C80 H72 Hg3 I6 O1.50 P4'
_cod_database_code               4064500