Synthesis and Characterization of the Dimercury(I)-Linked Compound [PPN]4[(Re7C(CO)21Hg)2]. Oxidative Cleavage of the Mercury-Mercury Bond Leading to Carbidoheptarhenate Complexes of Mercury(II), Including [PPN][Re7C(CO)21Hg(SC(NMe2)2)]
Chris A. Wright; Udo Brand; John R. Shapley; Inorganic Chemistry 40 (2001) 4896–4901; doi:10.1021/ic0011213

data_4320225
_publ_section_title
;
 Synthesis and Characterization of the Dimercury(I)-Linked Compound
 [PPN]4[(Re7C(CO)21Hg)2]. Oxidative Cleavage of the Mercury-Mercury Bond
 Leading to Carbidoheptarhenate Complexes of Mercury(II), Including
 [PPN][Re7C(CO)21Hg(SC(NMe2)2)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4896
_journal_page_last               4901
_journal_paper_doi               10.1021/ic0011213
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C63 H42 Hg N3 O22 P2 Re7 S'
_chemical_formula_weight         2790.99
_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                87.4510(10)
_cell_angle_beta                 78.0110(10)
_cell_angle_gamma                89.8950(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1239(3)
_cell_length_b                   15.5365(4)
_cell_length_c                   21.0417(5)
_cell_measurement_temperature    198(2)
_cell_volume                     3553.62(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23242
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    14.170
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2536
_refine_diff_density_max         4.066
_refine_diff_density_min         -2.584
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         16057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                9069
_reflns_number_total             16057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0011213_2.cif
_cod_data_source_block           '[PPN][Re7C(CO)21HgS=C(NMe2)2]_[PPN][7]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320225