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_4320224
_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            'C188 H120 Hg2 N4 O42 P8 Re14'
_chemical_formula_weight         6362.62
_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
_cell_angle_alpha                81.9390(10)
_cell_angle_beta                 76.4790(10)
_cell_angle_gamma                89.014(2)
_cell_formula_units_Z            1
_cell_length_a                   15.9548(9)
_cell_length_b                   17.3419(10)
_cell_length_c                   18.1696(11)
_cell_measurement_temperature    198(2)
_cell_volume                     4839.0(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0973
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16042
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    10.431
_exptl_absorpt_correction_T_max  0.6912
_exptl_absorpt_correction_T_min  0.3109
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2942
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.452
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.176
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         7281
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.114
_refine_ls_restrained_S_obs      1.177
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_obs          0.0638
_refine_ls_shift/esd_max         0.047
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+24.7381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2031
_refine_ls_wR_factor_obs         0.1405
_reflns_number_observed          4154
_reflns_number_total             8996
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0011213_1.cif
_cod_data_source_block           '[PPN]4[(Re7C(CO)21Hg)2_[PPN]4[1]'
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+24.7381P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+24.7381P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320224