Carbidohexarhenate Cluster Cores Bicapped by Mercury with Acetate or Thiolate Ligands
Udo Brand; John R. Shapley; Inorganic Chemistry 39 (2000) 32–36; doi:10.1021/ic990722v

data_4300070
_publ_section_title
;
Carbidohexarhenate Cluster Cores Bicapped by Mercury with Acetate or
Thiolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              32
_journal_page_last               36
_journal_paper_doi               10.1021/ic990722v
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C71 H46 Hg2 O22 P2 Re6'
_chemical_formula_weight         2831.40
_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                113.2970(10)
_cell_angle_beta                 92.4060(10)
_cell_angle_gamma                110.7800(10)
_cell_formula_units_Z            1
_cell_length_a                   12.4969(3)
_cell_length_b                   12.8877(3)
_cell_length_c                   13.4070(3)
_cell_measurement_temperature    198(2)
_cell_volume                     1811.96(8)
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7877
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    14.315
_exptl_absorpt_correction_T_max  0.5823
_exptl_absorpt_correction_T_min  0.1202
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.595
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.011
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_obs          0.0339
_refine_ls_shift/esd_max         0.025
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+21.8772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_obs         0.0735
_reflns_number_observed          3966
_reflns_number_total             4715
_reflns_observed_criterion       >2sigma(I)
_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.

'_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^)+(0.0270P)^2^+21.8772P] 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^)+(0.0270P)^2^+21.8772P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1811.95(7)
_cod_database_code               4300070