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_4300072
_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            'C81 H56 Br2 Hg2 O20 P2 Re6 S2'
_chemical_formula_weight         3153.52
_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                107.5600(10)
_cell_angle_beta                 102.1990(10)
_cell_angle_gamma                113.8720(10)
_cell_formula_units_Z            1
_cell_length_a                   12.3703(7)
_cell_length_b                   13.8241(7)
_cell_length_c                   15.0331(8)
_cell_measurement_temperature    198(2)
_cell_volume                     2071.0(2)
_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  0.1368
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8203
_diffrn_reflns_theta_max         21.75
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    13.545
_exptl_absorpt_correction_T_max  0.6789
_exptl_absorpt_correction_T_min  0.1336
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.529
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platy
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.876
_refine_diff_density_min         -4.579
_refine_diff_density_rms         0.475
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_obs          0.0730
_refine_ls_shift/esd_max         0.018
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2051
_refine_ls_wR_factor_obs         0.1857
_reflns_number_observed          3733
_reflns_number_total             4822
_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^)+(0.1415P)^2^+0.0000P] 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^)+(0.1415P)^2^+0.0000P] 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        2070.9(2)
_cod_database_code               4300072