Host‒guest chemistry of the cluster [Hg3(μ-dppm)3]4+ [dppm = bis(diphenylphosphino)methane] with oxo- and fluoro-anions
Knoepfler-Mühlecker, Anna; Scheffter, Birgit; Kopacka, Holger; Wurst, Klaus; Peringer, Paul; Journal of the Chemical Society, Dalton Transactions  (1999) 2525–; doi:10.1039/a901327j

data_7027316
_publ_section_title
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 Host--guest chemistry of the cluster [Hg3(\m-dppm)3]4+
 [dppm&#x2005;=&#x2005;bis(diphenylphosphino)methane] with oxo- and
 fluoro-anions
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2525
_journal_paper_doi               10.1039/a901327j
_journal_year                    1999
_chemical_formula_sum            'C79 H78 F12 Hg3 O4 P6 Si2'
_chemical_formula_weight         2163.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.280(4)
_cell_length_b                   20.665(4)
_cell_length_c                   16.909(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.9
_cell_volume                     7785(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       Omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6390
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.134
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       quader
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         0.106
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0501P)^2^+23.2320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1133
_refine_ls_wR_factor_obs         0.0985
_reflns_number_observed          4111
_reflns_number_total             5702
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901327jsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'PSI-scan' changed to
'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0501P)^2^+23.2320P] 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^)+( 0.0501P)^2^+23.2320P]
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        7785.2(25)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7027316