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_7027318
_publ_section_title
;
 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            'C80 H70 F12 Hg3 O13 P6 S4'
_chemical_formula_weight         2383.19
_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                100.74(3)
_cell_angle_beta                 96.81(4)
_cell_angle_gamma                112.99(4)
_cell_formula_units_Z            2
_cell_length_a                   14.831(5)
_cell_length_b                   15.045(5)
_cell_length_c                   23.190(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      5.4
_cell_volume                     4574(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(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           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.299
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       prism
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.024
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.158
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_refine_ls_number_reflns         6403
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_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+186.9466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2137
_refine_ls_wR_factor_obs         0.1473
_reflns_number_observed          5261
_reflns_number_total             6887
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901327jsup1.cif
_cod_data_source_block           4MeOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+186.9466P] 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^)+(0.0247P)^2^+186.9466P] 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        4574.1(24)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027318