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_7027321
_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            'C79 H78 Hg3 O12 P6 S4'
_chemical_formula_weight         2135.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 111.13(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.950(2)
_cell_length_b                   21.752(3)
_cell_length_c                   19.594(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      4.9
_cell_volume                     9521(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            9145
_diffrn_reflns_theta_max         21.50
_diffrn_reflns_theta_min         4.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.064
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6644
_refine_ls_number_restraints     24
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_refine_ls_restrained_S_obs      1.127
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_refine_ls_R_factor_obs          0.0628
_refine_ls_shift/esd_max         -0.031
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+107.1541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1810
_refine_ls_wR_factor_obs         0.1436
_reflns_number_observed          4783
_reflns_number_total             7469
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901327jsup1.cif
_cod_data_source_block           5
_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^)+(0.0698P)^2^+107.1541P] 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^)+(0.0698P)^2^+107.1541P] 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        9521.4(21)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7027321