Structure and bonding of bisaquamercury(II) and trisaquathallium(III) trifluoromethanesulfonate
Alireza Molla-Abbassi; Lars Eriksson; János Mink; Ingmar Persson; Magnus Sandström; Mikhail Skripkin; Ann-Sofi Ullström; Patric Lindqvist-Reis; J. Chem. Soc., Dalton Trans.  (2002) 4357–4364; doi:10.1039/b206021n

data_7011936
_publ_section_title
;
 Structure and bonding of bisaquamercury(II) and trisaquathallium(III)
 trifluoromethanesulfonate
;
_journal_issue                   23
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4357
_journal_page_last               4364
_journal_paper_doi               10.1039/b206021n
_journal_year                    2002
_chemical_formula_sum            'C2 H4 F6 Hg O8 S2'
_chemical_formula_weight         534.76
_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-97
_cell_angle_alpha                98.339(7)
_cell_angle_beta                 98.779(7)
_cell_angle_gamma                96.104(7)
_cell_formula_units_Z            2
_cell_length_a                   7.878(3)
_cell_length_b                   7.977(3)
_cell_length_c                   9.831(4)
_cell_measurement_reflns_used    3726
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.0
_cell_volume                     598.9(4)
_computing_cell_refinement       'SMART (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT (Bruker,1995)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 11.4
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       \w-scan
_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  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3726
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    13.311
_exptl_absorpt_correction_T_max  0.2950
_exptl_absorpt_correction_T_min  0.0205
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 1.09 (STOE, 1997b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thin_slab
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.290
_refine_diff_density_min         -2.236
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       0.0060(14)
_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_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                2373
_reflns_number_total             2572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b206021n.txt
_cod_data_source_block           hg8m0207
_cod_database_code               7011936