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_7011937
_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            'C3 H6 F9 O12 S3 Tl'
_chemical_formula_weight         705.63
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 149.737(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.990(9)
_cell_length_b                   13.376(4)
_cell_length_c                   19.133(6)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      1.2
_cell_volume                     3481(3)
_computing_cell_refinement       'Cell (STOE, 1997a)'
_computing_data_collection       'Expose (STOE, 1997a)'
_computing_data_reduction
'Integrate(STOE, 1997a) & X-RED (STOE, 1997b)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7288
_diffrn_reflns_theta_full        20.92
_diffrn_reflns_theta_max         20.92
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    9.787
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 1.09 (STOE, 1997b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.595
_refine_diff_density_min         -2.226
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                1350
_reflns_number_total             1822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b206021n.txt
_cod_data_source_block           tl2d1
_cod_original_cell_volume        3481(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7011937