Hexakis(dimethyl sulfoxide)mercury(II) Trifluoromethanesulfonate, a Standard for Solid-State ^199^Hg NMR
Hook, J. M.; Dean, P. A. W.; Hockless, D. C. R.; Acta Crystallographica Section C 51 (1995) 1547–1549; doi:10.1107/S010827019500196X

data_2003788
_publ_section_title
;
 Hexakis(dimethyl sulfoxide)mercury(II) Trifluoromethanesulfonate, a
 Standard for Solid-State ^199^Hg NMR
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1547
_journal_page_last               1549
_journal_paper_doi               10.1107/S010827019500196X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
The literature synthesis (Peringer, 1980) produced (1) in crystalline form
;
_chemical_formula_moiety         'C12 H36 Hg O6 S6,2(C F3 S O3)'
_chemical_formula_sum            'C14 H36 F6 Hg O12 S8'
_chemical_formula_weight         967.49
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.195(1)
_cell_length_b                   12.1952
_cell_length_c                   6.713(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      48.8
_cell_volume                     864.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1989)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1993)
;
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  'equatorial graphite'
_diffrn_radiation_source         'Rigaku RU200B rotating Cu anode'
_diffrn_radiation_type           CuKalpha
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  8.12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1498
_diffrn_reflns_theta_max         60.12
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -10.79
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.76
_exptl_absorpt_correction_T_max  0.354
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       block
_exptl_crystal_F_000             478.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.20
_refine_ls_extinction_coef       2E-6(2)
_refine_ls_extinction_method     'Zachariasen (1968) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.69
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         859
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.009F~o~^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0460
_reflns_number_observed          859
_reflns_number_total             869
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            hr1049.cif
_cod_data_source_block           James
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.009F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.009F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        864.6(2)
_cod_database_code               2003788