Tetrameric dichloro(trimethylammonio-<i>p</i>-toluenesulfonamidate)mercury(II)
Muir, Kenneth W.; Morris, David G.; Chii, Cindy Ong Woei; Acta Crystallographica Section C 60 (2004) m60–m62; doi:10.1107/S0108270103028464

data_2013882
_publ_section_title
;
 Tetrameric
 dichloro(trimethylammonio-<i>p</i>-toluenesulfonamidate)mercury(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m60
_journal_page_last               m62
_journal_paper_doi               10.1107/S0108270103028464
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Hg4 Cl8 (C10 H16 N2 O2 S)4]'
_chemical_formula_moiety         'C40 H64 Cl8 Hg4 N8 O8 S4'
_chemical_formula_sum            'C40 H64 Cl8 Hg4 N8 O8 S4'
_chemical_formula_weight         1999.2
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.3241(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.99480(10)
_cell_length_b                   21.6336(2)
_cell_length_c                   17.29570(10)
_cell_measurement_reflns_used    12596
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      1.0
_cell_volume                     2986.37(5)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'CCD; rotation images; thick slice'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            59772
_diffrn_reflns_theta_full        35.0
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    10.8
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'quadrature algorithm in WinGX KappaCCD processing package (Farrugia, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.54
_refine_diff_density_min         -3.59
_refine_ls_extinction_coef       0.00064(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         12956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.037P)^2^+2.14P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                11417
_reflns_number_total             12956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1143.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013882
_cod_database_fobs_code          2013882