Tetramethylammonium Tris(thiobenzoato-<i>O</i>,<i>S</i>)mercury(II)
Vittal, J. J.; Dean, P. A. W.; Acta Crystallographica Section C 53 (1997) 409–410; doi:10.1107/S0108270196014692

data_2006055
_publ_section_title
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 Tetramethylammonium Tris(thiobenzoato-<i>O</i>,<i>S</i>)mercury(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              409
_journal_page_last               410
_journal_paper_doi               10.1107/S0108270196014692
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(C4 H12 N1) '[Hg (C7 H5 O1 S1)3]''
_chemical_formula_structural     '[(CH~3~)~4~N][Hg(SCOC~6~H~5~)~3~]'
_chemical_formula_sum            'C25 H27 Hg N O3 S3'
_chemical_formula_weight         686.25
_chemical_name_common            (Me~4~N)[Hg(SCOPh)~3~]
_chemical_name_systematic
;
 Tetramethylammonium Tris(thiobenzoato)mercury(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.480(2)
_cell_length_b                   15.846(3)
_cell_length_c                   15.140(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      11.6
_cell_volume                     2753.2(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8304
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0.87
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.843
_exptl_absorpt_correction_T_max  0.334
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type
'face indexing, Gaussian method (Siemens, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      1.67(5)
_exptl_crystal_density_method    'flotation in 1,2-dibromoethane/hexane'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.725
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_obs          0.0485
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0526P)^2^+5.4047P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1222
_refine_ls_wR_factor_obs         0.1037
_reflns_number_observed          2458
_reflns_number_total             3830
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1233.cif
_cod_data_source_block           NAHG
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0526P)^2^+5.4047P] 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^) +
(0.0526P)^2^+5.4047P] 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        2753.2(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006055