4-(Tri-<i>tert</i>-butoxysilylthiomercurio)benzoic acid
Jaroslaw Chojnacki; Agnieszka Walaszewska; Elke Baum; Wieslaw Wojnowski; Acta Crystallographica Section E 59 (2003) m125–m127; doi:10.1107/S1600536803004045

data_2202166
_publ_section_title
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 4-(Tri-<i>tert</i>-butoxysilylthiomercurio)benzoic acid
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m125
_journal_page_last               m127
_journal_paper_doi               10.1107/S1600536803004045
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Hg (C7 H5 O2) (C12 H27 O3 S Si)]'
_chemical_formula_moiety         'C19 H32 Hg O5 S Si'
_chemical_formula_sum            'C19 H32 Hg O5 S Si'
_chemical_formula_weight         601.19
_chemical_name_systematic
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4-(Tri-tert-butoxysilylthiomercurio)benzoic acid
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   22.5989(13)
_cell_length_b                   22.5989(13)
_cell_length_c                   39.015(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.5
_cell_volume                     19925(2)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics
'RESVIEW (Schwenck, 1998) and MERCURY (CCDC, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21819
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.334
_exptl_absorpt_correction_T_max  0.2926
_exptl_absorpt_correction_T_min  0.0897
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9472
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.868
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9345
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0222P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                5930
_reflns_number_total             9345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6014.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0222P)^2^] 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^)+(0.0222P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        19926(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2202166
_cod_database_fobs_code          2202166