#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4305557
loop_
_publ_author_name
'Jonathan G. Melnick'
'Kevin Yurkerwich'
'Daniela Buccella'
'Wesley Sattler'
'Gerard Parkin'
_publ_section_title
;
Molecular Structures of Thimerosal (Merthiolate) and Other Arylthiolate
Mercury Alkyl Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6421
_journal_page_last               6426
_journal_paper_doi               10.1021/ic8005426
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C8 H10 Hg S'
_chemical_formula_weight         338.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 102.619(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.122(2)
_cell_length_b                   10.8929(11)
_cell_length_c                   7.5251(8)
_cell_measurement_reflns_used    5022
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.99
_cell_volume                     1769.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            6174
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    17.555
_exptl_absorpt_correction_T_max  0.2727
_exptl_absorpt_correction_T_min  0.0769
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.025
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(15)
_refine_ls_extinction_coef       0.00065(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0272
_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/[σ²(Fo²)+(0.0435P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                2873
_reflns_number_total             2928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8005426-file003_3.cif
_cod_data_source_block           shgets10
_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.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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 
;
_cod_original_cell_volume        1769.6(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4305557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.667448(18) 0.38488(3) 0.69271(4) 0.03848(11) Uani 1 1 d . . .
C1 C 0.6784(5) 0.1971(9) 0.6704(16) 0.050(2) Uani 1 1 d . . .
H1A H 0.7165 0.1819 0.6274 0.060 Uiso 1 1 calc R . .
H1B H 0.6838 0.1605 0.7918 0.060 Uiso 1 1 calc R . .
C10 C 0.6253(7) 0.1323(12) 0.543(2) 0.060(3) Uani 1 1 d . . .
H10A H 0.6342 0.0452 0.5411 0.090 Uiso 1 1 calc R . .
H10B H 0.6202 0.1659 0.4217 0.090 Uiso 1 1 calc R . .
H10C H 0.5874 0.1445 0.5864 0.090 Uiso 1 1 calc R . .
S1 S 0.65803(11) 0.5999(2) 0.7257(4) 0.0416(5) Uani 1 1 d . . .
C11 C 0.5927(4) 0.6510(7) 0.5584(12) 0.0306(16) Uani 1 1 d . . .
C12 C 0.5509(4) 0.5719(9) 0.4484(13) 0.0397(18) Uani 1 1 d . . .
H12A H 0.5559 0.4864 0.4604 0.048 Uiso 1 1 calc R . .
C13 C 0.5013(5) 0.6211(11) 0.3202(15) 0.047(2) Uani 1 1 d . . .
H13A H 0.4723 0.5684 0.2483 0.057 Uiso 1 1 calc R . .
C14 C 0.4948(4) 0.7462(11) 0.2985(14) 0.050(2) Uani 1 1 d . . .
H14A H 0.4619 0.7786 0.2101 0.060 Uiso 1 1 calc R . .
C15 C 0.5360(5) 0.8234(11) 0.4056(17) 0.053(3) Uani 1 1 d . . .
H15A H 0.5311 0.9089 0.3920 0.064 Uiso 1 1 calc R . .
C16 C 0.5854(4) 0.7752(9) 0.5355(12) 0.0427(19) Uani 1 1 d . . .
H16A H 0.6139 0.8287 0.6078 0.051 Uiso 1 1 calc R . .
Hg2 Hg 0.807181(14) 0.64425(3) 0.90243(2) 0.03860(11) Uani 1 1 d . . .
C2 C 0.8174(5) 0.8281(10) 0.8493(16) 0.048(2) Uani 1 1 d . . .
H2A H 0.8288 0.8718 0.9657 0.058 Uiso 1 1 calc R . .
H2B H 0.8520 0.8369 0.7880 0.058 Uiso 1 1 calc R . .
C20 C 0.7607(6) 0.8901(11) 0.733(2) 0.059(3) Uani 1 1 d . . .
H20A H 0.7692 0.9767 0.7207 0.089 Uiso 1 1 calc R . .
H20B H 0.7258 0.8810 0.7909 0.089 Uiso 1 1 calc R . .
H20C H 0.7509 0.8523 0.6136 0.089 Uiso 1 1 calc R . .
S2 S 0.79725(10) 0.4328(2) 0.9767(3) 0.0370(5) Uani 1 1 d . . .
C21 C 0.8571(4) 0.3561(7) 0.8960(12) 0.0306(16) Uani 1 1 d . . .
C22 C 0.9068(4) 0.4167(9) 0.8464(13) 0.0393(18) Uani 1 1 d . . .
H22A H 0.9095 0.5028 0.8537 0.047 Uiso 1 1 calc R . .
C23 C 0.9515(4) 0.3507(10) 0.7871(15) 0.046(2) Uani 1 1 d . . .
H23A H 0.9843 0.3923 0.7521 0.055 Uiso 1 1 calc R . .
C24 C 0.9490(4) 0.2235(11) 0.7782(14) 0.050(2) Uani 1 1 d . . .
H24A H 0.9802 0.1794 0.7391 0.060 Uiso 1 1 calc R . .
C25 C 0.9002(5) 0.1618(10) 0.8273(16) 0.050(2) Uani 1 1 d . . .
H25A H 0.8977 0.0757 0.8208 0.060 Uiso 1 1 calc R . .
C26 C 0.8552(4) 0.2295(9) 0.8859(12) 0.0411(18) Uani 1 1 d . . .
H26A H 0.8223 0.1878 0.9201 0.049 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Hg1 S1 178.1(3) . . ?
C10 C1 Hg1 114.9(8) . . ?
C11 S1 Hg1 108.1(3) . . ?
C16 C11 C12 119.4(8) . . ?
C16 C11 S1 116.9(7) . . ?
C12 C11 S1 123.7(6) . . ?
C11 C12 C13 119.3(9) . . ?
C14 C13 C12 120.5(10) . . ?
C15 C14 C13 120.0(9) . . ?
C14 C15 C16 120.0(10) . . ?
C11 C16 C15 120.8(9) . . ?
C2 Hg2 S2 177.7(3) . . ?
C20 C2 Hg2 115.5(8) . . ?
C21 S2 Hg2 105.0(3) . . ?
C26 C21 C22 118.2(8) . . ?
C26 C21 S2 118.1(6) . . ?
C22 C21 S2 123.7(7) . . ?
C23 C22 C21 120.1(9) . . ?
C22 C23 C24 121.0(9) . . ?
C23 C24 C25 119.7(9) . . ?
C26 C25 C24 118.8(10) . . ?
C21 C26 C25 122.3(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C1 2.071(10) . ?
Hg1 S1 2.369(2) . ?
C1 C10 1.517(17) . ?
S1 C11 1.786(9) . ?
C11 C16 1.369(12) . ?
C11 C12 1.396(13) . ?
C12 C13 1.399(13) . ?
C13 C14 1.376(16) . ?
C14 C15 1.366(17) . ?
C15 C16 1.400(14) . ?
Hg2 C2 2.064(11) . ?
Hg2 S2 2.392(3) . ?
C2 C20 1.522(16) . ?
S2 C21 1.781(8) . ?
C21 C26 1.381(12) . ?
C21 C22 1.402(12) . ?
C22 C23 1.374(13) . ?
C23 C24 1.388(15) . ?
C24 C25 1.390(15) . ?
C25 C26 1.385(13) . ?
