#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:34:38 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/55/7055580.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_7055580
loop_
_publ_author_name
'Casas, José S.'
'Couce, María D.'
'García-Vega, Manuel'
'Sánchez, Agustín'
'Sordo, José'
'Vázquez López, Ezequiel M.'
_publ_section_title
;
 Phenylmercury(ii) sulfanylpropenoates: an example of symmetrization with
 the 3-(2-methoxyphenyl)-2-sulfanylpropenoato ligand
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6735
_journal_paper_doi               10.1039/C6NJ00624H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C22 H29 Hg N O3 S'
_chemical_formula_weight         588.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-24 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.613(4)
_cell_angle_beta                 95.651(4)
_cell_angle_gamma                109.288(4)
_cell_formula_units_Z            2
_cell_length_a                   9.977(3)
_cell_length_b                   10.614(3)
_cell_length_c                   12.809(3)
_cell_measurement_reflns_used    3966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.19
_cell_volume                     1152.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8905
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.791
_exptl_absorpt_correction_T_max  0.6861
_exptl_absorpt_correction_T_min  0.1425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2008/1; (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0279
_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)+(0.0297P)²+0.0590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                3444
_reflns_number_total             4102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00624h2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055579--7055582.cif.
;
_cod_original_cell_volume        1152.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Hg1 Hg 0.440517(19) 0.28256(2) 0.979783(15) 0.05844(9) Uani 1 1 d .
S1 S 0.50817(13) 0.48721(16) 1.16027(10) 0.0622(3) Uani 1 1 d .
C11 C 0.3397(5) 0.0899(5) 0.8277(4) 0.0578(12) Uani 1 1 d .
O2 O 0.9189(3) 0.5432(4) 1.1658(3) 0.0628(9) Uani 1 1 d .
O1 O 0.7181(3) 0.3693(4) 1.0333(3) 0.0601(8) Uani 1 1 d .
C3 C 0.7573(5) 0.5894(5) 1.3290(4) 0.0422(10) Uani 1 1 d .
H3 H 0.8562 0.6072 1.3481 0.051 Uiso 1 1 calc R
C4 C 0.6953(5) 0.6391(5) 1.4284(3) 0.0447(10) Uani 1 1 d .
C1 C 0.7820(5) 0.4739(5) 1.1304(4) 0.0483(11) Uani 1 1 d .
C2 C 0.6930(4) 0.5222(5) 1.2152(3) 0.0399(9) Uani 1 1 d .
C6 C 0.6803(6) 0.6646(6) 1.6219(4) 0.0644(14) Uani 1 1 d .
H6 H 0.7099 0.6523 1.6874 0.077 Uiso 1 1 calc R
C5 C 0.7399(5) 0.6231(5) 1.5284(4) 0.0507(11) Uani 1 1 d .
C9 C 0.5942(5) 0.7033(5) 1.4288(4) 0.0535(11) Uani 1 1 d .
H9 H 0.5650 0.7176 1.3644 0.064 Uiso 1 1 calc R
C12 C 0.2448(7) 0.0847(7) 0.7394(5) 0.0787(16) Uani 1 1 d .
H12 H 0.2298 0.1697 0.7482 0.094 Uiso 1 1 calc R
C7 C 0.5783(6) 0.7236(6) 1.6190(5) 0.0717(16) Uani 1 1 d .
H7 H 0.5370 0.7487 1.6817 0.086 Uiso 1 1 calc R
C13 C 0.1717(8) -0.0403(9) 0.6394(6) 0.105(2) Uani 1 1 d .
H13 H 0.1071 -0.0405 0.5818 0.126 Uiso 1 1 calc R
C16 C 0.3598(7) -0.0387(7) 0.8114(6) 0.0837(18) Uani 1 1 d .
H16 H 0.4242 -0.0392 0.8687 0.100 Uiso 1 1 calc R
C8 C 0.5357(6) 0.7465(6) 1.5241(4) 0.0652(14) Uani 1 1 d .
H8 H 0.4689 0.7902 1.5236 0.078 Uiso 1 1 calc R
C15 C 0.2837(9) -0.1681(7) 0.7089(9) 0.114(3) Uani 1 1 d .
H15 H 0.2945 -0.2553 0.6987 0.137 Uiso 1 1 calc R
C14 C 0.1937(10) -0.1627(10) 0.6247(8) 0.121(3) Uani 1 1 d .
H14 H 0.1462 -0.2465 0.5551 0.145 Uiso 1 1 calc R
O3 O 0.8401(4) 0.5603(4) 1.5240(3) 0.0614(9) Uani 1 1 d .
N1 N 0.8826(4) 0.2541(4) 0.8885(3) 0.0453(8) Uani 1 1 d .
H1A H 0.9514 0.3264 0.8791 0.054 Uiso 1 1 calc R
H1B H 0.8347 0.2966 0.9368 0.054 Uiso 1 1 calc R
C44 C 0.9593(6) 0.1887(6) 0.9468(5) 0.0635(14) Uani 1 1 d .
H44 H 1.0010 0.1314 0.8909 0.076 Uiso 1 1 calc R
C31 C 0.8945(7) 0.5471(7) 1.6252(5) 0.0819(17) Uani 1 1 d .
H31A H 0.9428 0.6434 1.6885 0.123 Uiso 1 1 calc R
H31B H 0.9629 0.5008 1.6102 0.123 Uiso 1 1 calc R
H31C H 0.8142 0.4881 1.6449 0.123 Uiso 1 1 calc R
C46 C 1.0820(6) 0.3103(8) 1.0465(5) 0.0824(18) Uani 1 1 d .
H46A H 1.1466 0.3740 1.0194 0.124 Uiso 1 1 calc R
H46B H 1.1355 0.2690 1.0810 0.124 Uiso 1 1 calc R
H46C H 1.0428 0.3660 1.1032 0.124 Uiso 1 1 calc R
C45 C 0.8505(8) 0.0860(9) 0.9824(8) 0.118(3) Uani 1 1 d .
H45A H 0.8004 0.1378 1.0302 0.177 Uiso 1 1 calc R
H45B H 0.9011 0.0504 1.0253 0.177 Uiso 1 1 calc R
H45C H 0.7806 0.0040 0.9145 0.177 Uiso 1 1 calc R
C41 C 0.7753(5) 0.1515(5) 0.7731(4) 0.0582(12) Uani 1 1 d .
H41 H 0.7019 0.0702 0.7817 0.070 Uiso 1 1 calc R
C42 C 0.6993(6) 0.2369(7) 0.7382(5) 0.0801(17) Uani 1 1 d .
H42A H 0.6631 0.2858 0.8010 0.120 Uiso 1 1 calc R
H42B H 0.6188 0.1702 0.6713 0.120 Uiso 1 1 calc R
H42C H 0.7676 0.3089 0.7200 0.120 Uiso 1 1 calc R
C43 C 0.8532(7) 0.0880(7) 0.6848(5) 0.0857(18) Uani 1 1 d .
H43A H 0.7850 0.0289 0.6100 0.129 Uiso 1 1 calc R
H43B H 0.8924 0.0279 0.7073 0.129 Uiso 1 1 calc R
H43C H 0.9317 0.1670 0.6811 0.129 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_3
C11 Hg1 S1 168.44(13) .
C11 Hg1 O1 112.88(15) .
S1 Hg1 O1 77.92(8) .
C11 Hg1 S1 94.29(15) 2_667
S1 Hg1 S1 90.35(5) 2_667
O1 Hg1 S1 86.80(8) 2_667
C2 S1 Hg1 102.84(14) .
C12 C11 C16 117.2(5) .
C12 C11 Hg1 120.0(4) .
C16 C11 Hg1 122.8(4) .
C1 O1 Hg1 115.2(3) .
C2 C3 C4 129.8(4) .
C9 C4 C5 117.7(4) .
C9 C4 C3 123.0(4) .
C5 C4 C3 119.2(4) .
O1 C1 O2 124.1(4) .
O1 C1 C2 119.6(4) .
O2 C1 C2 116.3(4) .
C3 C2 C1 118.7(4) .
C3 C2 S1 122.3(3) .
C1 C2 S1 119.0(3) .
C7 C6 C5 120.5(5) .
O3 C5 C6 123.8(4) .
O3 C5 C4 115.5(4) .
C6 C5 C4 120.6(4) .
C4 C9 C8 121.3(4) .
C13 C12 C11 122.4(7) .
C6 C7 C8 120.7(5) .
C14 C13 C12 119.5(8) .
C11 C16 C15 120.5(7) .
C7 C8 C9 119.2(5) .
C14 C15 C16 118.4(7) .
C13 C14 C15 121.9(8) .
C5 O3 C31 118.0(4) .
C44 N1 C41 117.1(4) .
C46 C44 N1 109.1(4) .
C46 C44 C45 112.9(5) .
N1 C44 C45 109.6(4) .
N1 C41 C42 107.7(4) .
N1 C41 C43 110.3(4) .
C42 C41 C43 112.6(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C11 2.076(5) .
Hg1 S1 2.3543(13) .
Hg1 O1 2.542(3) .
Hg1 S1 3.4691(16) 2_667
S1 C2 1.770(4) .
C11 C12 1.374(8) .
C11 C16 1.388(8) .
O2 C1 1.257(5) .
O1 C1 1.243(5) .
C3 C2 1.339(6) .
C3 C4 1.469(6) .
C4 C9 1.390(6) .
C4 C5 1.403(6) .
C1 C2 1.520(6) .
C6 C7 1.364(8) .
C6 C5 1.381(7) .
C5 O3 1.367(5) .
C9 C8 1.394(6) .
C12 C13 1.364(8) .
C7 C8 1.379(7) .
C13 C14 1.336(11) .
C16 C15 1.404(10) .
C15 C14 1.365(12) .
O3 C31 1.429(6) .
N1 C44 1.499(6) .
N1 C41 1.500(6) .
C44 C46 1.493(8) .
C44 C45 1.502(8) .
C41 C42 1.511(7) .
C41 C43 1.515(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O2 0.90 1.86 2.755(5) 170.8 2_767
N1 H1B O1 0.90 1.91 2.808(4) 174.7 .
