#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:34:38 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/55/7055581.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_7055581
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                101.7130(10)
_cell_angle_beta                 103.418(2)
_cell_angle_gamma                113.8760(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1999(8)
_cell_length_b                   11.0816(8)
_cell_length_c                   12.1792(10)
_cell_measurement_reflns_used    3966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.1
_cell_volume                     1154.21(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.890
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7138
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    6.779
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2008/1; (Sheldrick 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .09
_refine_diff_density_max         1.357
_refine_diff_density_min         -2.210
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                3739
_reflns_number_total             4985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00624h2.cif
_cod_data_source_block           4
_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_sg_symbol_H-M      P-1
_cod_database_code               7055581
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
Hg Hg 0.29069(3) 0.47460(2) 0.48470(2) 0.04747(10) Uani 1 1 d .
C111 C 0.0843(7) 0.3703(6) 0.3427(6) 0.0444(15) Uani 1 1 d .
C112 C -0.0547(8) 0.3258(7) 0.3608(7) 0.0606(19) Uani 1 1 d .
H112 H -0.0548 0.3481 0.4386 0.073 Uiso 1 1 calc R
C113 C -0.1916(9) 0.2502(8) 0.2677(9) 0.077(2) Uani 1 1 d .
H113 H -0.2830 0.2186 0.2827 0.093 Uiso 1 1 calc R
C114 C -0.1937(9) 0.2213(8) 0.1530(8) 0.074(2) Uani 1 1 d .
H114 H -0.2866 0.1723 0.0894 0.089 Uiso 1 1 calc R
C115 C -0.0600(9) 0.2641(7) 0.1313(7) 0.069(2) Uani 1 1 d .
H115 H -0.0617 0.2440 0.0528 0.083 Uiso 1 1 calc R
C116 C 0.0792(8) 0.3377(7) 0.2259(7) 0.0552(18) Uani 1 1 d .
H116 H 0.1700 0.3653 0.2102 0.066 Uiso 1 1 calc R
S S 0.49715(19) 0.55394(15) 0.66556(14) 0.0471(4) Uani 1 1 d .
O1 O 0.4517(5) 0.7398(4) 0.5276(4) 0.0542(11) Uani 1 1 d .
O2 O 0.5654(5) 0.9364(4) 0.6820(4) 0.0596(12) Uani 1 1 d .
C1 C 0.5241(7) 0.8095(6) 0.6366(6) 0.0438(15) Uani 1 1 d .
C2 C 0.5618(6) 0.7346(6) 0.7221(5) 0.0369(13) Uani 1 1 d .
C3 C 0.6512(7) 0.8128(6) 0.8371(6) 0.0420(15) Uani 1 1 d .
H3 H 0.6781 0.9071 0.8540 0.050 Uiso 1 1 calc R
C4 C 0.7145(7) 0.7799(6) 0.9406(5) 0.0418(14) Uani 1 1 d .
C5 C 0.8368(8) 0.8887(6) 1.0365(6) 0.0559(18) Uani 1 1 d .
H5 H 0.8722 0.9795 1.0342 0.067 Uiso 1 1 calc R
C6 C 0.9079(8) 0.8660(7) 1.1358(6) 0.0602(19) Uani 1 1 d .
H6 H 0.9914 0.9408 1.1984 0.072 Uiso 1 1 calc R
C7 C 0.8553(8) 0.7331(7) 1.1418(6) 0.0470(15) Uani 1 1 d .
C8 C 0.7317(8) 0.6248(6) 1.0509(6) 0.0495(16) Uani 1 1 d .
H8 H 0.6943 0.5350 1.0557 0.059 Uiso 1 1 calc R
C9 C 0.6611(7) 0.6469(6) 0.9509(6) 0.0459(15) Uani 1 1 d .
H9 H 0.5765 0.5716 0.8895 0.055 Uiso 1 1 calc R
O3 O 0.9350(6) 0.7216(5) 1.2433(4) 0.0635(13) Uani 1 1 d .
C71 C 0.8891(9) 0.5849(8) 1.2502(7) 0.072(2) Uani 1 1 d .
H71A H 0.7874 0.5466 1.2527 0.108 Uiso 1 1 calc R
H71B H 0.9584 0.5895 1.3214 0.108 Uiso 1 1 calc R
H71C H 0.8906 0.5262 1.1812 0.108 Uiso 1 1 calc R
N N 0.5291(6) 0.8744(5) 0.3591(5) 0.0386(12) Uani 1 1 d .
H0A H 0.491(8) 0.952(7) 0.355(6) 0.07(2) Uiso 1 1 d .
H0B H 0.513(7) 0.846(7) 0.407(6) 0.04(2) Uiso 1 1 d .
C11 C 0.6992(7) 0.9416(6) 0.3953(6) 0.0491(16) Uani 1 1 d .
H11 H 0.7282 0.9725 0.3306 0.059 Uiso 1 1 calc R
C12 C 0.7685(8) 1.0690(7) 0.5066(6) 0.0590(19) Uani 1 1 d .
H12A H 0.7317 1.1329 0.4899 0.088 Uiso 1 1 calc R
H12B H 0.8781 1.1144 0.5299 0.088 Uiso 1 1 calc R
H12C H 0.7397 1.0403 0.5704 0.088 Uiso 1 1 calc R
C13 C 0.7565(9) 0.8367(8) 0.4159(8) 0.078(3) Uani 1 1 d .
H13A H 0.7115 0.7584 0.3435 0.118 Uiso 1 1 calc R
H13B H 0.7277 0.8047 0.4785 0.118 Uiso 1 1 calc R
H13C H 0.8659 0.8815 0.4388 0.118 Uiso 1 1 calc R
C14 C 0.4371(8) 0.7551(6) 0.2431(6) 0.0534(17) Uani 1 1 d .
H14 H 0.4634 0.6799 0.2473 0.064 Uiso 1 1 calc R
C15 C 0.4733(10) 0.8032(9) 0.1409(7) 0.076(2) Uani 1 1 d .
H15A H 0.5800 0.8352 0.1536 0.115 Uiso 1 1 calc R
H15B H 0.4499 0.8783 0.1374 0.115 Uiso 1 1 calc R
H15C H 0.4130 0.7266 0.0669 0.115 Uiso 1 1 calc R
C16 C 0.2690(8) 0.7014(8) 0.2264(7) 0.072(2) Uani 1 1 d .
H16A H 0.2499 0.6717 0.2924 0.108 Uiso 1 1 calc R
H16B H 0.2080 0.6238 0.1531 0.108 Uiso 1 1 calc R
H16C H 0.2427 0.7749 0.2231 0.108 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
C111 Hg S 166.72(17)
C111 Hg O1 116.83(19)
S Hg O1 74.85(11)
C116 C111 C112 117.1(6)
C116 C111 Hg 121.2(5)
C112 C111 Hg 121.6(5)
C113 C112 C111 122.1(7)
C114 C113 C112 119.7(7)
C115 C114 C113 120.1(8)
C114 C115 C116 120.2(8)
C111 C116 C115 120.9(7)
C2 S Hg 104.4(2)
C1 O1 Hg 114.0(4)
O2 C1 O1 124.7(6)
O2 C1 C2 116.8(6)
O1 C1 C2 118.5(5)
C3 C2 C1 118.0(5)
C3 C2 S 122.8(5)
C1 C2 S 119.1(5)
C2 C3 C4 133.3(5)
C5 C4 C9 116.9(6)
C5 C4 C3 117.9(5)
C9 C4 C3 125.2(6)
C4 C5 C6 121.7(6)
C7 C6 C5 120.0(6)
C8 C7 C6 119.6(6)
C8 C7 O3 125.0(6)
C6 C7 O3 115.4(6)
C7 C8 C9 120.5(6)
C8 C9 C4 121.3(6)
C7 O3 C71 117.2(5)
C11 N C14 117.3(5)
N C11 C12 108.6(5)
N C11 C13 110.5(5)
C12 C11 C13 111.8(6)
N C14 C15 110.0(6)
N C14 C16 108.1(6)
C15 C14 C16 111.6(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Hg C111 2.071(6)
Hg S 2.3710(16)
Hg O1 2.584(4)
C111 C116 1.377(9)
C111 C112 1.388(9)
C112 C113 1.367(10)
C113 C114 1.362(12)
C114 C115 1.360(11)
C115 C116 1.390(10)
S C2 1.754(6)
O1 C1 1.252(7)
O2 C1 1.248(7)
C1 C2 1.532(8)
C2 C3 1.348(8)
C3 C4 1.463(8)
C4 C5 1.381(9)
C4 C9 1.393(8)
C5 C6 1.384(9)
C6 C7 1.373(9)
C7 C8 1.358(9)
C7 O3 1.373(7)
C8 C9 1.385(8)
O3 C71 1.421(8)
N C11 1.492(8)
N C14 1.499(8)
C11 C12 1.517(9)
C11 C13 1.534(9)
C14 C15 1.514(10)
C14 C16 1.516(10)
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
N H0B O1 0.73(6) 2.12(7) 2.846(7) 173(7) .
N H0A O2 1.08(8) 1.66(8) 2.723(7) 167(6) 2_676
