#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/83/2208329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208329
loop_
_publ_author_name
'Yu, Qun'
'Tao, Ying'
'Li, Jian-Rong'
_publ_section_title
catena-Poly[[dibromomercury(II)]-μ-1,5-bis(benzylsulfanyl)pentane-κ²S:S']
_journal_coeditor_code           HB2009
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m613
_journal_page_last               m614
_journal_paper_doi               10.1107/S1600536806006088
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Hg Br2 (C19 H24 S2)]'
_chemical_formula_moiety         'C19 H24 Br2 Hg S2'
_chemical_formula_sum            'C19 H24 Br2 Hg S2'
_chemical_formula_weight         676.91
_chemical_name_systematic
;
catena-Poly[[dibromomercury(II)]-μ-1,5-bis(benzylsulfanyl)pentane-κ²S:S']
;
_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
_cell_angle_alpha                103.52(3)
_cell_angle_beta                 97.15(3)
_cell_angle_gamma                102.04(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6155(15)
_cell_length_b                   9.4568(19)
_cell_length_c                   16.227(3)
_cell_measurement_reflns_used    9068
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1092.7(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLEASE PROVIDE PROGRAM AND REFERENCE'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10800
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.89
_exptl_absorpt_correction_T_max  0.275
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.06
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.029
_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)+(0.0161P)²+0.7735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.052
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                4064
_reflns_number_total             4948
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2009.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Hg Hg1 0.84854(2) 0.69522(2) 0.735366(11) 0.05109(6) Uani d . 1
Br Br1 0.95417(7) 0.64024(6) 0.59189(3) 0.06823(14) Uani d . 1
Br Br2 0.88398(6) 0.54565(5) 0.84318(3) 0.06369(13) Uani d . 1
S S1 1.00986(14) 0.97243(12) 0.82465(7) 0.0485(2) Uani d . 1
S S2 1.50682(12) 1.70527(11) 0.69309(6) 0.0412(2) Uani d . 1
C C1 1.3347(6) 1.1863(6) 0.9903(3) 0.0598(12) Uani d . 1
H H1A 1.2244 1.1788 1.0099 0.072 Uiso calc R 1
C C2 1.4736(8) 1.3130(6) 1.0254(3) 0.0770(15) Uani d . 1
H H2A 1.4569 1.3908 1.0683 0.092 Uiso calc R 1
C C3 1.6361(8) 1.3251(7) 0.9974(4) 0.0823(17) Uani d . 1
H H3A 1.7294 1.4118 1.0207 0.099 Uiso calc R 1
C C4 1.6621(7) 1.2117(7) 0.9360(4) 0.0790(16) Uani d . 1
H H4A 1.7737 1.2199 0.9176 0.095 Uiso calc R 1
C C5 1.5235(7) 1.0836(6) 0.9005(3) 0.0641(13) Uani d . 1
H H5A 1.5427 1.0054 0.8587 0.077 Uiso calc R 1
C C6 1.3565(6) 1.0706(5) 0.9265(3) 0.0509(10) Uani d . 1
C C7 1.2046(7) 0.9322(5) 0.8853(3) 0.0698(14) Uani d . 1
H H7A 1.1637 0.8874 0.9298 0.084 Uiso calc R 1
H H7B 1.2510 0.8599 0.8467 0.084 Uiso calc R 1
C C8 1.1069(5) 1.0519(4) 0.7447(3) 0.0467(10) Uani d . 1
H H8A 1.2034 1.0046 0.7283 0.056 Uiso calc R 1
H H8B 1.0133 1.0284 0.6938 0.056 Uiso calc R 1
C C9 1.1841(5) 1.2201(4) 0.7745(3) 0.0483(10) Uani d . 1
H H9A 1.2850 1.2438 0.8223 0.058 Uiso calc R 1
H H9B 1.0907 1.2677 0.7949 0.058 Uiso calc R 1
C C10 1.2502(5) 1.2821(4) 0.7027(3) 0.0447(9) Uani d . 1
H H10A 1.1473 1.2635 0.6565 0.054 Uiso calc R 1
H H10B 1.3371 1.2291 0.6798 0.054 Uiso calc R 1
C C11 1.3399(5) 1.4494(5) 0.7318(3) 0.0473(10) Uani d . 1
H H11A 1.2566 1.5028 0.7582 0.057 Uiso calc R 1
H H11B 1.4488 1.4681 0.7747 0.057 Uiso calc R 1
C C12 1.3904(5) 1.5069(4) 0.6568(3) 0.0453(9) Uani d . 1
H H12A 1.2810 1.4925 0.6151 0.054 Uiso calc R 1
H H12B 1.4695 1.4507 0.6288 0.054 Uiso calc R 1
C C13 1.5058(5) 1.7458(5) 0.5891(3) 0.0484(10) Uani d . 1
H H13A 1.5617 1.6771 0.5533 0.058 Uiso calc R 1
H H13B 1.3804 1.7290 0.5608 0.058 Uiso calc R 1
C C14 1.6067(5) 1.9049(4) 0.5966(2) 0.0404(9) Uani d . 1
C C15 1.6002(6) 2.0253(5) 0.6608(3) 0.0546(11) Uani d . 1
H H15A 1.5359 2.0099 0.7044 0.065 Uiso calc R 1
C C16 1.6877(6) 2.1699(5) 0.6620(4) 0.0681(14) Uani d . 1
H H16A 1.6832 2.2507 0.7065 0.082 Uiso calc R 1
C C17 1.7804(6) 2.1933(6) 0.5978(4) 0.0723(16) Uani d . 1
H H17A 1.8371 2.2904 0.5977 0.087 Uiso calc R 1
C C18 1.7898(6) 2.0753(6) 0.5343(4) 0.0652(14) Uani d . 1
H H18A 1.8534 2.0914 0.4906 0.078 Uiso calc R 1
C C19 1.7059(5) 1.9316(5) 0.5339(3) 0.0530(11) Uani d . 1
H H19A 1.7161 1.8512 0.4908 0.064 Uiso calc R 1
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'
Br Br -0.2901 2.4595 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 Hg1 S1 . 109.66(4) n
Br1 Hg1 S2 1_445 103.53(4) n
Br2 Hg1 Br1 . 123.40(2) n
Br2 Hg1 S1 . 103.42(4) n
Br2 Hg1 S2 1_445 112.02(3) n
S1 Hg1 S2 1_445 103.19(5) n
C8 S1 C7 . 103.6(2) ?
C8 S1 Hg1 . 102.25(14) ?
C7 S1 Hg1 . 97.69(15) ?
C13 S2 C12 . 99.12(19) ?
C13 S2 Hg1 1_665 101.76(14) ?
C12 S2 Hg1 1_665 101.77(14) ?
C2 C1 C6 . 120.8(5) ?
C2 C1 H1A . 119.6 ?
C6 C1 H1A . 119.6 ?
C3 C2 C1 . 120.1(5) ?
C3 C2 H2A . 119.9 ?
C1 C2 H2A . 119.9 ?
C4 C3 C2 . 120.2(5) ?
C4 C3 H3A . 119.9 ?
C2 C3 H3A . 119.9 ?
C3 C4 C5 . 120.2(5) ?
C3 C4 H4A . 119.9 ?
C5 C4 H4A . 119.9 ?
C4 C5 C6 . 120.5(5) ?
C4 C5 H5A . 119.7 ?
C6 C5 H5A . 119.7 ?
C1 C6 C5 . 118.1(4) ?
C1 C6 C7 . 121.9(5) ?
C5 C6 C7 . 120.0(5) ?
C6 C7 S1 . 112.5(3) ?
C6 C7 H7A . 109.1 ?
S1 C7 H7A . 109.1 ?
C6 C7 H7B . 109.1 ?
S1 C7 H7B . 109.1 ?
H7A C7 H7B . 107.8 ?
C9 C8 S1 . 114.1(3) ?
C9 C8 H8A . 108.7 ?
S1 C8 H8A . 108.7 ?
C9 C8 H8B . 108.7 ?
S1 C8 H8B . 108.7 ?
H8A C8 H8B . 107.6 ?
C8 C9 C10 . 111.7(3) ?
C8 C9 H9A . 109.3 ?
C10 C9 H9A . 109.3 ?
C8 C9 H9B . 109.3 ?
C10 C9 H9B . 109.3 ?
H9A C9 H9B . 107.9 ?
C9 C10 C11 . 113.2(3) ?
C9 C10 H10A . 108.9 ?
C11 C10 H10A . 108.9 ?
C9 C10 H10B . 108.9 ?
C11 C10 H10B . 108.9 ?
H10A C10 H10B . 107.8 ?
C12 C11 C10 . 110.8(3) ?
C12 C11 H11A . 109.5 ?
C10 C11 H11A . 109.5 ?
C12 C11 H11B . 109.5 ?
C10 C11 H11B . 109.5 ?
H11A C11 H11B . 108.1 ?
C11 C12 S2 . 110.5(3) ?
C11 C12 H12A . 109.6 ?
S2 C12 H12A . 109.6 ?
C11 C12 H12B . 109.6 ?
S2 C12 H12B . 109.6 ?
H12A C12 H12B . 108.1 ?
C14 C13 S2 . 112.5(3) ?
C14 C13 H13A . 109.1 ?
S2 C13 H13A . 109.1 ?
C14 C13 H13B . 109.1 ?
S2 C13 H13B . 109.1 ?
H13A C13 H13B . 107.8 ?
C15 C14 C19 . 117.9(4) ?
C15 C14 C13 . 123.5(4) ?
C19 C14 C13 . 118.6(4) ?
C14 C15 C16 . 121.0(5) ?
C14 C15 H15A . 119.5 ?
C16 C15 H15A . 119.5 ?
C17 C16 C15 . 119.8(5) ?
C17 C16 H16A . 120.1 ?
C15 C16 H16A . 120.1 ?
C18 C17 C16 . 119.9(5) ?
C18 C17 H17A . 120.0 ?
C16 C17 H17A . 120.0 ?
C17 C18 C19 . 120.3(5) ?
C17 C18 H18A . 119.8 ?
C19 C18 H18A . 119.8 ?
C18 C19 C14 . 121.0(5) ?
C18 C19 H19A . 119.5 ?
C14 C19 H19A . 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 Br1 . 2.5323(8) yes
Hg1 Br2 . 2.5165(8) yes
Hg1 S1 . 2.6303(15) yes
Hg1 S2 1_445 2.6346(11) yes
S1 C8 . 1.804(4) ?
S1 C7 . 1.833(4) ?
S2 C13 . 1.815(4) ?
S2 C12 . 1.820(4) ?
S2 Hg1 1_665 2.6346(11) ?
C1 C2 . 1.372(7) ?
C1 C6 . 1.373(6) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.362(8) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.348(8) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.380(7) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.380(6) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.505(6) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.513(5) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.516(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.520(5) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.506(5) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.510(5) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.366(6) ?
C14 C19 . 1.379(6) ?
C15 C16 . 1.385(6) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.364(7) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.352(7) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.374(6) ?
C18 H18A . 0.9300 ?
C19 H19A . 0.9300 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
Br2 Hg1 S1 C8 . 146.20(14) ?
Br1 Hg1 S1 C8 . 12.87(14) ?
S2 Hg1 S1 C8 1_445 -96.94(14) ?
Br2 Hg1 S1 C7 . 40.38(19) ?
Br1 Hg1 S1 C7 . -92.95(19) ?
S2 Hg1 S1 C7 1_445 157.24(19) ?
C6 C1 C2 C3 . -0.3(8) ?
C1 C2 C3 C4 . -1.0(8) ?
C2 C3 C4 C5 . 0.8(8) ?
C3 C4 C5 C6 . 0.7(7) ?
C2 C1 C6 C5 . 1.7(6) ?
C2 C1 C6 C7 . -178.3(4) ?
C4 C5 C6 C1 . -1.9(6) ?
C4 C5 C6 C7 . 178.1(4) ?
C1 C6 C7 S1 . 65.0(5) ?
C5 C6 C7 S1 . -115.1(4) ?
C8 S1 C7 C6 . 59.5(4) ?
Hg1 S1 C7 C6 . 164.2(4) ?
C7 S1 C8 C9 . -88.2(3) y
Hg1 S1 C8 C9 . 170.7(3) ?
S1 C8 C9 C10 . -175.6(3) ?
C8 C9 C10 C11 . -176.3(3) ?
C9 C10 C11 C12 . -175.9(3) ?
C10 C11 C12 S2 . -177.5(3) ?
C13 S2 C12 C11 . -169.2(3) y
Hg1 S2 C12 C11 1_665 86.7(3) ?
C12 S2 C13 C14 . -176.2(3) ?
Hg1 S2 C13 C14 1_665 -72.1(3) ?
S2 C13 C14 C15 . -38.6(5) ?
S2 C13 C14 C19 . 143.8(3) ?
C19 C14 C15 C16 . 1.1(6) ?
C13 C14 C15 C16 . -176.5(4) ?
C14 C15 C16 C17 . 0.7(6) ?
C15 C16 C17 C18 . -1.4(7) ?
C16 C17 C18 C19 . 0.2(6) ?
C17 C18 C19 C14 . 1.8(6) ?
C15 C14 C19 C18 . -2.4(6) ?
C13 C14 C19 C18 . 175.4(3) ?
