#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004371.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_2004371
loop_
_publ_author_name
'Blake, A. J.'
'Parsons, S.'
'Radek, C.'
'Schröder, M.'
_publ_section_title
;
 catena-{[HgCl₂([18]aneS₂O₄)]HgCl₂} at 150K: a
 Redetermination and Reinterpretation
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              21
_journal_page_last               24
_journal_paper_doi               10.1107/S0108270195008717
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Hg2 Cl4 (C12 H24 O4 S2)]'
_chemical_formula_structural     '[C12 H24 Cl2 Hg O4 S2, Hg Cl2]n'
_chemical_formula_sum            'C12 H24 Cl4 Hg2 O4 S2'
_chemical_formula_weight         839.41
_chemical_name_systematic
;
catena-{1,4,7,10-tetraoxa-13,16-dithiacyclooctadecane-S,S'-mercury(II)-
bis(μ-chloro)-mercury(II)dichloride}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                92.45(3)
_cell_angle_beta                 95.02(3)
_cell_angle_gamma                105.78(4)
_cell_formula_units_Z            2
_cell_length_a                   8.269(4)
_cell_length_b                   11.310(5)
_cell_length_c                   12.332(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1102.9(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method
;
ω-2θ scans using on-line profile fitting (Clegg, 1981)
;
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4859
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.590
_exptl_absorpt_correction_T_max  0.020
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type
'semi-empirical, \y scans (SHELXTL; Sheldrick, 1992)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_description       tablet
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.109
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment
'H atoms riding on C atoms with U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_obs          0.0342
_refine_ls_shift/esd_max         -0.150
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.057P)²+2.17P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0933
_refine_ls_wR_factor_obs         0.0871
_reflns_number_observed          3585
_reflns_number_total             3886
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1033.cif
_cod_data_source_block           hgclso
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.057P)^2^+2.17P] 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^)+(0.057P)^2^+2.17P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1102.9(8)
_cod_database_code               2004371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Hg1 1 .11766(4) .36502(2) .45074(2) .03734(13) Uani d . Hg
Hg2 1 -0.35796(3) .16701(3) .44384(2) .03694(13) Uani d . Hg
Cl12 1 -.0331(2) .2088(2) .56426(14) .0373(4) Uani d . Cl
Cl21 1 -0.5073(2) .1339(2) .59634(15) .0410(4) Uani d . Cl
Cl11 1 .2669(3) .5536(2) .56653(15) .0424(4) Uani d . Cl
Cl22 1 -0.2626(2) .1662(2) .2727(2) .0411(4) Uani d . Cl
S1 1 .3166(2) .2458(2) .36280(14) .0330(4) Uani d . S
C2 1 .3283(9) .3199(6) .2352(6) .036(2) Uani d . C
H2A 1 .4122(9) .4017(6) .2478(6) .043 Uiso calc R H
H2B 1 .3707(9) .2704(6) .1822(6) .043 Uiso calc R H
C3 1 .1629(9) .3374(6) .1844(5) .0336(14) Uani d . C
H3A 1 .0812(9) .2550(6) .1691(5) .040 Uiso calc R H
H3B 1 .1832(9) .3735(6) .1134(5) .040 Uiso calc R H
S4 1 .0650(2) .4326(2) .26276(14) .0330(4) Uani d . S
C5 1 .2159(9) .5839(6) .2756(6) .037(2) Uani d . C
H5A 1 .1899(9) .6337(6) .3362(6) .044 Uiso calc R H
H5B 1 .3307(9) .5750(6) .2943(6) .044 Uiso calc R H
C6 1 .2137(10) .6507(6) .1726(6) .037(2) Uani d . C
H6A 1 .0973(10) .6534(6) .1488(6) .044 Uiso calc R H
H6B 1 .2868(10) .7363(6) .1855(6) .044 Uiso calc R H
O7 1 .2739(6) .5863(5) .0918(4) .0383(11) Uani d . O
C8 1 .2481(11) .6251(8) -.0149(6) .044(2) Uani d . C
H8A 1 .3056(11) .7140(8) -.0169(6) .052 Uiso calc R H
H8B 1 .1260(11) .6116(8) -.0365(6) .052 Uiso calc R H
C9 1 .3198(10) .5511(8) -.0908(6) .043(2) Uani d . C
H9A 1 .3059(10) .5771(8) -0.1659(6) .051 Uiso calc R H
H9B 1 .4421(10) .5658(8) -.0689(6) .051 Uiso calc R H
O10 1 .2365(7) .4238(5) -.0887(4) .0419(12) Uani d . O
C11 1 .2972(11) .3523(8) -0.1650(6) .045(2) Uani d . C
H11A 1 .4220(11) .3730(8) -0.1527(6) .054 Uiso calc R H
H11B 1 .2661(11) .3719(8) -0.2402(6) .054 Uiso calc R H
C12 1 .2233(11) .2187(8) -0.1526(6) .047(2) Uani d . C
H12A 1 .0991(11) .2005(8) -0.1539(6) .056 Uiso calc R H
H12B 1 .2483(11) .1700(8) -0.2145(6) .056 Uiso calc R H
O13 1 .2913(7) .1846(5) -.0530(4) .0434(12) Uani d . O
C14 1 .2386(12) .0535(8) -.0479(7) .049(2) Uani d . C
H14A 1 .2871(12) .0141(8) -0.1052(7) .058 Uiso calc R H
H14B 1 .1139(12) .0234(8) -.0610(7) .058 Uiso calc R H
C15 1 .2968(11) .0197(8) .0624(7) .046(2) Uani d . C
H15A 1 .2793(11) -.0704(8) .0621(7) .056 Uiso calc R H
H15B 1 .4187(11) .0608(8) .0810(7) .056 Uiso calc R H
O16 1 .2012(7) .0585(5) .1410(4) .0391(11) Uani d . O
C17 1 .2325(10) .0186(7) .2457(6) .040(2) Uani d . C
H17A 1 .3550(10) .0292(7) .2629(6) .048 Uiso calc R H
H17B 1 .1727(10) -.0698(7) .2477(6) .048 Uiso calc R H
C18 1 .1707(9) .0939(6) .3284(6) .037(2) Uani d . C
H18A 1 .1539(9) .0491(6) .3956(6) .044 Uiso calc R H
H18B 1 .0599(9) .1032(6) .2989(6) .044 Uiso calc R H
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'
Cl Cl 0.1484 0.1585 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl12 Hg1 Cl11 109.43(7) y
Cl12 Hg1 S4 136.22(6) y
Cl11 Hg1 S4 106.40(7) y
Cl12 Hg1 S1 100.42(7) y
Cl11 Hg1 S1 115.19(7) y
S4 Hg1 S1 86.06(6) y
Cl22 Hg2 Cl21 166.90(7) y
Cl22 Hg2 Cl12 95.87(7) y
Cl21 Hg2 Cl12 94.86(7) y
Hg1 Cl12 Hg2 96.07(7) y
C2 S1 C18 104.6(3) y
C2 S1 Hg1 96.9(2) y
C18 S1 Hg1 101.4(3) y
C3 C2 S1 115.3(5) y
C2 C3 S4 117.1(5) y
C3 S4 C5 104.6(3) y
C3 S4 Hg1 100.4(2) n
C5 S4 Hg1 99.6(2) n
C6 C5 S4 112.6(5) y
O7 C6 C5 107.6(6) y
C6 O7 C8 113.5(6) y
O7 C8 C9 107.5(6) y
O10 C9 C8 110.3(6) y
C9 O10 C11 111.0(6) y
O10 C11 C12 110.1(6) y
O13 C12 C11 110.4(7) y
C12 O13 C14 110.4(6) y
O13 C14 C15 109.8(7) y
O16 C15 C14 108.3(6) y
C17 O16 C15 112.8(6) y
O16 C17 C18 108.7(6) y
C17 C18 S1 112.7(5) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 S1 2.664(2) y
Hg1 S4 2.511(2) y
Hg1 Cl11 2.472(2) y
Hg1 Cl12 2.440(2) y
Hg2 Cl12 2.863(2) y
Hg2 Cl21 2.327(2) y
Hg2 Cl22 2.317(2) y
S1 C2 1.812(7) y
S1 C18 1.819(7) y
C2 C3 1.520(10) y
C3 S4 1.809(7) y
S4 C5 1.814(7) y
C5 C6 1.507(10) y
C6 O7 1.412(9) y
O7 C8 1.422(9) y
C8 C9 1.493(12) y
C9 O10 1.420(10) y
O10 C11 1.425(10) y
C11 C12 1.488(12) y
C12 O13 1.419(9) y
O13 C14 1.432(10) y
C14 C15 1.502(12) y
C15 O16 1.429(9) y
O16 C17 1.411(9) y
C17 C18 1.510(11) y
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
_geom_torsion_publ_flag
Cl11 Hg1 Cl12 Hg2 125.13(7) n
S4 Hg1 Cl12 Hg2 -18.07(10) n
S1 Hg1 Cl12 Hg2 -113.28(6) n
Cl22 Hg2 Cl12 Hg1 42.98(7) n
Cl21 Hg2 Cl12 Hg1 -144.55(7) n
Cl12 Hg1 S1 C2 149.8(2) n
Cl11 Hg1 S1 C2 -92.8(3) n
S4 Hg1 S1 C2 13.5(2) n
Cl12 Hg1 S1 C18 43.3(2) n
Cl11 Hg1 S1 C18 160.7(2) n
S4 Hg1 S1 C18 -93.0(2) n
C18 S1 C2 C3 61.8(6) y
Hg1 S1 C2 C3 -42.0(5) n
S1 C2 C3 S4 61.5(7) y
C2 C3 S4 C5 62.9(6) y
C2 C3 S4 Hg1 -40.0(5) n
Cl12 Hg1 S4 C3 -91.4(3) n
Cl11 Hg1 S4 C3 124.7(2) n
S1 Hg1 S4 C3 9.6(2) n
Cl12 Hg1 S4 C5 161.7(3) n
Cl11 Hg1 S4 C5 17.8(3) n
S1 Hg1 S4 C5 -97.3(3) n
C3 S4 C5 C6 76.9(6) y
Hg1 S4 C5 C6 -179.5(5) n
S4 C5 C6 O7 -66.8(7) y
C5 C6 O7 C8 168.5(6) y
C6 O7 C8 C9 179.1(6) y
O7 C8 C9 O10 60.4(8) y
C8 C9 O10 C11 176.9(6) y
C9 O10 C11 C12 173.5(6) y
O10 C11 C12 O13 -70.0(8) y
C11 C12 O13 C14 -172.0(7) y
C12 O13 C14 C15 -174.3(7) y
O13 C14 C15 O16 70.0(9) y
C14 C15 O16 C17 173.2(6) y
C15 O16 C17 C18 162.9(6) y
O16 C17 C18 S1 -78.7(7) y
C2 S1 C18 C17 61.4(6) y
Hg1 S1 C18 C17 161.7(5) n
