#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/51/2005188.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_2005188
loop_
_publ_author_name
'Kubo, K.'
'Mori, A.'
'Kato, N.'
'Takeshita, H.'
_publ_section_title
;
 Preferential Coordination of Mercury(II) to Oxygen over Sulfur Atoms
 in a Tropone-Attached Dithiocrown Ether
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1656
_journal_page_last               1658
_journal_paper_doi               10.1107/S0108270196002077
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C17 H24 O5 S2, [Hg Cl2]'
_chemical_formula_moiety         'C17 H24 O5 S2, Hg Cl2'
_chemical_formula_sum            'C17 H24 Cl2 Hg O5 S2'
_chemical_formula_weight         644.00
_chemical_melting_point          481
_chemical_name_systematic
;
 5,8,11,14-tetraoxa-2,17-dithiabicyclo[16.4.1]tricosa-
1(22),18,20-trien-23-one HgCl₂ complex
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.84(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.749(4)
_cell_length_b                   8.025(2)
_cell_length_c                   15.115(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      42
_cell_measurement_theta_min      22
_cell_volume                     2262.4(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius FR590'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8566
_diffrn_reflns_theta_max         70.05
_diffrn_reflns_theta_min         4.74
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.316
_exptl_absorpt_correction_T_max  0.129
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1248
_exptl_crystal_size_rad          0.16
_refine_diff_density_max         2.441
_refine_diff_density_min         -2.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.136
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_obs          0.0635
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0768P)²+3.0658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1909
_refine_ls_wR_factor_obs         0.1600
_reflns_number_observed          3162
_reflns_number_total             4290
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ta1067.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0768P)^2^+3.0658P] 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^)+(0.0768P)^2^+3.0658P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Hg 1 .70531(2) -.00460(4) .54937(2) .0639(2) Uani d . Hg
S1 1 .81194(13) -.0606(5) .7307(2) .0884(7) Uani d . S
S2 1 .9093(2) .4460(5) .5677(3) .1217(12) Uani d . S
O1 1 .8473(4) .2597(11) .7086(6) .107(2) Uani d . O
O2 1 .6972(3) -0.3091(8) .6450(4) .081(2) Uani d . O
O3 1 .5920(3) -0.2216(8) .5059(4) .079(2) Uani d . O
O4 1 .6231(4) .0363(9) .3840(5) .077(2) Uani d . O
O5 1 .7229(4) .2895(10) .4470(4) .091(2) Uani d . O
Cl1 1 .62837(12) .1454(3) .6277(2) .0864(7) Uani d . Cl
Cl2 1 .78803(12) -0.1378(4) .4718(2) .0865(6) Uani d . Cl
C1 1 .8910(5) .1697(16) .6725(7) .092(3) Uani d . C
C2 1 .9354(5) .2503(13) .6089(6) .082(2) Uani d . C
C3 1 .9999(6) .1878(15) .5856(7) .092(3) Uani d . C
H3 1 1.0222(6) .2559(15) .5470(7) .111 Uiso calc R H
C4 1 1.0364(6) .046(2) .6085(8) .100(4) Uani d . C
H4 1 1.0830(6) .042(2) .5925(8) .120 Uiso calc R H
C5 1 1.0144(5) -.0916(18) .6521(7) .097(3) Uani d . C
H5 1 1.0474(5) -0.1779(18) .6618(7) .116 Uiso calc R H
C6 1 .9476(5) -0.1151(16) .6832(6) .088(3) Uani d . C
H6 1 .9388(5) -0.2228(16) .7021(6) .105 Uiso calc R H
C7 1 .8939(6) -.0056(13) .6900(7) .081(3) Uani d . C
C8 1 .8113(6) -0.2839(15) .7256(7) .098(3) Uani d . C
H8A 1 .8304(6) -0.3205(15) .6716(7) .117 Uiso calc R H
H8B 1 .8414(6) -0.3288(15) .7760(7) .117 Uiso calc R H
C9 1 .7366(6) -0.3465(18) .7269(8) .105(4) Uani d . C
H9A 1 .7372(6) -0.4660(18) .7365(8) .126 Uiso calc R H
H9B 1 .7144(6) -0.2943(18) .7750(8) .126 Uiso calc R H
C10 1 .6277(5) -0.3714(14) .6365(8) .093(3) Uani d . C
H10A 1 .5966(5) -0.2980(14) .6662(8) .111 Uiso calc R H
H10B 1 .6269(5) -0.4805(14) .6640(8) .111 Uiso calc R H
C11 1 .6019(6) -0.3837(12) .5419(8) .097(3) Uani d . C
H11A 1 .6366(6) -0.4439(12) .5106(8) .116 Uiso calc R H
H11B 1 .5570(6) -0.4443(12) .5347(8) .116 Uiso calc R H
C12 1 .5679(6) -0.2174(14) .4122(7) .090(3) Uani d . C
H12A 1 .5238(6) -0.2809(14) .4011(7) .108 Uiso calc R H
H12B 1 .6037(6) -0.2683(14) .3789(7) .108 Uiso calc R H
C13 1 .5552(5) -.0425(15) .3820(7) .080(3) Uani d . C
H13A 1 .5311(5) -.0407(15) .3221(7) .096 Uiso calc R H
H13B 1 .5254(5) .0150(15) .4210(7) .096 Uiso calc R H
C14 1 .6174(6) .2058(14) .3589(6) .087(3) Uani d . C
H14A 1 .5913(6) .2668(14) .4007(6) .104 Uiso calc R H
H14B 1 .5914(6) .2156(14) .3003(6) .104 Uiso calc R H
C15 1 .6912(5) .2774(15) .3581(6) .092(3) Uani d . C
H15A 1 .7200(5) .2060(15) .3240(6) .110 Uiso calc R H
H15B 1 .6885(5) .3868(15) .3307(6) .110 Uiso calc R H
C16 1 .7980(6) .3275(16) .4541(7) .098(3) Uani d . C
H16A 1 .8092(6) .3946(16) .4040(7) .118 Uiso calc R H
H16B 1 .8260(6) .2258(16) .4552(7) .118 Uiso calc R H
C17 1 .8144(6) .4215(15) .5387(9) .106(3) Uani d . C
H17A 1 .7939(6) .3629(15) .5863(9) .127 Uiso calc R H
H17B 1 .7921(6) .5306(15) .5328(9) .127 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 .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .3331 .5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .3639 .7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 '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
Cl1 Hg Cl2 175.71(9) yes
C7 S1 C8 103.7(5) yes
C2 S2 C17 102.9(5) yes
C10 O2 C9 114.1(7) yes
C11 O3 C12 114.5(8) yes
C14 O4 C13 112.4(8) yes
C15 O5 C16 113.6(7) yes
O1 C1 C7 119.9(11) yes
O1 C1 C2 117.6(11) yes
C7 C1 C2 122.3(10) yes
C3 C2 C1 124.6(10) yes
C3 C2 S2 117.1(9) yes
C1 C2 S2 118.0(7) yes
C4 C3 C2 132.1(11) yes
C3 C4 C5 129.1(10) yes
C4 C5 C6 126.5(11) yes
C7 C6 C5 129.8(12) yes
C6 C7 C1 129.9(11) yes
C6 C7 S1 123.1(9) yes
C1 C7 S1 106.9(8) yes
C9 C8 S1 109.8(9) yes
O2 C9 C8 109.1(8) yes
O2 C10 C11 109.1(8) yes
O3 C11 C10 109.3(8) yes
O3 C12 C13 110.4(8) yes
O4 C13 C12 107.4(8) yes
O4 C14 C15 109.1(9) yes
O5 C15 C14 108.5(7) yes
O5 C16 C17 106.7(9) yes
C16 C17 S2 112.1(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Hg Cl1 2.297(2) yes
Hg Cl2 2.301(2) yes
S1 C7 1.769(11) yes
S1 C8 1.794(13) yes
S2 C2 1.742(12) yes
S2 C17 1.800(12) yes
O1 C1 1.258(12) yes
O2 C10 1.389(11) yes
O2 C9 1.409(12) yes
O3 C11 1.415(11) yes
O3 C12 1.441(11) yes
O4 C14 1.414(12) yes
O4 C13 1.418(11) yes
O5 C15 1.416(11) yes
O5 C16 1.433(11) yes
C1 C7 1.431(15) yes
C1 C2 1.482(15) yes
C2 C3 1.387(13) yes
C3 C4 1.35(2) yes
C4 C5 1.37(2) yes
C5 C6 1.395(14) yes
C6 C7 1.348(14) yes
C8 C9 1.49(2) yes
C10 C11 1.465(15) yes
C12 C13 1.49(2) yes
C14 C15 1.499(13) yes
C16 C17 1.49(2) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Hg S1 3.255(3) yes
Hg S2 5.250(4) yes
Hg O1 4.009(8) yes
Hg O2 2.851(6) yes
Hg O3 2.774(6) yes
Hg O4 2.819(7) yes
Hg O5 2.860(8) yes
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
O1 C1 C2 C3 158.3(10) ?
C7 C1 C2 C3 -24.9(14) ?
O1 C1 C2 S2 -15.7(12) ?
C7 C1 C2 S2 161.0(8) ?
C17 S2 C2 C3 139.8(8) ?
C17 S2 C2 C1 -45.7(9) ?
C1 C2 C3 C4 2.8(18) ?
S2 C2 C3 C4 177.0(10) ?
C2 C3 C4 C5 11.(2) ?
C3 C4 C5 C6 -0.(2) ?
C4 C5 C6 C7 -11.(2) ?
C5 C6 C7 C1 -4.(2) ?
C5 C6 C7 S1 179.4(9) ?
O1 C1 C7 C6 -157.1(11) ?
C2 C1 C7 C6 26.3(17) ?
O1 C1 C7 S1 19.7(12) ?
C2 C1 C7 S1 -157.0(7) ?
C8 S1 C7 C6 -16.1(11) ?
C8 S1 C7 C1 166.8(7) ?
C7 S1 C8 C9 -160.1(8) yes
C10 O2 C9 C8 176.1(10) yes
S1 C8 C9 O2 71.2(12) yes
C9 O2 C10 C11 -158.2(10) yes
C12 O3 C11 C10 178.9(8) yes
O2 C10 C11 O3 -69.1(11) yes
C11 O3 C12 C13 176.9(8) yes
C14 O4 C13 C12 -178.2(8) yes
O3 C12 C13 O4 70.0(11) yes
C13 O4 C14 C15 -177.0(8) yes
C16 O5 C15 C14 169.3(10) yes
O4 C14 C15 O5 -70.1(11) yes
C15 O5 C16 C17 150.6(10) yes
O5 C16 C17 S2 169.5(8) yes
C2 S2 C17 C16 -76.7(10) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21186818
