#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:29:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179973 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/67/7026777.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_7026777
loop_
_publ_author_name
'Park, In-Hyeok'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
 Preparation and characterisation of divalent hard and soft metal (M = Ca,
 Co, Cu, Zn, Cd, Hg and Pb) complexes of 1,10-dithia-18-crown-6:
 structural versatility.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9696
_journal_page_last               9704
_journal_paper_doi               10.1039/c0dt00696c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C36 H72 Hg2 O12 S6, 4(Cl O4)'
_chemical_formula_sum            'C36 H72 Cl4 Hg2 O28 S6'
_chemical_formula_weight         1688.28
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.226(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7113(19)
_cell_length_b                   10.0162(15)
_cell_length_c                   22.698(3)
_cell_measurement_reflns_used    7060
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.23
_cell_volume                     2852.5(7)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27911
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.867
_exptl_absorpt_correction_T_max  0.2140
_exptl_absorpt_correction_T_min  0.1691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.38
_refine_diff_density_max         2.845
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+2.0579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                5597
_reflns_number_total             6877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00696c.txt
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2852.4(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7026777
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_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 0.781155(15) 1.05718(2) 0.638440(9) 0.02802(9) Uani 1 1 d .
S1 S 0.82470(11) 1.03430(14) 0.75051(6) 0.0293(3) Uani 1 1 d .
S2 S 0.89761(13) 1.25599(18) 0.62271(7) 0.0427(4) Uani 1 1 d .
O1 O 0.5820(3) 1.0530(3) 0.67981(18) 0.0293(9) Uani 1 1 d .
O2 O 0.6572(3) 1.2749(4) 0.62464(17) 0.0328(9) Uani 1 1 d .
O3 O 0.9584(3) 0.9751(5) 0.5859(2) 0.0451(11) Uani 1 1 d .
O4 O 0.8809(3) 0.8068(4) 0.66724(17) 0.0361(9) Uani 1 1 d .
C1 C 0.7003(5) 1.0710(6) 0.7760(3) 0.0324(13) Uani 1 1 d .
H1A H 0.7060 1.0410 0.8180 0.039 Uiso 1 1 calc R
H1B H 0.6906 1.1691 0.7756 0.039 Uiso 1 1 calc R
C2 C 0.6014(5) 1.0085(6) 0.7405(3) 0.0327(13) Uani 1 1 d .
H2A H 0.6095 0.9102 0.7412 0.039 Uiso 1 1 calc R
H2B H 0.5390 1.0308 0.7597 0.039 Uiso 1 1 calc R
C3 C 0.5237(5) 1.1773(6) 0.6715(3) 0.0373(14) Uani 1 1 d .
H3A H 0.5455 1.2366 0.7062 0.045 Uiso 1 1 calc R
H3B H 0.4463 1.1599 0.6682 0.045 Uiso 1 1 calc R
C4 C 0.5466(5) 1.2426(6) 0.6161(3) 0.0381(14) Uani 1 1 d .
H4A H 0.5286 1.1814 0.5817 0.046 Uiso 1 1 calc R
H4B H 0.5032 1.3246 0.6080 0.046 Uiso 1 1 calc R
C5 C 0.6917(6) 1.3374(6) 0.5753(3) 0.0417(15) Uani 1 1 d .
H5A H 0.6446 1.4135 0.5613 0.050 Uiso 1 1 calc R
H5B H 0.6902 1.2732 0.5420 0.050 Uiso 1 1 calc R
C6 C 0.8035(6) 1.3853(6) 0.5960(3) 0.0467(17) Uani 1 1 d .
H6A H 0.8023 1.4512 0.6284 0.056 Uiso 1 1 calc R
H6B H 0.8288 1.4319 0.5624 0.056 Uiso 1 1 calc R
C7 C 0.9482(5) 1.2016(8) 0.5559(3) 0.0476(18) Uani 1 1 d .
H7A H 0.8881 1.1759 0.5246 0.057 Uiso 1 1 calc R
H7B H 0.9877 1.2754 0.5403 0.057 Uiso 1 1 calc R
C8 C 1.0198(5) 1.0860(8) 0.5712(3) 0.054(2) Uani 1 1 d .
H8A H 1.0556 1.0629 0.5369 0.065 Uiso 1 1 calc R
H8B H 1.0753 1.1085 0.6056 0.065 Uiso 1 1 calc R
C9 C 1.0235(5) 0.8673(9) 0.6131(3) 0.054(2) Uani 1 1 d .
H9A H 1.0702 0.8991 0.6495 0.065 Uiso 1 1 calc R
H9B H 1.0690 0.8324 0.5851 0.065 Uiso 1 1 calc R
C10 C 0.9508(5) 0.7597(7) 0.6288(3) 0.0442(16) Uani 1 1 d .
H10A H 0.9082 0.7246 0.5917 0.053 Uiso 1 1 calc R
H10B H 0.9942 0.6854 0.6485 0.053 Uiso 1 1 calc R
C11 C 0.9225(5) 0.7980(7) 0.7298(3) 0.0377(14) Uani 1 1 d .
H11A H 0.9903 0.8482 0.7388 0.045 Uiso 1 1 calc R
H11B H 0.9366 0.7036 0.7414 0.045 Uiso 1 1 calc R
C12 C 0.8407(5) 0.8567(6) 0.7640(3) 0.0362(14) Uani 1 1 d .
H12A H 0.8634 0.8409 0.8072 0.043 Uiso 1 1 calc R
H12B H 0.7715 0.8114 0.7518 0.043 Uiso 1 1 calc R
S3 S 0.65307(10) 0.93246(12) 0.56484(6) 0.0234(3) Uani 1 1 d .
O5 O 0.7275(3) 1.0987(4) 0.46665(18) 0.0302(8) Uani 1 1 d .
O6 O 0.5409(3) 1.2543(4) 0.44720(16) 0.0274(8) Uani 1 1 d .
C13 C 0.7187(5) 0.8788(6) 0.5032(3) 0.0302(12) Uani 1 1 d .
H13A H 0.7969 0.8815 0.5156 0.036 Uiso 1 1 calc R
H13B H 0.6980 0.7858 0.4922 0.036 Uiso 1 1 calc R
C14 C 0.6873(5) 0.9692(5) 0.4501(3) 0.0296(12) Uani 1 1 d .
H14A H 0.7179 0.9359 0.4154 0.035 Uiso 1 1 calc R
H14B H 0.6087 0.9720 0.4390 0.035 Uiso 1 1 calc R
C15 C 0.7075(4) 1.1923(6) 0.4192(3) 0.0323(13) Uani 1 1 d .
H15A H 0.7409 1.1593 0.3854 0.039 Uiso 1 1 calc R
H15B H 0.7424 1.2778 0.4327 0.039 Uiso 1 1 calc R
C17 C 0.4409(4) 1.3154(5) 0.4300(3) 0.0302(12) Uani 1 1 d .
H17A H 0.4501 1.3941 0.4049 0.036 Uiso 1 1 calc R
H17B H 0.4146 1.3477 0.4662 0.036 Uiso 1 1 calc R
C18 C 0.3580(4) 1.2252(5) 0.3959(2) 0.0268(11) Uani 1 1 d .
H18A H 0.3770 1.2065 0.3561 0.032 Uiso 1 1 calc R
H18B H 0.2882 1.2712 0.3900 0.032 Uiso 1 1 calc R
C16 C 0.5909(4) 1.2183(6) 0.3971(2) 0.0295(12) Uani 1 1 d .
H16A H 0.5829 1.2917 0.3674 0.035 Uiso 1 1 calc R
H16B H 0.5569 1.1373 0.3776 0.035 Uiso 1 1 calc R
Cl1 Cl 0.27398(11) 1.51050(14) 0.24409(6) 0.0319(3) Uani 1 1 d .
O7 O 0.3563(4) 1.5922(5) 0.2262(2) 0.0539(13) Uani 1 1 d .
O8 O 0.2345(5) 1.4235(5) 0.1952(2) 0.0620(16) Uani 1 1 d .
O9 O 0.3181(6) 1.4356(5) 0.2948(3) 0.0682(17) Uani 1 1 d .
O10 O 0.1929(4) 1.5989(7) 0.2573(2) 0.0660(15) Uani 1 1 d .
Cl2 Cl 0.19994(14) 1.42650(13) 0.56274(7) 0.0372(3) Uani 1 1 d .
O11 O 0.2099(5) 1.3102(5) 0.5987(2) 0.0677(16) Uani 1 1 d .
O12 O 0.1378(5) 1.3927(6) 0.5055(2) 0.0668(16) Uani 1 1 d .
O13 O 0.1455(4) 1.5265(5) 0.5907(2) 0.0547(13) Uani 1 1 d .
O14 O 0.3002(4) 1.4727(5) 0.5531(3) 0.0700(17) Uani 1 1 d .
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'
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'
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'
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_1
_geom_angle_site_symmetry_3
S3 Hg1 S1 130.40(4) . .
S3 Hg1 S2 129.47(5) . .
S1 Hg1 S2 100.03(5) . .
S3 Hg1 O2 91.20(9) . .
S1 Hg1 O2 102.79(9) . .
S2 Hg1 O2 71.98(10) . .
S3 Hg1 O3 92.92(10) . .
S1 Hg1 O3 109.68(10) . .
S2 Hg1 O3 69.37(11) . .
O2 Hg1 O3 132.76(13) . .
S3 Hg1 O1 72.00(9) . .
S1 Hg1 O1 74.24(9) . .
S2 Hg1 O1 128.96(8) . .
O2 Hg1 O1 60.76(11) . .
O3 Hg1 O1 161.14(12) . .
S3 Hg1 O4 86.03(9) . .
S1 Hg1 O4 70.74(9) . .
S2 Hg1 O4 118.43(9) . .
O2 Hg1 O4 168.12(12) . .
O3 Hg1 O4 59.01(13) . .
O1 Hg1 O4 107.45(11) . .
C1 S1 C12 103.1(3) . .
C1 S1 Hg1 104.0(2) . .
C12 S1 Hg1 105.1(2) . .
C6 S2 C7 103.8(3) . .
C6 S2 Hg1 103.9(2) . .
C7 S2 Hg1 100.0(2) . .
C2 O1 C3 113.6(4) . .
C2 O1 Hg1 107.3(3) . .
C3 O1 Hg1 114.2(3) . .
C5 O2 C4 114.7(5) . .
C5 O2 Hg1 101.6(3) . .
C4 O2 Hg1 112.3(3) . .
C8 O3 C9 112.7(5) . .
C8 O3 Hg1 112.0(4) . .
C9 O3 Hg1 118.6(3) . .
C10 O4 C11 114.8(4) . .
C10 O4 Hg1 116.8(4) . .
C11 O4 Hg1 111.2(3) . .
C2 C1 S1 116.1(4) . .
O1 C2 C1 112.6(5) . .
O1 C3 C4 108.9(5) . .
O2 C4 C3 107.9(5) . .
O2 C5 C6 107.0(5) . .
C5 C6 S2 114.8(4) . .
C8 C7 S2 108.9(5) . .
O3 C8 C7 109.0(5) . .
O3 C9 C10 107.9(5) . .
O4 C10 C9 112.1(5) . .
O4 C11 C12 108.0(4) . .
C11 C12 S1 111.3(4) . .
C13 S3 C18 101.5(3) . 3_676
C13 S3 Hg1 109.5(2) . .
C18 S3 Hg1 101.59(18) 3_676 .
C15 O5 C14 112.9(4) . .
C17 O6 C16 112.5(4) . .
C14 C13 S3 110.0(4) . .
O5 C14 C13 107.3(5) . .
O5 C15 C16 114.4(4) . .
O6 C17 C18 114.1(4) . .
C17 C18 S3 111.8(4) . 3_676
O6 C16 C15 108.4(4) . .
O9 Cl1 O10 111.4(4) . .
O9 Cl1 O8 110.6(3) . .
O10 Cl1 O8 111.3(4) . .
O9 Cl1 O7 108.7(4) . .
O10 Cl1 O7 106.8(4) . .
O8 Cl1 O7 107.9(3) . .
O14 Cl2 O11 111.2(4) . .
O14 Cl2 O13 110.8(3) . .
O11 Cl2 O13 109.1(3) . .
O14 Cl2 O12 108.4(4) . .
O11 Cl2 O12 108.1(3) . .
O13 Cl2 O12 109.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S3 2.4758(14) .
Hg1 S1 2.5255(15) .
Hg1 S2 2.5404(15) .
Hg1 O2 2.679(4) .
Hg1 O3 2.835(4) .
Hg1 O1 2.837(4) .
Hg1 O4 2.838(4) .
S1 C1 1.807(6) .
S1 C12 1.811(6) .
S2 C6 1.801(8) .
S2 C7 1.824(7) .
O1 C2 1.431(7) .
O1 C3 1.446(7) .
O2 C5 1.413(7) .
O2 C4 1.426(7) .
O3 C8 1.427(8) .
O3 C9 1.438(9) .
O4 C10 1.423(7) .
O4 C11 1.436(7) .
C1 C2 1.516(8) .
C3 C4 1.486(9) .
C5 C6 1.502(10) .
C7 C8 1.480(11) .
C9 C10 1.499(10) .
C11 C12 1.513(8) .
S3 C13 1.821(5) .
S3 C18 1.830(5) 3_676
O5 C15 1.420(7) .
O5 C14 1.423(6) .
O6 C17 1.408(6) .
O6 C16 1.435(6) .
C13 C14 1.509(8) .
C15 C16 1.510(8) .
C17 C18 1.503(8) .
C18 S3 1.830(5) 3_676
Cl1 O9 1.412(5) .
Cl1 O10 1.426(5) .
Cl1 O8 1.437(5) .
Cl1 O7 1.437(5) .
Cl2 O14 1.406(5) .
Cl2 O11 1.416(5) .
Cl2 O13 1.423(5) .
Cl2 O12 1.449(5) .
