#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:57:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179086 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304886.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_4304886
loop_
_publ_author_name
'So Young Lee'
'Sunhong Park'
'Hyun Jee Kim'
'Jong Hwa Jung'
'Shim Sung Lee'
_publ_section_title
;
Ligand- and Anion-Directed Assembly of Exo-Coordinated Mercury(II) Halide
Complexes with O2S2-Donor Macrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1913
_journal_page_last               1915
_journal_paper_doi               10.1021/ic702496e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C20 H24 Cl2 Hg O2 S2'
_chemical_formula_weight         632.00
_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
_cell_angle_alpha                107.791(2)
_cell_angle_beta                 98.997(2)
_cell_angle_gamma                114.183(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4924(10)
_cell_length_b                   11.5543(13)
_cell_length_c                   12.3437(14)
_cell_measurement_reflns_used    3194
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.16
_cell_volume                     1112.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6152
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    7.358
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_process_details
;
 Ratio of minimum to maximum apparent transmission:  0.476482
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.221
_refine_diff_density_min         -3.815
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+3.1217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4062
_reflns_number_total             4640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702496e-file015.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304886
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg -0.41207(3) 0.48951(3) 0.15557(3) 0.02692(13) Uani 1 1 d . . .
Cl1 Cl -0.2045(3) 0.7096(2) 0.3094(2) 0.0370(5) Uani 1 1 d . . .
Cl2 Cl -0.4513(3) 0.3604(2) -0.05748(19) 0.0294(4) Uani 1 1 d . . .
S1 S 0.3262(2) 0.35105(18) 0.19752(17) 0.0212(4) Uani 1 1 d . . .
S2 S -0.2564(2) 0.33887(19) 0.21241(17) 0.0221(4) Uani 1 1 d . . .
O1 O -0.1526(7) 0.2136(6) 0.4169(6) 0.0319(13) Uani 1 1 d . . .
O2 O 0.0262(7) 0.0654(6) 0.1770(6) 0.0294(12) Uani 1 1 d . . .
C1 C -0.1354(10) 0.1023(8) 0.4331(8) 0.0276(16) Uani 1 1 d . . .
H1A H -0.2415 0.0152 0.3954 0.033 Uiso 1 1 calc R . .
H1B H -0.0954 0.1244 0.5197 0.033 Uiso 1 1 calc R . .
C2 C -0.0122(10) 0.0867(8) 0.3727(8) 0.0269(16) Uani 1 1 d . . .
H2A H 0.0844 0.1791 0.3986 0.032 Uiso 1 1 calc R . .
H2B H 0.0244 0.0269 0.3971 0.032 Uiso 1 1 calc R . .
C3 C -0.0891(9) 0.0225(8) 0.2374(8) 0.0272(16) Uani 1 1 d . . .
H3A H -0.1436 -0.0800 0.2080 0.033 Uiso 1 1 calc R . .
H3B H -0.1738 0.0485 0.2170 0.033 Uiso 1 1 calc R . .
C4 C 0.1327(10) 0.0147(7) 0.1653(7) 0.0247(15) Uani 1 1 d . . .
C5 C 0.1305(11) -0.0899(9) 0.1992(9) 0.0347(19) Uani 1 1 d . . .
H5A H 0.0540 -0.1296 0.2361 0.042 Uiso 1 1 calc R . .
C6 C 0.2440(13) -0.1361(10) 0.1778(10) 0.042(2) Uani 1 1 d . . .
H6A H 0.2431 -0.2083 0.1998 0.050 Uiso 1 1 calc R . .
C7 C 0.3562(11) -0.0779(9) 0.1254(9) 0.038(2) Uani 1 1 d . . .
H7A H 0.4333 -0.1087 0.1126 0.045 Uiso 1 1 calc R . .
C8 C 0.3560(10) 0.0254(8) 0.0916(8) 0.0321(19) Uani 1 1 d . . .
H8A H 0.4335 0.0652 0.0555 0.039 Uiso 1 1 calc R . .
C9 C 0.2440(9) 0.0723(8) 0.1096(8) 0.0263(16) Uani 1 1 d . . .
C10 C 0.2370(9) 0.1809(7) 0.0695(7) 0.0258(16) Uani 1 1 d . . .
H10A H 0.1219 0.1507 0.0282 0.031 Uiso 1 1 calc R . .
H10B H 0.2972 0.1903 0.0112 0.031 Uiso 1 1 calc R . .
C11 C 0.1890(9) 0.4167(8) 0.1587(8) 0.0265(16) Uani 1 1 d . . .
H11A H 0.2435 0.5186 0.2058 0.032 Uiso 1 1 calc R . .
H11B H 0.1637 0.3983 0.0723 0.032 Uiso 1 1 calc R . .
C12 C 0.0299(9) 0.3468(8) 0.1851(9) 0.0292(17) Uani 1 1 d . . .
H12A H -0.0319 0.2469 0.1300 0.035 Uiso 1 1 calc R . .
H12B H 0.0559 0.3540 0.2686 0.035 Uiso 1 1 calc R . .
C13 C -0.0753(9) 0.4150(8) 0.1693(8) 0.0264(16) Uani 1 1 d . . .
H13A H -0.1090 0.4013 0.0843 0.032 Uiso 1 1 calc R . .
H13B H -0.0110 0.5162 0.2198 0.032 Uiso 1 1 calc R . .
C14 C -0.1644(9) 0.4309(8) 0.3765(7) 0.0258(16) Uani 1 1 d . . .
H14A H -0.0569 0.4360 0.4009 0.031 Uiso 1 1 calc R . .
H14B H -0.1465 0.5271 0.4016 0.031 Uiso 1 1 calc R . .
C15 C -0.2724(10) 0.3581(8) 0.4393(7) 0.0267(16) Uani 1 1 d . . .
C16 C -0.3808(11) 0.3969(9) 0.4784(8) 0.0338(19) Uani 1 1 d . . .
H16A H -0.3894 0.4711 0.4657 0.041 Uiso 1 1 calc R . .
C17 C -0.4779(12) 0.3290(10) 0.5363(10) 0.041(2) Uani 1 1 d . . .
H17A H -0.5543 0.3553 0.5609 0.050 Uiso 1 1 calc R . .
C18 C -0.4640(11) 0.2261(9) 0.5577(9) 0.038(2) Uani 1 1 d . . .
H18A H -0.5288 0.1821 0.5992 0.045 Uiso 1 1 calc R . .
C19 C -0.3552(10) 0.1824(9) 0.5196(8) 0.0325(18) Uani 1 1 d . . .
H19A H -0.3460 0.1098 0.5352 0.039 Uiso 1 1 calc R . .
C20 C -0.2616(9) 0.2476(8) 0.4589(7) 0.0243(15) 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
_geom_angle_publ_flag
Cl1 Hg1 Cl2 133.81(7) . . ?
Cl1 Hg1 S1 119.04(7) . 1_455 ?
Cl2 Hg1 S1 106.88(6) . 1_455 ?
Cl1 Hg1 S2 94.23(7) . . ?
Cl2 Hg1 S2 86.69(6) . . ?
S1 Hg1 S2 94.29(5) 1_455 . ?
Cl1 Hg1 Cl2 88.39(7) . 2_465 ?
Cl2 Hg1 Cl2 83.84(6) . 2_465 ?
S1 Hg1 Cl2 93.72(6) 1_455 2_465 ?
S2 Hg1 Cl2 169.04(5) . 2_465 ?
Hg1 Cl2 Hg1 96.16(6) . 2_465 ?
C11 S1 C10 102.4(4) . . ?
C11 S1 Hg1 105.5(2) . 1_655 ?
C10 S1 Hg1 100.5(2) . 1_655 ?
C13 S2 C14 99.4(4) . . ?
C13 S2 Hg1 98.7(2) . . ?
C14 S2 Hg1 102.4(2) . . ?
C20 O1 C1 118.9(6) . . ?
C4 O2 C3 121.3(6) . . ?
O1 C1 C2 106.0(6) . . ?
C3 C2 C1 109.9(6) . . ?
O2 C3 C2 113.0(6) . . ?
O2 C4 C5 124.6(7) . . ?
O2 C4 C9 114.5(7) . . ?
C5 C4 C9 120.8(7) . . ?
C4 C5 C6 118.7(8) . . ?
C7 C6 C5 120.8(9) . . ?
C6 C7 C8 119.7(8) . . ?
C7 C8 C9 121.1(8) . . ?
C8 C9 C4 118.8(8) . . ?
C8 C9 C10 122.2(7) . . ?
C4 C9 C10 119.0(7) . . ?
C9 C10 S1 111.6(6) . . ?
C12 C11 S1 110.8(5) . . ?
C13 C12 C11 111.1(6) . . ?
C12 C13 S2 110.2(5) . . ?
C15 C14 S2 111.4(5) . . ?
C16 C15 C20 118.7(8) . . ?
C16 C15 C14 122.0(8) . . ?
C20 C15 C14 119.3(7) . . ?
C15 C16 C17 120.9(8) . . ?
C18 C17 C16 120.1(8) . . ?
C17 C18 C19 121.3(8) . . ?
C20 C19 C18 118.6(8) . . ?
O1 C20 C19 123.9(7) . . ?
O1 C20 C15 115.7(7) . . ?
C19 C20 C15 120.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl1 2.393(2) . ?
Hg1 Cl2 2.474(2) . ?
Hg1 S1 2.5792(17) 1_455 ?
Hg1 S2 2.8694(19) . ?
Hg1 Cl2 2.9653(19) 2_465 ?
Cl2 Hg1 2.9653(19) 2_465 ?
S1 C11 1.827(8) . ?
S1 C10 1.844(7) . ?
S1 Hg1 2.5792(17) 1_655 ?
S2 C13 1.829(8) . ?
S2 C14 1.834(8) . ?
O1 C20 1.368(9) . ?
O1 C1 1.428(9) . ?
O2 C4 1.366(9) . ?
O2 C3 1.427(9) . ?
C1 C2 1.523(11) . ?
C2 C3 1.514(12) . ?
C4 C5 1.389(12) . ?
C4 C9 1.401(11) . ?
C5 C6 1.410(12) . ?
C6 C7 1.379(14) . ?
C7 C8 1.379(13) . ?
C8 C9 1.396(11) . ?
C9 C10 1.504(11) . ?
C11 C12 1.534(10) . ?
C12 C13 1.527(10) . ?
C14 C15 1.516(11) . ?
C15 C16 1.377(11) . ?
C15 C20 1.410(11) . ?
C16 C17 1.390(13) . ?
C17 C18 1.345(14) . ?
C18 C19 1.405(12) . ?
C19 C20 1.387(11) . ?
