#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:57:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179086 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304885.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_4304885
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            'C18 H20 Hg I2 O2 S2'
_chemical_formula_weight         786.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3775(8)
_cell_length_b                   11.5386(5)
_cell_length_c                   21.4632(10)
_cell_measurement_reflns_used    4063
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.19
_cell_volume                     4372.5(3)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13379
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    10.065
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_process_details
;
 Ratio of minimum to maximum apparent transmission:  0.712245
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0533
_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)+(0.0312P)²+25.2730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                3639
_reflns_number_total             4936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702496e-file014.cif
_cod_data_source_block           Complex2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg -0.25866(2) -0.22437(3) 0.38104(2) 0.03576(12) Uani 1 1 d . . .
I1 I -0.14102(4) -0.19434(5) 0.48345(3) 0.03231(16) Uani 1 1 d . . .
I2 I -0.38707(4) -0.13416(7) 0.30766(4) 0.0507(2) Uani 1 1 d . . .
S1 S -0.21469(13) -0.24853(19) 0.26077(11) 0.0279(5) Uani 1 1 d . . .
S2 S -0.27899(13) -0.45378(19) 0.36163(11) 0.0249(5) Uani 1 1 d . . .
O1 O -0.0822(3) -0.5496(5) 0.4278(3) 0.0269(14) Uani 1 1 d . . .
O2 O -0.0312(4) -0.3673(6) 0.3608(3) 0.0322(15) Uani 1 1 d . . .
C1 C 0.0161(6) -0.4310(9) 0.4129(5) 0.039(2) Uani 1 1 d . . .
H1A H 0.0156 -0.3953 0.4547 0.047 Uiso 1 1 calc R . .
H1B H 0.0688 -0.4306 0.4098 0.047 Uiso 1 1 calc R . .
C2 C -0.0169(5) -0.2479(8) 0.3591(4) 0.027(2) Uani 1 1 d . . .
C3 C 0.0351(5) -0.1901(9) 0.4064(5) 0.034(2) Uani 1 1 d . . .
H3A H 0.0652 -0.2304 0.4431 0.041 Uiso 1 1 calc R . .
C4 C 0.0436(7) -0.0710(10) 0.4000(6) 0.053(3) Uani 1 1 d . . .
H4A H 0.0804 -0.0307 0.4327 0.063 Uiso 1 1 calc R . .
C5 C 0.0011(7) -0.0117(11) 0.3489(7) 0.056(3) Uani 1 1 d . . .
H5A H 0.0065 0.0699 0.3460 0.067 Uiso 1 1 calc R . .
C6 C -0.0513(6) -0.0724(9) 0.3001(5) 0.040(3) Uani 1 1 d . . .
H6A H -0.0807 -0.0315 0.2633 0.048 Uiso 1 1 calc R . .
C7 C -0.0615(5) -0.1916(8) 0.3043(5) 0.030(2) Uani 1 1 d . . .
C8 C -0.1176(5) -0.2577(9) 0.2522(4) 0.030(2) Uani 1 1 d . . .
H8A H -0.1021 -0.3400 0.2539 0.036 Uiso 1 1 calc R . .
H8B H -0.1173 -0.2266 0.2093 0.036 Uiso 1 1 calc R . .
C9 C -0.2445(5) -0.3996(8) 0.2485(4) 0.029(2) Uani 1 1 d . . .
H9A H -0.3006 -0.4031 0.2342 0.035 Uiso 1 1 calc R . .
H9B H -0.2254 -0.4333 0.2137 0.035 Uiso 1 1 calc R . .
C10 C -0.2158(5) -0.4711(7) 0.3096(4) 0.0205(18) Uani 1 1 d . . .
H10A H -0.1641 -0.4458 0.3333 0.025 Uiso 1 1 calc R . .
H10B H -0.2135 -0.5539 0.2981 0.025 Uiso 1 1 calc R . .
C11 C -0.2247(5) -0.5199(7) 0.4386(4) 0.0234(19) Uani 1 1 d . . .
H11A H -0.1810 -0.4696 0.4593 0.028 Uiso 1 1 calc R . .
H11B H -0.2573 -0.5253 0.4683 0.028 Uiso 1 1 calc R . .
C12 C -0.1964(5) -0.6388(7) 0.4287(4) 0.0248(19) Uani 1 1 d . . .
C13 C -0.2417(6) -0.7366(8) 0.4255(4) 0.028(2) Uani 1 1 d . . .
H13A H -0.2921 -0.7289 0.4287 0.033 Uiso 1 1 calc R . .
C14 C -0.2129(6) -0.8455(8) 0.4178(4) 0.038(3) Uani 1 1 d . . .
H14A H -0.2432 -0.9126 0.4167 0.046 Uiso 1 1 calc R . .
C15 C -0.1412(6) -0.8563(9) 0.4118(4) 0.034(2) Uani 1 1 d . . .
H15A H -0.1222 -0.9308 0.4057 0.041 Uiso 1 1 calc R . .
C16 C -0.0952(5) -0.7584(8) 0.4145(4) 0.030(2) Uani 1 1 d . . .
H16A H -0.0451 -0.7665 0.4111 0.036 Uiso 1 1 calc R . .
C17 C -0.1234(5) -0.6506(8) 0.4222(4) 0.029(2) Uani 1 1 d . . .
C18 C -0.0128(5) -0.5533(9) 0.4097(5) 0.037(2) Uani 1 1 d . . .
H18A H -0.0219 -0.5843 0.3652 0.044 Uiso 1 1 calc R . .
H18B H 0.0246 -0.6036 0.4398 0.044 Uiso 1 1 calc R . .
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'
I I -0.4742 1.8119 '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
I1 Hg1 I2 145.87(3) . . ?
I1 Hg1 S2 107.71(5) . . ?
I2 Hg1 S2 103.37(5) . . ?
I1 Hg1 S1 112.58(5) . . ?
I2 Hg1 S1 86.08(5) . . ?
S2 Hg1 S1 80.21(6) . . ?
C9 S1 C8 101.0(4) . . ?
C9 S1 Hg1 94.2(3) . . ?
C8 S1 Hg1 127.2(3) . . ?
C10 S2 C11 103.0(4) . . ?
C10 S2 Hg1 96.8(3) . . ?
C11 S2 Hg1 104.5(3) . . ?
C17 O1 C18 117.4(7) . . ?
C2 O2 C1 116.8(7) . . ?
O2 C1 C18 108.7(8) . . ?
C3 C2 C7 121.9(9) . . ?
C3 C2 O2 124.0(9) . . ?
C7 C2 O2 114.1(8) . . ?
C2 C3 C4 119.0(11) . . ?
C5 C4 C3 121.8(12) . . ?
C4 C5 C6 118.7(11) . . ?
C7 C6 C5 121.5(11) . . ?
C6 C7 C2 117.2(9) . . ?
C6 C7 C8 122.0(10) . . ?
C2 C7 C8 120.9(8) . . ?
C7 C8 S1 112.3(6) . . ?
C10 C9 S1 112.1(6) . . ?
C9 C10 S2 109.9(6) . . ?
C12 C11 S2 111.9(6) . . ?
C17 C12 C13 119.7(8) . . ?
C17 C12 C11 119.0(8) . . ?
C13 C12 C11 121.3(8) . . ?
C14 C13 C12 119.6(9) . . ?
C15 C14 C13 120.2(9) . . ?
C14 C15 C16 120.6(9) . . ?
C17 C16 C15 119.4(9) . . ?
C16 C17 O1 124.0(8) . . ?
C16 C17 C12 120.4(9) . . ?
O1 C17 C12 115.5(8) . . ?
O1 C18 C1 106.8(8) . . ?
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 I1 2.6434(7) . ?
Hg1 I2 2.6589(8) . ?
Hg1 S2 2.690(2) . ?
Hg1 S1 2.924(2) . ?
S1 C9 1.825(9) . ?
S1 C8 1.846(9) . ?
S2 C10 1.831(8) . ?
S2 C11 1.842(8) . ?
O1 C17 1.377(11) . ?
O1 C18 1.434(10) . ?
O2 C2 1.404(10) . ?
O2 C1 1.417(11) . ?
C1 C18 1.502(14) . ?
C2 C3 1.359(12) . ?
C2 C7 1.394(13) . ?
C3 C4 1.394(15) . ?
C4 C5 1.344(17) . ?
C5 C6 1.399(16) . ?
C6 C7 1.394(13) . ?
C7 C8 1.503(13) . ?
C9 C10 1.516(11) . ?
C11 C12 1.504(11) . ?
C12 C17 1.392(12) . ?
C12 C13 1.393(12) . ?
C13 C14 1.392(13) . ?
C14 C15 1.365(14) . ?
C15 C16 1.402(14) . ?
C16 C17 1.375(12) . ?
