#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:38:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179670 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/23/4512395.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_4512395
loop_
_publ_author_name
'Kim, Hyun Jee'
'Park, In-Hyeok'
'Lee, Ji-Eun'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
 Supramolecular Silver(I), Copper(I), and Mercury(II) Complexes with
 Thiamacrocycles Exhibiting Different Types of Endo- or Exocoordination
 Modes: From Monomer and Dimer to One-Dimensional and Two-Dimensional
 Polymers
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6269
_journal_paper_doi               10.1021/cg500966z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C42 H52 Hg2 I4 O6 S4'
_chemical_formula_weight         1689.86
_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           SHELXTL
_cell_angle_alpha                108.6610(10)
_cell_angle_beta                 91.5140(10)
_cell_angle_gamma                109.8430(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7385(7)
_cell_length_b                   11.8613(9)
_cell_length_c                   13.8704(11)
_cell_measurement_reflns_used    8041
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.51
_cell_volume                     1266.42(17)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10099
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    8.698
_exptl_absorpt_correction_T_max  0.3553
_exptl_absorpt_correction_T_min  0.2751
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0210
_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)+(0.0220P)²+1.3454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                4568
_reflns_number_total             4909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500966z_si_002.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512387--4512397.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512395
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
Hg1 Hg 0.013120(18) 0.608699(14) 0.694187(12) 0.02929(5) Uani 1 1 d .
I1 I -0.28622(3) 0.61497(3) 0.67020(2) 0.03381(7) Uani 1 1 d .
I2 I 0.27369(3) 0.69922(3) 0.60632(2) 0.03354(7) Uani 1 1 d .
S1 S -0.07789(12) 0.28935(9) 1.08858(7) 0.0292(2) Uani 1 1 d .
S2 S 0.07315(11) 0.41409(9) 0.72272(7) 0.02480(19) Uani 1 1 d .
O1 O -0.2466(3) 0.0163(3) 0.8834(2) 0.0320(6) Uani 1 1 d .
O2 O -0.0568(3) 0.1107(2) 0.6395(2) 0.0277(6) Uani 1 1 d .
O3 O 0.2691(5) 0.4629(3) 0.9478(2) 0.0576(10) Uani 1 1 d .
C1 C -0.3574(5) -0.0393(4) 0.7879(3) 0.0310(9) Uani 1 1 d .
H1A H -0.4674 -0.0367 0.8004 0.037 Uiso 1 1 calc R
H1B H -0.3692 -0.1295 0.7534 0.037 Uiso 1 1 calc R
C2 C -0.2844(5) 0.0386(4) 0.7218(3) 0.0316(9) Uani 1 1 d .
H2A H -0.3663 0.0134 0.6608 0.038 Uiso 1 1 calc R
H2B H -0.2584 0.1303 0.7614 0.038 Uiso 1 1 calc R
C3 C -0.1304(5) 0.0196(4) 0.6871(3) 0.0286(8) Uani 1 1 d .
H3A H -0.0536 0.0325 0.7468 0.034 Uiso 1 1 calc R
H3B H -0.1577 -0.0683 0.6376 0.034 Uiso 1 1 calc R
C4 C 0.0974(5) 0.1235(3) 0.6154(3) 0.0237(7) Uani 1 1 d .
C5 C 0.1709(5) 0.0350(4) 0.6114(3) 0.0268(8) Uani 1 1 d .
H5A H 0.1126 -0.0412 0.6242 0.032 Uiso 1 1 calc R
C6 C 0.3292(5) 0.0589(4) 0.5889(3) 0.0319(9) Uani 1 1 d .
H6A H 0.3796 -0.0011 0.5867 0.038 Uiso 1 1 calc R
C7 C 0.4150(5) 0.1683(4) 0.5694(3) 0.0347(9) Uani 1 1 d .
H7A H 0.5248 0.1847 0.5554 0.042 Uiso 1 1 calc R
C8 C 0.3393(5) 0.2546(4) 0.5704(3) 0.0318(9) Uani 1 1 d .
H8A H 0.3973 0.3289 0.5551 0.038 Uiso 1 1 calc R
C9 C 0.1815(5) 0.2342(3) 0.5934(3) 0.0259(8) Uani 1 1 d .
C10 C 0.0966(5) 0.3247(4) 0.5931(3) 0.0299(8) Uani 1 1 d .
H10A H -0.0134 0.2758 0.5507 0.036 Uiso 1 1 calc R
H10B H 0.1608 0.3857 0.5610 0.036 Uiso 1 1 calc R
C11 C 0.2862(5) 0.4963(4) 0.7846(3) 0.0288(8) Uani 1 1 d .
H11A H 0.3584 0.4969 0.7308 0.035 Uiso 1 1 calc R
H11B H 0.3035 0.5863 0.8251 0.035 Uiso 1 1 calc R
C12 C 0.3362(6) 0.4367(4) 0.8546(3) 0.0382(10) Uani 1 1 d .
H12A H 0.2981 0.3429 0.8189 0.046 Uiso 1 1 calc R
H12B H 0.4578 0.4702 0.8706 0.046 Uiso 1 1 calc R
C13 C 0.1321(6) 0.3654(5) 0.9552(3) 0.0410(10) Uani 1 1 d .
H13A H 0.1473 0.2825 0.9281 0.049 Uiso 1 1 calc R
H13B H 0.0328 0.3592 0.9146 0.049 Uiso 1 1 calc R
C14 C 0.1126(6) 0.3962(4) 1.0672(3) 0.0372(10) Uani 1 1 d .
H14A H 0.1163 0.4851 1.0958 0.045 Uiso 1 1 calc R
H14B H 0.2066 0.3913 1.1050 0.045 Uiso 1 1 calc R
C15 C -0.0329(5) 0.1446(4) 1.0636(3) 0.0291(8) Uani 1 1 d .
H15A H 0.0164 0.1277 0.9995 0.035 Uiso 1 1 calc R
H15B H 0.0478 0.1565 1.1209 0.035 Uiso 1 1 calc R
C16 C -0.1873(5) 0.0321(4) 1.0528(3) 0.0279(8) Uani 1 1 d .
C17 C -0.2248(5) -0.0103(4) 1.1343(3) 0.0325(9) Uani 1 1 d .
H17A H -0.1551 0.0348 1.1988 0.039 Uiso 1 1 calc R
C18 C -0.3627(6) -0.1176(4) 1.1232(3) 0.0399(10) Uani 1 1 d .
H18A H -0.3870 -0.1463 1.1795 0.048 Uiso 1 1 calc R
C19 C -0.4643(6) -0.1824(4) 1.0296(4) 0.0414(10) Uani 1 1 d .
H19A H -0.5582 -0.2567 1.0214 0.050 Uiso 1 1 calc R
C20 C -0.4306(5) -0.1399(4) 0.9473(3) 0.0350(9) Uani 1 1 d .
H20A H -0.5019 -0.1841 0.8834 0.042 Uiso 1 1 calc R
C21 C -0.2920(5) -0.0324(4) 0.9591(3) 0.0278(8) 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'
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_3
I1 Hg1 I2 129.265(11) .
I1 Hg1 S2 123.87(2) .
I2 Hg1 S2 99.79(2) .
I1 Hg1 S1 98.15(2) 2_567
I2 Hg1 S1 113.02(2) 2_567
S2 Hg1 S1 82.77(3) 2_567
C14 S1 C15 100.83(19) .
C14 S1 Hg1 96.50(13) 2_567
C15 S1 Hg1 100.85(13) 2_567
C11 S2 C10 101.42(19) .
C11 S2 Hg1 99.83(13) .
C10 S2 Hg1 102.06(12) .
C21 O1 C1 117.9(3) .
C4 O2 C3 117.6(3) .
C13 O3 C12 116.6(4) .
O1 C1 C2 106.9(3) .
C3 C2 C1 111.6(3) .
O2 C3 C2 107.6(3) .
O2 C4 C5 124.2(3) .
O2 C4 C9 115.5(3) .
C5 C4 C9 120.3(3) .
C6 C5 C4 119.5(4) .
C7 C6 C5 121.1(4) .
C6 C7 C8 119.3(4) .
C9 C8 C7 121.2(4) .
C8 C9 C4 118.6(3) .
C8 C9 C10 122.1(4) .
C4 C9 C10 119.3(3) .
C9 C10 S2 112.4(3) .
C12 C11 S2 113.6(3) .
O3 C12 C11 111.6(4) .
O3 C13 C14 107.7(4) .
C13 C14 S1 113.2(3) .
C16 C15 S1 110.6(2) .
C17 C16 C21 119.3(4) .
C17 C16 C15 120.8(4) .
C21 C16 C15 119.9(4) .
C16 C17 C18 121.0(4) .
C19 C18 C17 119.4(4) .
C18 C19 C20 120.5(4) .
C21 C20 C19 119.6(4) .
O1 C21 C20 124.4(4) .
O1 C21 C16 115.5(3) .
C20 C21 C16 120.1(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 I1 2.6571(4) .
Hg1 I2 2.6734(3) .
Hg1 S2 2.6750(9) .
Hg1 S1 2.8240(10) 2_567
S1 C14 1.816(5) .
S1 C15 1.819(4) .
S1 Hg1 2.8240(10) 2_567
S2 C11 1.817(4) .
S2 C10 1.829(4) .
O1 C21 1.360(5) .
O1 C1 1.437(5) .
O2 C4 1.367(4) .
O2 C3 1.422(5) .
O3 C13 1.387(6) .
O3 C12 1.421(5) .
C1 C2 1.507(6) .
C2 C3 1.505(5) .
C4 C5 1.393(5) .
C4 C9 1.403(5) .
C5 C6 1.380(5) .
C6 C7 1.376(6) .
C7 C8 1.392(6) .
C8 C9 1.382(6) .
C9 C10 1.499(5) .
C11 C12 1.504(5) .
C13 C14 1.506(6) .
C15 C16 1.504(5) .
C16 C17 1.381(6) .
C16 C21 1.392(5) .
C17 C18 1.385(6) .
C18 C19 1.379(7) .
C19 C20 1.389(6) .
C20 C21 1.388(6) .
