#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180443 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211234.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_7211234
loop_
_publ_author_name
'Kim, Seulgi'
'Lee, Eunji'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
 Exocyclic coordination chemistry of an O2S2-macrocycle with copper(i),
 mercury(ii) and palladium(ii) ions
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8544
_journal_paper_doi               10.1039/c3ce41573b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C18 H20 Hg2 I4 O2 S2'
_chemical_formula_sum            'C18 H20 Hg2 I4 O2 S2'
_chemical_formula_weight         1241.24
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9144(3)
_cell_length_b                   8.0371(2)
_cell_length_c                   25.7905(6)
_cell_measurement_reflns_used    5125
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.46
_cell_volume                     2634.24(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24671
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    16.501
_exptl_absorpt_correction_T_max  0.1777
_exptl_absorpt_correction_T_min  0.1456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         13.931
_refine_diff_density_min         -3.081
_refine_diff_density_rms         0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0788
_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)+(0.1256P)²+30.1331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                4978
_reflns_number_total             6354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41573b.txt
_cod_data_source_block           6
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7211234
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 0.09103(5) 0.79086(9) 0.70396(2) 0.0354(2) Uani 1 1 d .
Hg2 Hg 0.08539(5) 0.72509(9) 0.56227(2) 0.0336(2) Uani 1 1 d .
I1 I -0.10956(8) 0.74530(12) 0.71547(5) 0.0328(3) Uani 1 1 d .
I2 I 0.14953(8) 0.50346(11) 0.64626(4) 0.0320(3) Uani 1 1 d .
I3 I 0.12859(8) 1.01712(11) 0.62661(4) 0.0319(3) Uani 1 1 d .
I4 I -0.11417(8) 0.72905(13) 0.51233(4) 0.0339(3) Uani 1 1 d .
S1 S 0.2217(3) 0.8048(5) 1.00104(14) 0.0262(7) Uani 1 1 d .
S2 S 0.2246(3) 0.8179(4) 0.79005(13) 0.0243(7) Uani 1 1 d .
O1 O 0.4460(10) 0.7536(15) 0.9570(5) 0.041(3) Uani 1 1 d .
O2 O 0.4457(10) 0.7712(15) 0.8733(4) 0.039(3) Uani 1 1 d .
C1 C 0.4862(13) 0.739(2) 1.0093(7) 0.032(3) Uani 1 1 d .
C2 C 0.5871(12) 0.7816(18) 1.0328(6) 0.028(3) Uani 1 1 d .
H2A H 0.6348 0.8274 1.0125 0.034 Uiso 1 1 calc R
C3 C 0.6176(16) 0.7567(17) 1.0860(7) 0.035(4) Uani 1 1 d .
H3A H 0.6875 0.7840 1.1021 0.041 Uiso 1 1 calc R
C4 C 0.5507(15) 0.694(2) 1.1164(7) 0.041(4) Uani 1 1 d .
H4A H 0.5738 0.6800 1.1532 0.049 Uiso 1 1 calc R
C5 C 0.4489(14) 0.6511(19) 1.0935(6) 0.035(4) Uani 1 1 d .
H5A H 0.4017 0.6089 1.1147 0.042 Uiso 1 1 calc R
C6 C 0.4164(13) 0.6699(19) 1.0397(7) 0.035(3) Uani 1 1 d .
C7 C 0.3038(11) 0.6225(18) 1.0129(5) 0.027(3) Uani 1 1 d .
H7A H 0.2733 0.5443 1.0358 0.032 Uiso 1 1 calc R
H7B H 0.3061 0.5658 0.9791 0.032 Uiso 1 1 calc R
C8 C 0.1396(12) 0.7598(18) 0.9367(5) 0.025(3) Uani 1 1 d .
H8A H 0.1216 0.6400 0.9341 0.030 Uiso 1 1 calc R
H8B H 0.0734 0.8246 0.9325 0.030 Uiso 1 1 calc R
C9 C 0.2024(13) 0.808(2) 0.8936(5) 0.031(3) Uani 1 1 d .
H9A H 0.2201 0.9280 0.8969 0.037 Uiso 1 1 calc R
H9B H 0.2691 0.7447 0.8990 0.037 Uiso 1 1 calc R
C10 C 0.1424(12) 0.7744(19) 0.8388(5) 0.027(3) Uani 1 1 d .
H10A H 0.0787 0.8451 0.8320 0.032 Uiso 1 1 calc R
H10B H 0.1197 0.6566 0.8360 0.032 Uiso 1 1 calc R
C11 C 0.3016(10) 0.6258(19) 0.7956(6) 0.030(3) Uani 1 1 d .
H11A H 0.3007 0.5747 0.8305 0.036 Uiso 1 1 calc R
H11B H 0.2684 0.5465 0.7683 0.036 Uiso 1 1 calc R
C12 C 0.4144(11) 0.6547(17) 0.7894(6) 0.027(3) Uani 1 1 d .
C13 C 0.4509(13) 0.6067(19) 0.7448(6) 0.035(3) Uani 1 1 d .
H13A H 0.4015 0.5665 0.7157 0.042 Uiso 1 1 calc R
C14 C 0.5555(13) 0.6137(19) 0.7400(6) 0.034(3) Uani 1 1 d .
H14A H 0.5779 0.5786 0.7085 0.041 Uiso 1 1 calc R
C15 C 0.6260(13) 0.673(2) 0.7818(6) 0.035(4) Uani 1 1 d .
H15A H 0.6988 0.6730 0.7799 0.042 Uiso 1 1 calc R
C16 C 0.5933(14) 0.7335(19) 0.8275(7) 0.032(3) Uani 1 1 d .
H16A H 0.6429 0.7812 0.8552 0.039 Uiso 1 1 calc R
C17 C 0.4898(12) 0.7230(17) 0.8317(6) 0.025(3) Uani 1 1 d .
C18 C 0.5113(12) 0.797(2) 0.9222(6) 0.035(4) Uani 1 1 d .
H18B H 0.5741 0.7238 0.9263 0.042 Uiso 1 1 calc R
H18A H 0.5341 0.9141 0.9267 0.042 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
S2 Hg1 I1 115.40(8) . .
S2 Hg1 I3 112.69(8) . .
I1 Hg1 I3 117.35(4) . .
S2 Hg1 I2 108.24(8) . .
I1 Hg1 I2 106.90(4) . .
I3 Hg1 I2 93.28(3) . .
S1 Hg2 I4 114.31(9) 4_575 .
S1 Hg2 I2 105.86(9) 4_575 .
I4 Hg2 I2 120.40(4) . .
S1 Hg2 I3 110.28(9) 4_575 .
I4 Hg2 I3 109.93(4) . .
I2 Hg2 I3 94.14(3) . .
Hg2 I2 Hg1 79.87(3) . .
Hg1 I3 Hg2 80.83(3) . .
C7 S1 C8 102.8(7) . .
C7 S1 Hg2 105.4(5) . 4_576
C8 S1 Hg2 100.8(5) . 4_576
C10 S2 C11 99.2(7) . .
C10 S2 Hg1 101.4(5) . .
C11 S2 Hg1 105.6(5) . .
C1 O1 C18 119.8(13) . .
C17 O2 C18 118.7(12) . .
O1 C1 C2 125.3(15) . .
O1 C1 C6 114.5(14) . .
C2 C1 C6 120.2(15) . .
C3 C2 C1 118.9(15) . .
C4 C3 C2 122.1(17) . .
C3 C4 C5 119.9(15) . .
C4 C5 C6 119.7(15) . .
C5 C6 C1 119.3(16) . .
C5 C6 C7 121.0(14) . .
C1 C6 C7 119.7(14) . .
C6 C7 S1 110.8(10) . .
C9 C8 S1 108.0(10) . .
C10 C9 C8 112.5(12) . .
C9 C10 S2 110.3(10) . .
C12 C11 S2 112.5(10) . .
C13 C12 C17 117.1(14) . .
C13 C12 C11 121.7(14) . .
C17 C12 C11 121.0(13) . .
C12 C13 C14 123.4(15) . .
C15 C14 C13 117.9(14) . .
C14 C15 C16 121.7(15) . .
C17 C16 C15 119.2(16) . .
O2 C17 C16 126.9(15) . .
O2 C17 C12 112.7(13) . .
C16 C17 C12 120.5(14) . .
O1 C18 O2 101.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S2 2.567(4) .
Hg1 I1 2.6844(12) .
Hg1 I3 2.8047(11) .
Hg1 I2 2.9190(11) .
Hg2 S1 2.576(4) 4_575
Hg2 I4 2.6685(12) .
Hg2 I2 2.8131(11) .
Hg2 I3 2.8713(11) .
S1 C7 1.802(15) .
S1 C8 1.839(14) .
S1 Hg2 2.576(4) 4_576
S2 C10 1.818(14) .
S2 C11 1.829(15) .
O1 C1 1.36(2) .
O1 C18 1.381(18) .
O2 C17 1.358(18) .
O2 C18 1.404(19) .
C1 C2 1.38(2) .
C1 C6 1.41(2) .
C2 C3 1.37(2) .
C3 C4 1.36(3) .
C4 C5 1.39(3) .
C5 C6 1.39(2) .
C6 C7 1.54(2) .
C8 C9 1.538(18) .
C9 C10 1.510(19) .
C11 C12 1.51(2) .
C12 C13 1.37(2) .
C12 C17 1.43(2) .
C13 C14 1.38(2) .
C14 C15 1.37(2) .
C15 C16 1.41(2) .
C16 C17 1.36(2) .
