#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303525.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_4303525
loop_
_publ_author_name
'Mei-Lin Ho'
'Kew-Yu Chen'
'Gene-Hsiang Lee'
'Yu-Chun Chen'
'Chih-Chieh Wang'
'Jyh-Fu Lee'
'Wen-Chun Chung'
'Pi-Tai Chou'
_publ_section_title
;
Mercury(II) Recognition and Fluorescence Imagingin Vitrothrough a
3D-Complexation Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10304
_journal_page_last               10311
_journal_paper_doi               10.1021/ic901613s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C32 H46 Cl4 Hg N4 O20 S4'
_chemical_formula_weight         1277.36
_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                 119.1335(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.2169(4)
_cell_length_b                   10.8426(2)
_cell_length_c                   17.7090(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     4397.09(13)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12950
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0360
_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)+(0.0514P)²+1.8685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                4486
_reflns_number_total             5006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901613s_si_001_1.cif
_cod_data_source_block           ic13159
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4303525
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
Hg Hg 1.0000 0.270920(17) 0.7500 0.03204(9) Uani 1 2 d S . .
S1 S 1.04965(4) 0.08976(9) 0.71059(6) 0.0333(2) Uani 1 1 d . . .
S2 S 1.03221(4) 0.45451(10) 0.68446(8) 0.0487(3) Uani 1 1 d . . .
O1 O 0.85790(11) 0.3487(3) 0.67156(17) 0.0412(6) Uani 1 1 d . . .
H1 H 0.8488 0.3718 0.7087 0.062 Uiso 1 1 calc R . .
N1 N 0.93103(14) 0.2474(3) 0.5734(2) 0.0279(6) Uani 1 1 d . . .
N2 N 0.79532(12) 0.0527(3) 0.44511(18) 0.0344(7) Uani 1 1 d . . .
H2 H 0.8153 0.0907 0.4241 0.041 Uiso 1 1 calc R . .
C1 C 1.00343(15) 0.0755(3) 0.5951(2) 0.0312(7) Uani 1 1 d . . .
H1A H 1.0223 0.1217 0.5670 0.037 Uiso 1 1 calc R . .
H1B H 1.0031 -0.0125 0.5799 0.037 Uiso 1 1 calc R . .
C2 C 0.93979(15) 0.1187(3) 0.5541(2) 0.0309(7) Uani 1 1 d . . .
H2A H 0.9218 0.1096 0.4906 0.037 Uiso 1 1 calc R . .
H2B H 0.9186 0.0632 0.5738 0.037 Uiso 1 1 calc R . .
C3 C 0.95669(17) 0.3366(4) 0.5377(2) 0.0364(8) Uani 1 1 d . . .
H3A H 0.9300 0.3456 0.4748 0.044 Uiso 1 1 calc R . .
H3B H 0.9942 0.3034 0.5458 0.044 Uiso 1 1 calc R . .
C4 C 0.96727(17) 0.4628(4) 0.5803(2) 0.0404(9) Uani 1 1 d . . .
H4A H 0.9334 0.4870 0.5873 0.048 Uiso 1 1 calc R . .
H4B H 0.9724 0.5253 0.5437 0.048 Uiso 1 1 calc R . .
C5 C 1.0255(3) 0.5867(4) 0.7413(4) 0.0680(15) Uani 1 1 d . . .
H5A H 1.0619 0.5936 0.7974 0.082 Uiso 1 1 calc R . .
H5B H 1.0227 0.6615 0.7074 0.082 Uiso 1 1 calc R . .
C6 C 1.0300(2) -0.0424(4) 0.7525(3) 0.0497(11) Uani 1 1 d . . .
H6A H 1.0322 -0.1161 0.7212 0.060 Uiso 1 1 calc R . .
H6B H 1.0600 -0.0523 0.8139 0.060 Uiso 1 1 calc R . .
C7 C 0.86710(17) 0.2749(3) 0.5301(3) 0.0327(8) Uani 1 1 d . . .
H7A H 0.8503 0.2592 0.4674 0.039 Uiso 1 1 calc R . .
H7B H 0.8620 0.3638 0.5375 0.039 Uiso 1 1 calc R . .
C8 C 0.83283(15) 0.2014(4) 0.5631(2) 0.0299(7) Uani 1 1 d . . .
C9 C 0.82888(18) 0.2448(3) 0.6337(3) 0.0326(8) Uani 1 1 d . . .
C10 C 0.79588(16) 0.1826(4) 0.6660(3) 0.0392(9) Uani 1 1 d . . .
H10 H 0.7951 0.2132 0.7157 0.047 Uiso 1 1 calc R . .
C11 C 0.76566(15) 0.0801(4) 0.6261(2) 0.0398(9) Uani 1 1 d . . .
H11 H 0.7442 0.0383 0.6487 0.048 Uiso 1 1 calc R . .
C12 C 0.76524(15) 0.0334(4) 0.5513(2) 0.0357(8) Uani 1 1 d . . .
C13 C 0.79861(14) 0.0972(4) 0.5201(2) 0.0316(7) Uani 1 1 d . . .
C14 C 0.73213(17) -0.0694(4) 0.5067(3) 0.0438(9) Uani 1 1 d . . .
H14 H 0.7102 -0.1124 0.5281 0.053 Uiso 1 1 calc R . .
C15 C 0.73094(17) -0.1088(4) 0.4321(3) 0.0457(10) Uani 1 1 d . . .
H15 H 0.7083 -0.1784 0.4016 0.055 Uiso 1 1 calc R . .
C16 C 0.76324(16) -0.0455(4) 0.4025(2) 0.0404(9) Uani 1 1 d . . .
H16 H 0.7628 -0.0719 0.3510 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.89815(5) 0.22959(8) 0.99878(7) 0.0369(2) Uani 1 1 d . . .
O2 O 0.87202(18) 0.1985(4) 1.0504(3) 0.0715(10) Uani 1 1 d . . .
O3 O 0.87562(15) 0.3468(3) 0.9582(2) 0.0599(9) Uani 1 1 d . . .
O4 O 0.88227(14) 0.1379(3) 0.9326(3) 0.0653(10) Uani 1 1 d . . .
O5 O 0.96099(15) 0.2356(3) 1.0515(3) 0.0488(8) Uani 1 1 d . . .
Cl2 Cl 0.84241(6) 0.79491(11) 0.78313(7) 0.0490(3) Uani 1 1 d . . .
O6 O 0.83780(19) 0.8930(3) 0.8312(2) 0.0716(11) Uani 1 1 d . A .
O7 O 0.8443(3) 0.8299(5) 0.7098(3) 0.1068(18) Uani 1 1 d . A .
O8 O 0.8171(4) 0.6916(8) 0.7871(6) 0.062(3) Uani 0.542(11) 1 d P A 1
O9 O 0.9089(3) 0.7816(7) 0.8405(5) 0.071(3) Uani 0.542(11) 1 d P A 1
O8' O 0.7744(4) 0.7723(9) 0.7225(8) 0.080(4) Uani 0.458(11) 1 d P A 2
O9' O 0.8589(10) 0.6757(11) 0.8210(8) 0.133(7) Uani 0.458(11) 1 d P A 2
O10 O 0.82869(12) 0.4329(3) 0.78517(17) 0.0488(7) Uani 1 1 d . . .
H10A H 0.8487 0.3856 0.8405 0.073 Uiso 1 1 d R . .
H10B H 0.8384 0.5048 0.8016 0.073 Uiso 1 1 d 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'
N N 0.0061 0.0033 '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
S1 Hg S1 83.43(4) 2_756 . ?
S1 Hg S2 169.85(3) 2_756 . ?
S1 Hg S2 98.09(4) . . ?
S1 Hg S2 98.09(4) 2_756 2_756 ?
S1 Hg S2 169.84(3) . 2_756 ?
S2 Hg S2 82.19(5) . 2_756 ?
C6 S1 C1 103.30(19) . . ?
C6 S1 Hg 101.97(13) . . ?
C1 S1 Hg 102.61(11) . . ?
C4 S2 C5 103.4(2) . . ?
C4 S2 Hg 98.21(12) . . ?
C5 S2 Hg 102.40(16) . . ?
C2 N1 C3 111.2(3) . . ?
C2 N1 C7 109.3(3) . . ?
C3 N1 C7 106.2(3) . . ?
C16 N2 C13 123.4(3) . . ?
C2 C1 S1 119.1(2) . . ?
N1 C2 C1 115.7(3) . . ?
N1 C3 C4 112.7(3) . . ?
C3 C4 S2 108.4(3) . . ?
C5 C5 S2 116.6(3) 2_756 . ?
C6 C6 S1 117.9(2) 2_756 . ?
N1 C7 C8 115.1(3) . . ?
C9 C8 C13 116.7(3) . . ?
C9 C8 C7 119.2(3) . . ?
C13 C8 C7 123.7(3) . . ?
O1 C9 C8 117.5(3) . . ?
O1 C9 C10 120.4(3) . . ?
C8 C9 C10 122.1(4) . . ?
C11 C10 C9 119.9(4) . . ?
C10 C11 C12 121.4(3) . . ?
C14 C12 C11 122.4(3) . . ?
C14 C12 C13 119.9(3) . . ?
C11 C12 C13 117.7(3) . . ?
N2 C13 C8 121.7(3) . . ?
N2 C13 C12 116.4(3) . . ?
C8 C13 C12 122.0(3) . . ?
C15 C14 C12 120.6(4) . . ?
C14 C15 C16 118.8(4) . . ?
N2 C16 C15 121.0(4) . . ?
O2 Cl1 O4 108.8(2) . . ?
O2 Cl1 O3 108.7(2) . . ?
O4 Cl1 O3 108.6(2) . . ?
O2 Cl1 O5 110.4(2) . . ?
O4 Cl1 O5 110.15(19) . . ?
O3 Cl1 O5 110.1(2) . . ?
O8 Cl2 O7 122.3(4) . . ?
O8 Cl2 O6 114.6(4) . . ?
O7 Cl2 O6 114.6(3) . . ?
O8 Cl2 O9' 41.5(8) . . ?
O7 Cl2 O9' 123.6(7) . . ?
O6 Cl2 O9' 119.9(6) . . ?
O8 Cl2 O9 108.9(6) . . ?
O7 Cl2 O9 95.6(4) . . ?
O6 Cl2 O9 94.3(4) . . ?
O9' Cl2 O9 67.5(10) . . ?
O8 Cl2 O8' 58.5(6) . . ?
O7 Cl2 O8' 87.1(5) . . ?
O6 Cl2 O8' 97.3(4) . . ?
O9' Cl2 O8' 99.3(10) . . ?
O9 Cl2 O8' 165.7(5) . . ?
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
Hg S1 2.6314(9) 2_756 ?
Hg S1 2.6314(9) . ?
Hg S2 2.6413(10) . ?
Hg S2 2.6413(10) 2_756 ?
S1 C6 1.800(4) . ?
S1 C1 1.806(3) . ?
S2 C4 1.804(4) . ?
S2 C5 1.808(5) . ?
O1 C9 1.342(5) . ?
N1 C2 1.481(4) . ?
N1 C3 1.484(4) . ?
N1 C7 1.495(5) . ?
N2 C16 1.339(5) . ?
N2 C13 1.376(4) . ?
C1 C2 1.533(5) . ?
C3 C4 1.521(5) . ?
C5 C5 1.514(11) 2_756 ?
C6 C6 1.533(9) 2_756 ?
C7 C8 1.514(5) . ?
C8 C9 1.387(5) . ?
C8 C13 1.413(5) . ?
C9 C10 1.419(5) . ?
C10 C11 1.349(6) . ?
C11 C12 1.412(5) . ?
C12 C14 1.398(6) . ?
C12 C13 1.421(5) . ?
C14 C15 1.374(6) . ?
C15 C16 1.377(6) . ?
Cl1 O2 1.425(3) . ?
Cl1 O4 1.435(3) . ?
Cl1 O3 1.437(4) . ?
Cl1 O5 1.446(4) . ?
Cl2 O8 1.322(8) . ?
Cl2 O7 1.377(4) . ?
Cl2 O6 1.404(3) . ?
Cl2 O9' 1.423(11) . ?
Cl2 O9 1.539(7) . ?
Cl2 O8' 1.591(10) . ?
