#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/30/7023037.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_7023037
loop_
_publ_author_name
'Ovsyannikov, A.'
'Ferlay, S.'
'Solovieva, S. E.'
'Antipin, I. S.'
'Konovalov, A. I.'
'Kyritsakas, N.'
'Hosseini, M. W.'
_publ_section_title
;
 Molecular tectonics: p-H-thiacalix[4]arene pyridyl appended positional
 isomers as tectons for the formation of 1D and 2D mercury coordination
 networks.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9946
_journal_page_last               9953
_journal_paper_doi               10.1039/c3dt50577d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C48 H36 N4 O4 S4'
_chemical_formula_sum            'C48 H36 N4 O4 S4'
_chemical_formula_weight         861.05
_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                 120.7310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3704(5)
_cell_length_b                   12.3507(3)
_cell_length_c                   16.9803(7)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.67
_cell_volume                     4213.0(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 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53835
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+3.6359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                4259
_reflns_number_total             5886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50577d.txt
_cod_data_source_block           e2262a
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_original_sg_symbol_H-M      C2/c
_cod_database_code               7023037
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
S1 S 0.194925(19) 0.23554(3) 0.39125(3) 0.02661(11) Uani 1 1 d .
C1 C 0.13765(7) 0.30163(12) 0.41455(10) 0.0238(3) Uani 1 1 d .
C2 C 0.09485(7) 0.24227(12) 0.43223(10) 0.0220(3) Uani 1 1 d .
C3 C 0.05040(8) 0.29582(12) 0.45066(10) 0.0244(3) Uani 1 1 d .
C4 C 0.05127(9) 0.40841(13) 0.45442(11) 0.0303(4) Uani 1 1 d .
H4 H 0.0208 0.4453 0.4664 0.036 Uiso 1 1 calc R
C5 C 0.09578(9) 0.46720(13) 0.44092(11) 0.0334(4) Uani 1 1 d .
H5 H 0.0970 0.5439 0.4459 0.040 Uiso 1 1 calc R
C6 C 0.13849(8) 0.41416(13) 0.42013(11) 0.0289(4) Uani 1 1 d .
H6 H 0.1685 0.4546 0.4096 0.035 Uiso 1 1 calc R
O1 O 0.09481(5) 0.13074(8) 0.42915(7) 0.0248(2) Uani 1 1 d .
C7 C 0.14384(8) 0.08356(13) 0.51477(11) 0.0288(3) Uani 1 1 d .
H7A H 0.1320 0.0978 0.5621 0.035 Uiso 1 1 calc R
H7B H 0.1880 0.1162 0.5353 0.035 Uiso 1 1 calc R
C8 C 0.14655(8) -0.03634(13) 0.50219(11) 0.0282(3) Uani 1 1 d .
C9 C 0.20073(10) -0.09549(15) 0.56679(14) 0.0406(4) Uani 1 1 d .
H9 H 0.2363 -0.0606 0.6186 0.049 Uiso 1 1 calc R
C10 C 0.20236(11) -0.20635(16) 0.55477(17) 0.0520(5) Uani 1 1 d .
H10 H 0.2403 -0.2454 0.5990 0.062 Uiso 1 1 calc R
N1 N 0.15422(10) -0.26110(13) 0.48539(14) 0.0502(5) Uani 1 1 d .
C11 C 0.10287(11) -0.20307(15) 0.42460(15) 0.0439(5) Uani 1 1 d .
H11 H 0.0677 -0.2405 0.3742 0.053 Uiso 1 1 calc R
C12 C 0.09639(9) -0.09154(14) 0.42887(13) 0.0341(4) Uani 1 1 d .
H12 H 0.0584 -0.0545 0.3825 0.041 Uiso 1 1 calc R
S2 S -0.00320(2) 0.22296(4) 0.47706(3) 0.02915(11) Uani 1 1 d .
C13 C -0.05781(7) 0.15742(12) 0.37148(10) 0.0237(3) Uani 1 1 d .
C14 C -0.09869(7) 0.21644(12) 0.29209(10) 0.0212(3) Uani 1 1 d .
C15 C 0.14144(7) 0.16265(12) 0.28951(10) 0.0224(3) Uani 1 1 d .
C16 C 0.14562(8) 0.05014(13) 0.29025(11) 0.0272(3) Uani 1 1 d .
H16 H 0.1750 0.0133 0.3457 0.033 Uiso 1 1 calc R
C17 C -0.06298(8) 0.04545(13) 0.36897(11) 0.0287(3) Uani 1 1 d .
H17 H -0.0356 0.0048 0.4230 0.034 Uiso 1 1 calc R
C18 C -0.10733(9) -0.00810(13) 0.28915(12) 0.0310(4) Uani 1 1 d .
H18 H -0.1114 -0.0846 0.2890 0.037 Uiso 1 1 calc R
O2 O -0.09626(5) 0.32800(8) 0.29310(7) 0.0244(2) Uani 1 1 d .
C19 C -0.14136(9) 0.37484(13) 0.31697(12) 0.0303(4) Uani 1 1 d .
H19A H -0.1280 0.3544 0.3805 0.036 Uiso 1 1 calc R
H19B H -0.1869 0.3471 0.2755 0.036 Uiso 1 1 calc R
C20 C -0.14059(8) 0.49550(12) 0.30924(10) 0.0260(3) Uani 1 1 d .
C21 C -0.09767(9) 0.54983(14) 0.29030(12) 0.0345(4) Uani 1 1 d .
H21 H -0.0666 0.5113 0.2806 0.041 Uiso 1 1 calc R
C22 C -0.10061(11) 0.66211(15) 0.28558(14) 0.0451(5) Uani 1 1 d .
H22 H -0.0705 0.6987 0.2727 0.054 Uiso 1 1 calc R
N2 N -0.14266(9) 0.72167(12) 0.29787(12) 0.0469(4) Uani 1 1 d .
C23 C -0.18355(10) 0.66819(15) 0.31637(14) 0.0431(5) Uani 1 1 d .
H23 H -0.2140 0.7089 0.3259 0.052 Uiso 1 1 calc R
C24 C -0.18456(9) 0.55697(14) 0.32256(12) 0.0350(4) Uani 1 1 d .
H24 H -0.2151 0.5228 0.3358 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'
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'
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
C15 S1 C1 102.35(7) . .
C2 C1 C6 119.86(15) . .
C2 C1 S1 120.84(12) . .
C6 C1 S1 119.20(12) . .
O1 C2 C1 120.35(13) . .
O1 C2 C3 119.73(13) . .
C1 C2 C3 119.90(14) . .
C4 C3 C2 119.26(15) . .
C4 C3 S2 119.36(12) . .
C2 C3 S2 121.23(12) . .
C5 C4 C3 120.83(15) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 119.80(15) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C1 120.24(15) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
C2 O1 C7 112.47(11) . .
O1 C7 C8 109.01(13) . .
O1 C7 H7A 109.9 . .
C8 C7 H7A 109.9 . .
O1 C7 H7B 109.9 . .
C8 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
C12 C8 C9 117.76(16) . .
C12 C8 C7 122.57(15) . .
C9 C8 C7 119.66(16) . .
C8 C9 C10 119.10(19) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N1 C10 C9 124.0(2) . .
N1 C10 H10 118.0 . .
C9 C10 H10 118.0 . .
C11 N1 C10 115.87(17) . .
N1 C11 C12 125.06(19) . .
N1 C11 H11 117.5 . .
C12 C11 H11 117.5 . .
C8 C12 C11 118.17(17) . .
C8 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
C3 S2 C13 102.22(7) . .
C17 C13 C14 119.05(14) . .
C17 C13 S2 119.43(12) . .
C14 C13 S2 121.40(12) . .
O2 C14 C15 119.51(13) . 2
O2 C14 C13 120.45(13) . .
C15 C14 C13 120.03(13) 2 .
C16 C15 C14 119.71(14) . 2
C16 C15 S1 119.08(12) . .
C14 C15 S1 121.07(11) 2 .
C18 C16 C15 120.27(15) 2 .
C18 C16 H16 119.9 2 .
C15 C16 H16 119.9 . .
C18 C17 C13 121.11(14) . .
C18 C17 H17 119.4 . .
C13 C17 H17 119.4 . .
C16 C18 C17 119.70(15) 2 .
C16 C18 H18 120.2 2 .
C17 C18 H18 120.2 . .
C14 O2 C19 112.07(11) . .
O2 C19 C20 109.52(13) . .
O2 C19 H19A 109.8 . .
C20 C19 H19A 109.8 . .
O2 C19 H19B 109.8 . .
C20 C19 H19B 109.8 . .
H19A C19 H19B 108.2 . .
C21 C20 C24 117.47(15) . .
C21 C20 C19 123.33(15) . .
C24 C20 C19 119.20(15) . .
C20 C21 C22 118.71(17) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
N2 C22 C21 124.29(18) . .
N2 C22 H22 117.9 . .
C21 C22 H22 117.9 . .
C23 N2 C22 116.29(16) . .
N2 C23 C24 123.88(18) . .
N2 C23 H23 118.1 . .
C24 C23 H23 118.1 . .
C23 C24 C20 119.35(18) . .
C23 C24 H24 120.3 . .
C20 C24 H24 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C15 1.7749(15) .
S1 C1 1.7764(16) .
C1 C2 1.391(2) .
C1 C6 1.393(2) .
C2 O1 1.3785(17) .
C2 C3 1.395(2) .
C3 C4 1.392(2) .
C3 S2 1.7760(16) .
C4 C5 1.380(2) .
C4 H4 0.9500 .
C5 C6 1.382(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
O1 C7 1.4366(18) .
C7 C8 1.502(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C12 1.377(2) .
C8 C9 1.386(2) .
C9 C10 1.388(3) .
C9 H9 0.9500 .
C10 N1 1.325(3) .
C10 H10 0.9500 .
N1 C11 1.324(3) .
C11 C12 1.392(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
S2 C13 1.7776(16) .
C13 C17 1.387(2) .
C13 C14 1.395(2) .
C14 O2 1.3788(17) .
C14 C15 1.395(2) 2
C15 C16 1.393(2) .
C15 C14 1.395(2) 2
C16 C18 1.379(2) 2
C16 H16 0.9500 .
C17 C18 1.383(2) .
C17 H17 0.9500 .
C18 C16 1.379(2) 2
C18 H18 0.9500 .
O2 C19 1.4306(19) .
C19 C20 1.497(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.375(2) .
C20 C24 1.386(2) .
C21 C22 1.389(2) .
C21 H21 0.9500 .
C22 N2 1.327(3) .
C22 H22 0.9500 .
N2 C23 1.325(3) .
C23 C24 1.379(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160324
