#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303526.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_4303526
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 H40 N4 O2 S4'
_chemical_formula_weight         640.92
_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           SHELXL-97
_cell_angle_alpha                93.617(1)
_cell_angle_beta                 101.032(1)
_cell_angle_gamma                108.264(1)
_cell_formula_units_Z            2
_cell_length_a                   8.8095(5)
_cell_length_b                   11.6885(7)
_cell_length_c                   17.0124(10)
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.26
_cell_measurement_theta_min      2.35
_cell_volume                     1618.48(16)
_computing_cell_refinement       'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17739
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9371
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0787
_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)+(0.1374P)²+0.9680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2442
_reflns_number_gt                3727
_reflns_number_total             5707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901613s_si_001_2.cif
_cod_data_source_block           ic12852
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4303526
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.54796(16) 0.86316(11) 0.39051(8) 0.0712(4) Uani 1 1 d . . .
S2 S 0.11231(19) 1.02848(17) 0.36854(9) 0.0951(5) Uani 1 1 d . . .
O1 O 0.1775(4) 0.7775(3) 0.27301(19) 0.0735(9) Uani 1 1 d . . .
H1 H 0.2322 0.8478 0.2922 0.110 Uiso 1 1 calc R . .
N1 N 0.3833(4) 1.0084(3) 0.2699(2) 0.0563(9) Uani 1 1 d . . .
N2 N 0.3117(5) 0.9120(3) 0.0273(2) 0.0631(10) Uani 1 1 d . . .
C1 C 0.2528(8) 1.0279(5) 0.4611(3) 0.0867(16) Uani 1 1 d . . .
H1A H 0.2054 0.9548 0.4842 0.104 Uiso 1 1 calc R . .
H1B H 0.3536 1.0240 0.4479 0.104 Uiso 1 1 calc R . .
C2 C 0.7065(7) 0.8665(5) 0.4774(3) 0.0776(14) Uani 1 1 d . . .
H2A H 0.6701 0.7927 0.5018 0.093 Uiso 1 1 calc R . .
H2B H 0.8047 0.8675 0.4592 0.093 Uiso 1 1 calc R . .
C3 C 0.6467(6) 0.9995(5) 0.3518(3) 0.0714(13) Uani 1 1 d . . .
H3A H 0.6575 1.0696 0.3889 0.086 Uiso 1 1 calc R . .
H3B H 0.7558 1.0018 0.3475 0.086 Uiso 1 1 calc R . .
C4 C 0.5493(6) 1.0050(4) 0.2702(3) 0.0658(12) Uani 1 1 d . . .
H4A H 0.6093 1.0769 0.2494 0.079 Uiso 1 1 calc R . .
H4B H 0.5400 0.9347 0.2337 0.079 Uiso 1 1 calc R . .
C5 C 0.3948(7) 1.1285(5) 0.3063(3) 0.0736(14) Uani 1 1 d . . .
H5A H 0.4378 1.1878 0.2717 0.088 Uiso 1 1 calc R . .
H5B H 0.4731 1.1488 0.3578 0.088 Uiso 1 1 calc R . .
C6 C 0.2330(8) 1.1404(6) 0.3201(3) 0.0924(18) Uani 1 1 d . . .
H6A H 0.1663 1.1417 0.2680 0.111 Uiso 1 1 calc R . .
H6B H 0.2582 1.2187 0.3517 0.111 Uiso 1 1 calc R . .
C7 C 0.2855(6) 0.9802(4) 0.1859(3) 0.0627(12) Uani 1 1 d . . .
H7A H 0.3448 1.0337 0.1525 0.075 Uiso 1 1 calc R . .
H7B H 0.1829 0.9952 0.1845 0.075 Uiso 1 1 calc R . .
C8 C 0.2500(5) 0.8495(4) 0.1517(3) 0.0567(11) Uani 1 1 d . . .
C9 C 0.1955(5) 0.7566(4) 0.1966(3) 0.0604(12) Uani 1 1 d . . .
C10 C 0.1518(5) 0.6339(4) 0.1634(3) 0.0651(12) Uani 1 1 d . . .
H10 H 0.1158 0.5727 0.1946 0.078 Uiso 1 1 calc R . .
C11 C 0.1614(5) 0.6044(4) 0.0876(3) 0.0649(12) Uani 1 1 d . . .
H11 H 0.1310 0.5230 0.0669 0.078 Uiso 1 1 calc R . .
C12 C 0.2170(5) 0.6954(4) 0.0386(3) 0.0580(11) Uani 1 1 d . . .
C13 C 0.2608(5) 0.8189(4) 0.0719(3) 0.0543(11) Uani 1 1 d . . .
C14 C 0.2259(6) 0.6721(4) -0.0418(3) 0.0691(13) Uani 1 1 d . . .
H14 H 0.1977 0.5922 -0.0655 0.083 Uiso 1 1 calc R . .
C15 C 0.2748(6) 0.7637(5) -0.0854(3) 0.0706(13) Uani 1 1 d . . .
H15 H 0.2796 0.7484 -0.1390 0.085 Uiso 1 1 calc R . .
C16 C 0.3179(6) 0.8820(5) -0.0476(3) 0.0702(13) Uani 1 1 d . . .
H16 H 0.3539 0.9449 -0.0776 0.084 Uiso 1 1 calc R . .
S3 S 0.22423(18) 0.28636(13) 0.11655(9) 0.0794(4) Uani 1 1 d . . .
S4 S 0.79483(18) 0.87145(12) 0.13127(8) 0.0769(4) Uani 1 1 d . . .
O2 O 0.8456(5) 0.4511(4) 0.2310(3) 0.0895(11) Uani 1 1 d . . .
H2 H 0.7999 0.5005 0.2180 0.134 Uiso 1 1 calc R . .
N3 N 0.6301(5) 0.5616(3) 0.2333(2) 0.0581(9) Uani 1 1 d . . .
N4 N 0.6908(6) 0.5224(5) 0.4780(3) 0.0918(15) Uani 1 1 d . . .
C17 C 0.7148(7) 0.8070(5) 0.0268(3) 0.0861(16) Uani 1 1 d . . .
H17A H 0.6132 0.7405 0.0222 0.103 Uiso 1 1 calc R . .
H17B H 0.6896 0.8683 -0.0041 0.103 Uiso 1 1 calc R . .
C18 C 0.1705(7) 0.2385(6) 0.0085(4) 0.100(2) Uani 1 1 d . . .
H18A H 0.0643 0.1749 -0.0043 0.120 Uiso 1 1 calc R . .
H18B H 0.1579 0.3067 -0.0184 0.120 Uiso 1 1 calc R . .
C19 C 0.4170(6) 0.4062(5) 0.1294(3) 0.0708(13) Uani 1 1 d . . .
H19A H 0.4993 0.3730 0.1175 0.085 Uiso 1 1 calc R . .
H19B H 0.4063 0.4646 0.0926 0.085 Uiso 1 1 calc R . .
C20 C 0.4692(6) 0.4686(4) 0.2163(3) 0.0636(12) Uani 1 1 d . . .
H20A H 0.3892 0.5055 0.2266 0.076 Uiso 1 1 calc R . .
H20B H 0.4705 0.4081 0.2527 0.076 Uiso 1 1 calc R . .
C21 C 0.6260(6) 0.6733(4) 0.1990(3) 0.0620(12) Uani 1 1 d . . .
H21A H 0.5899 0.7220 0.2349 0.074 Uiso 1 1 calc R . .
H21B H 0.5479 0.6522 0.1474 0.074 Uiso 1 1 calc R . .
C22 C 0.7929(6) 0.7466(5) 0.1875(3) 0.0804(15) Uani 1 1 d . . .
H22A H 0.8363 0.6930 0.1599 0.096 Uiso 1 1 calc R . .
H22B H 0.8657 0.7779 0.2402 0.096 Uiso 1 1 calc R . .
C23 C 0.7041(6) 0.5864(4) 0.3211(3) 0.0648(12) Uani 1 1 d . . .
H23A H 0.6234 0.5969 0.3500 0.078 Uiso 1 1 calc R . .
H23B H 0.7956 0.6621 0.3321 0.078 Uiso 1 1 calc R . .
C24 C 0.7633(6) 0.4876(4) 0.3526(3) 0.0667(13) Uani 1 1 d . . .
C25 C 0.8325(6) 0.4272(5) 0.3067(4) 0.0757(15) Uani 1 1 d . . .
C26 C 0.8991(7) 0.3382(5) 0.3365(5) 0.100(2) Uani 1 1 d . . .
H26 H 0.9453 0.2975 0.3044 0.120 Uiso 1 1 calc R . .
C27 C 0.8932(8) 0.3141(6) 0.4139(6) 0.115(3) Uani 1 1 d . . .
H27 H 0.9382 0.2570 0.4343 0.137 Uiso 1 1 calc R . .
C28 C 0.8231(8) 0.3714(6) 0.4624(5) 0.098(2) Uani 1 1 d . . .
C29 C 0.7567(7) 0.4599(5) 0.4331(4) 0.0810(17) Uani 1 1 d . . .
C30 C 0.8160(10) 0.3483(7) 0.5438(5) 0.121(3) Uani 1 1 d . . .
H30 H 0.8575 0.2909 0.5664 0.146 Uiso 1 1 calc R . .
C31 C 0.7492(12) 0.4104(9) 0.5859(5) 0.137(4) Uani 1 1 d . . .
H31 H 0.7439 0.3967 0.6388 0.164 Uiso 1 1 calc R . .
C32 C 0.6877(8) 0.4948(8) 0.5522(4) 0.117(3) Uani 1 1 d . . .
H32 H 0.6405 0.5356 0.5837 0.140 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
_geom_angle_publ_flag
C3 S1 C2 101.0(3) . . ?
C6 S2 C1 103.6(3) . . ?
C5 N1 C4 109.4(4) . . ?
C5 N1 C7 111.0(3) . . ?
C4 N1 C7 109.2(4) . . ?
C16 N2 C13 117.3(4) . . ?
C2 C1 S2 115.1(4) 2_676 . ?
C1 C2 S1 113.2(4) 2_676 . ?
C4 C3 S1 110.6(3) . . ?
N1 C4 C3 114.5(4) . . ?
N1 C5 C6 115.3(5) . . ?
C5 C6 S2 118.0(4) . . ?
N1 C7 C8 111.7(3) . . ?
C9 C8 C13 118.5(4) . . ?
C9 C8 C7 120.3(4) . . ?
C13 C8 C7 121.1(4) . . ?
O1 C9 C8 122.4(4) . . ?
O1 C9 C10 116.8(4) . . ?
C8 C9 C10 120.8(5) . . ?
C11 C10 C9 120.9(4) . . ?
C10 C11 C12 121.0(4) . . ?
C14 C12 C11 124.5(4) . . ?
C14 C12 C13 117.4(4) . . ?
C11 C12 C13 118.0(4) . . ?
N2 C13 C8 117.9(4) . . ?
N2 C13 C12 121.3(4) . . ?
C8 C13 C12 120.7(4) . . ?
C15 C14 C12 121.0(4) . . ?
C14 C15 C16 117.8(5) . . ?
N2 C16 C15 125.2(5) . . ?
C19 S3 C18 102.4(3) . . ?
C22 S4 C17 106.4(3) . . ?
C20 N3 C21 112.2(3) . . ?
C20 N3 C23 111.0(4) . . ?
C21 N3 C23 111.8(3) . . ?
C32 N4 C29 116.4(6) . . ?
C18 C17 S4 113.2(4) 2_665 . ?
C17 C18 S3 117.5(4) 2_665 . ?
C20 C19 S3 109.2(3) . . ?
N3 C20 C19 112.6(4) . . ?
N3 C21 C22 111.1(4) . . ?
C21 C22 S4 114.6(3) . . ?
N3 C23 C24 113.3(4) . . ?
C25 C24 C29 119.1(5) . . ?
C25 C24 C23 120.4(5) . . ?
C29 C24 C23 120.5(5) . . ?
O2 C25 C24 121.9(5) . . ?
O2 C25 C26 116.2(6) . . ?
C24 C25 C26 121.9(6) . . ?
C27 C26 C25 118.2(7) . . ?
C26 C27 C28 122.3(6) . . ?
C27 C28 C29 119.8(7) . . ?
C27 C28 C30 123.4(7) . . ?
C29 C28 C30 116.7(8) . . ?
N4 C29 C28 123.1(6) . . ?
N4 C29 C24 118.1(5) . . ?
C28 C29 C24 118.8(7) . . ?
C31 C30 C28 118.7(8) . . ?
C30 C31 C32 120.4(8) . . ?
N4 C32 C31 124.7(9) . . ?
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
S1 C3 1.792(5) . ?
S1 C2 1.818(5) . ?
S2 C6 1.766(7) . ?
S2 C1 1.808(6) . ?
O1 C9 1.356(6) . ?
N1 C5 1.464(6) . ?
N1 C4 1.474(6) . ?
N1 C7 1.478(5) . ?
N2 C16 1.315(6) . ?
N2 C13 1.375(5) . ?
C1 C2 1.471(7) 2_676 ?
C2 C1 1.471(7) 2_676 ?
C3 C4 1.503(6) . ?
C5 C6 1.535(8) . ?
C7 C8 1.513(6) . ?
C8 C9 1.382(6) . ?
C8 C13 1.410(6) . ?
C9 C10 1.411(7) . ?
C10 C11 1.338(7) . ?
C11 C12 1.417(6) . ?
C12 C14 1.399(7) . ?
C12 C13 1.421(6) . ?
C14 C15 1.348(7) . ?
C15 C16 1.391(7) . ?
S3 C19 1.795(5) . ?
S3 C18 1.813(6) . ?
S4 C22 1.791(5) . ?
S4 C17 1.800(6) . ?
O2 C25 1.354(7) . ?
N3 C20 1.453(6) . ?
N3 C21 1.471(5) . ?
N3 C23 1.482(5) . ?
N4 C32 1.326(7) . ?
N4 C29 1.349(8) . ?
C17 C18 1.481(9) 2_665 ?
C18 C17 1.481(9) 2_665 ?
C19 C20 1.524(7) . ?
C21 C22 1.509(7) . ?
C23 C24 1.497(6) . ?
C24 C25 1.365(8) . ?
C24 C29 1.434(7) . ?
C25 C26 1.421(8) . ?
C26 C27 1.370(10) . ?
C27 C28 1.377(10) . ?
C28 C29 1.412(8) . ?
C28 C30 1.436(10) . ?
C30 C31 1.323(12) . ?
C31 C32 1.372(12) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127242
