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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/51/4325163.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_4325163
loop_
_publ_author_name
'B. Nisar Ahamed'
'M. Arunachalam'
'Pradyut Ghosh'
_publ_section_title
;
 Mercaptothiazolinyl Functionalized Hexapodal and Tripodal Receptors on
 Benzene Platform: Formation of Silver Ion Assisted Hexanuclear
 Metallocage vs Metal-Organic Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4772
_journal_page_last               4780
_journal_paper_doi               10.1021/ic102363y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C30 H36 N6 S12'
_chemical_formula_weight         865.37
_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                71.163(9)
_cell_angle_beta                 77.511(9)
_cell_angle_gamma                84.535(9)
_cell_formula_units_Z            1
_cell_length_a                   9.524(4)
_cell_length_b                   10.240(4)
_cell_length_c                   10.575(4)
_cell_measurement_temperature    100(2)
_cell_volume                     952.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    PLATON
_computing_publication_material  'MERCURY 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8790
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    contsr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0427
_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)+(0.0434P)²+0.1899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2561
_reflns_number_total             3338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102363y_si_002_1.cif
_cod_data_source_block           HexapodalReceptorL1
_cod_original_cell_volume        952.5(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4325163
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
C2 C 0.7458(4) 0.1012(4) 0.6109(4) 0.0432(10) Uani 1 1 d .
H2A H 0.8156 0.0921 0.5323 0.052 Uiso 1 1 calc R
H2B H 0.7900 0.0674 0.6903 0.052 Uiso 1 1 calc R
C3 C 0.6122(3) 0.0188(3) 0.6319(3) 0.0268(8) Uani 1 1 d .
H3A H 0.6303 -0.0364 0.5705 0.032 Uiso 1 1 calc R
H3B H 0.5929 -0.0435 0.7245 0.032 Uiso 1 1 calc R
C5 C 0.5120(3) 0.2355(3) 0.5854(3) 0.0225(7) Uani 1 1 d .
C7 C 0.2237(3) 0.2872(3) 0.5654(3) 0.0257(7) Uani 1 1 d .
H7A H 0.2432 0.2369 0.4996 0.031 Uiso 1 1 calc R
H7B H 0.1926 0.2224 0.6553 0.031 Uiso 1 1 calc R
C8 C 0.1081(3) 0.3983(3) 0.5313(3) 0.0213(7) Uani 1 1 d .
C9 C 0.0960(3) 0.4638(3) 0.3951(3) 0.0212(7) Uani 1 1 d .
C10 C -0.0142(3) 0.5635(3) 0.3632(3) 0.0204(7) Uani 1 1 d .
C11 C -0.0328(3) 0.6262(3) 0.2169(3) 0.0240(7) Uani 1 1 d .
H11A H -0.1341 0.6463 0.2151 0.029 Uiso 1 1 calc R
H11B H 0.0006 0.5603 0.1678 0.029 Uiso 1 1 calc R
C13 C 0.1506(3) 0.7587(3) -0.0239(3) 0.0269(8) Uani 1 1 d .
C15 C 0.3279(5) 0.7844(4) -0.2415(4) 0.0534(11) Uani 1 1 d .
H15A H 0.3360 0.8264 -0.3391 0.064 Uiso 1 1 calc R
H15B H 0.4235 0.7581 -0.2223 0.064 Uiso 1 1 calc R
C16 C 0.2342(4) 0.6607(4) -0.1904(3) 0.0378(9) Uani 1 1 d .
H16A H 0.1665 0.6712 -0.2499 0.045 Uiso 1 1 calc R
H16B H 0.2933 0.5783 -0.1916 0.045 Uiso 1 1 calc R
C18 C 0.2053(3) 0.4312(3) 0.2812(3) 0.0249(7) Uani 1 1 d .
H18A H 0.2982 0.4094 0.3076 0.030 Uiso 1 1 calc R
H18B H 0.2153 0.5109 0.1998 0.030 Uiso 1 1 calc R
C20 C 0.2818(4) 0.2795(3) 0.1066(3) 0.0278(8) Uani 1 1 d .
C22 C 0.4528(4) 0.1833(4) -0.0581(4) 0.0422(10) Uani 1 1 d .
H22A H 0.5145 0.1151 -0.0071 0.051 Uiso 1 1 calc R
H22B H 0.4691 0.1782 -0.1502 0.051 Uiso 1 1 calc R
C23 C 0.4812(4) 0.3273(4) -0.0593(4) 0.0379(9) Uani 1 1 d .
H23A H 0.5820 0.3341 -0.0588 0.046 Uiso 1 1 calc R
H23B H 0.4590 0.3951 -0.1412 0.046 Uiso 1 1 calc R
N4 N 0.4851(3) 0.1106(3) 0.6066(3) 0.0243(6) Uani 1 1 d .
N17 N 0.1547(3) 0.6455(3) -0.0499(3) 0.0311(7) Uani 1 1 d .
N24 N 0.3907(3) 0.3549(3) 0.0623(3) 0.0310(7) Uani 1 1 d .
S1 S 0.68805(9) 0.27975(9) 0.58436(10) 0.0327(2) Uani 1 1 d .
S6 S 0.38526(8) 0.37367(8) 0.56006(9) 0.0286(2) Uani 1 1 d .
S12 S 0.06816(9) 0.78617(9) 0.13160(8) 0.0296(2) Uani 1 1 d .
S14 S 0.23971(10) 0.90402(9) -0.15094(9) 0.0375(3) Uani 1 1 d .
S19 S 0.14570(9) 0.28395(9) 0.24561(9) 0.0292(2) Uani 1 1 d .
S21 S 0.26454(10) 0.15567(9) 0.02432(9) 0.0360(2) 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'
N N 0.0061 0.0033 '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
C3 C2 S1 107.4(2) . .
C3 C2 H2A 110.2 . .
S1 C2 H2A 110.2 . .
C3 C2 H2B 110.2 . .
S1 C2 H2B 110.2 . .
H2A C2 H2B 108.5 . .
N4 C3 C2 111.5(3) . .
N4 C3 H3A 109.3 . .
C2 C3 H3A 109.3 . .
N4 C3 H3B 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
N4 C5 S6 125.0(2) . .
N4 C5 S1 119.5(2) . .
S6 C5 S1 115.47(18) . .
C8 C7 S6 107.2(2) . .
C8 C7 H7A 110.3 . .
S6 C7 H7A 110.3 . .
C8 C7 H7B 110.3 . .
S6 C7 H7B 110.3 . .
H7A C7 H7B 108.5 . .
C9 C8 C10 120.1(3) . 2_566
C9 C8 C7 120.2(3) . .
C10 C8 C7 119.7(3) 2_566 .
C8 C9 C10 120.4(3) . .
C8 C9 C18 119.9(3) . .
C10 C9 C18 119.6(3) . .
C8 C10 C9 119.4(3) 2_566 .
C8 C10 C11 120.6(3) 2_566 .
C9 C10 C11 120.0(3) . .
C10 C11 S12 111.4(2) . .
C10 C11 H11A 109.3 . .
S12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
S12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
N17 C13 S12 125.6(3) . .
N17 C13 S14 119.0(3) . .
S12 C13 S14 115.37(19) . .
C16 C15 S14 105.8(3) . .
C16 C15 H15A 110.6 . .
S14 C15 H15A 110.6 . .
C16 C15 H15B 110.6 . .
S14 C15 H15B 110.6 . .
H15A C15 H15B 108.7 . .
N17 C16 C15 110.3(3) . .
N17 C16 H16A 109.6 . .
C15 C16 H16A 109.6 . .
N17 C16 H16B 109.6 . .
C15 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
C9 C18 S19 109.5(2) . .
C9 C18 H18A 109.8 . .
S19 C18 H18A 109.8 . .
C9 C18 H18B 109.8 . .
S19 C18 H18B 109.8 . .
H18A C18 H18B 108.2 . .
N24 C20 S19 125.0(3) . .
N24 C20 S21 118.5(3) . .
S19 C20 S21 116.4(2) . .
C23 C22 S21 104.7(2) . .
C23 C22 H22A 110.8 . .
S21 C22 H22A 110.8 . .
C23 C22 H22B 110.8 . .
S21 C22 H22B 110.8 . .
H22A C22 H22B 108.9 . .
N24 C23 C22 109.3(3) . .
N24 C23 H23A 109.8 . .
C22 C23 H23A 109.8 . .
N24 C23 H23B 109.8 . .
C22 C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
C5 N4 C3 111.8(3) . .
C13 N17 C16 110.5(3) . .
C20 N24 C23 110.7(3) . .
C5 S1 C2 89.46(15) . .
C5 S6 C7 101.83(15) . .
C13 S12 C11 100.53(15) . .
C13 S14 C15 87.34(17) . .
C20 S19 C18 98.97(15) . .
C20 S21 C22 87.44(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C3 1.530(5) .
C2 S1 1.807(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N4 1.477(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C5 N4 1.267(4) .
C5 S6 1.761(3) .
C5 S1 1.775(3) .
C7 C8 1.518(4) .
C7 S6 1.829(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.404(4) .
C8 C10 1.408(4) 2_566
C9 C10 1.408(4) .
C9 C18 1.516(4) .
C10 C8 1.408(4) 2_566
C10 C11 1.514(4) .
C11 S12 1.841(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C13 N17 1.271(4) .
C13 S12 1.760(3) .
C13 S14 1.788(3) .
C15 C16 1.502(5) .
C15 S14 1.827(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N17 1.481(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C18 S19 1.832(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C20 N24 1.265(4) .
C20 S19 1.747(3) .
C20 S21 1.790(3) .
C22 C23 1.520(5) .
C22 S21 1.821(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N24 1.478(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101803566
