#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:56:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179354 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/51/4325164.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_4325164
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            'C62 H75 Ag6 Cl13 N12 O28 S24'
_chemical_formula_weight         3313.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.4061(19)
_cell_length_b                   16.4061(19)
_cell_length_c                   35.098(8)
_cell_measurement_reflns_used    953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.13
_cell_measurement_theta_min      2.48
_cell_volume                     8181(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.1198
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16534
_diffrn_reflns_theta_full        20.29
_diffrn_reflns_theta_max         20.29
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.8626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       block
_exptl_crystal_F_000             4827
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         1772
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0975P)²+177.1831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.2000
_reflns_number_gt                1098
_reflns_number_total             1772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102363y_si_002_2.cif
_cod_data_source_block           metallocage1
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4325164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ag1 Ag 0.94180(10) 0.59503(12) 0.12456(3) 0.0919(7) Uani 1 1 d .
N2 N 0.9698(9) 0.6497(10) 0.0684(4) 0.077(4) Uani 1 1 d .
C3 C 0.9177(13) 0.6967(14) 0.0556(4) 0.091(6) Uani 1 1 d .
H3A H 0.8568 0.6684 0.0682 0.110 Uiso 1 1 calc R
H3B H 0.9524 0.7628 0.0625 0.110 Uiso 1 1 calc R
C4 C 0.9044(14) 0.6874(17) 0.0139(5) 0.117(7) Uani 1 1 d .
H4A H 0.9045 0.7421 0.0033 0.141 Uiso 1 1 calc R
H4B H 0.8451 0.6318 0.0076 0.141 Uiso 1 1 calc R
S5 S 1.0031(3) 0.6776(4) -0.00504(11) 0.0849(15) Uani 1 1 d .
C6 C 1.0181(12) 0.6416(12) 0.0407(5) 0.076(5) Uani 1 1 d .
S7 S 1.0986(4) 0.6035(4) 0.04124(11) 0.0874(16) Uani 1 1 d .
C8 C 1.1359(12) 0.6142(12) 0.0917(4) 0.074(5) Uani 1 1 d .
H8A H 1.1264 0.6610 0.1047 0.088 Uiso 1 1 calc R
H8B H 1.0996 0.5544 0.1047 0.088 Uiso 1 1 calc R
C9 C 1.2398(12) 0.6437(17) 0.0917(3) 0.063(5) Uani 1 1 d .
C10 C 1.2620(13) 0.5718(13) 0.0903(4) 0.065(5) Uani 1 1 d .
C11 C 1.1872(12) 0.4698(12) 0.0887(4) 0.072(5) Uani 1 1 d .
H11A H 1.2082 0.4356 0.0727 0.087 Uiso 1 1 calc R
H11B H 1.1302 0.4638 0.0776 0.087 Uiso 1 1 calc R
N12 N 0.9114(10) 0.5403(9) 0.1809(3) 0.070(4) Uani 1 1 d .
C13 C 0.8126(13) 0.4954(14) 0.1950(5) 0.098(6) Uani 1 1 d .
H13A H 0.7925 0.5418 0.1966 0.117 Uiso 1 1 calc R
H13B H 0.7708 0.4461 0.1777 0.117 Uiso 1 1 calc R
C14 C 0.8093(15) 0.4570(17) 0.2316(6) 0.137(9) Uani 1 1 d .
H14A H 0.7753 0.3888 0.2298 0.165 Uiso 1 1 calc R
H14B H 0.7748 0.4750 0.2488 0.165 Uiso 1 1 calc R
S15 S 0.9189(4) 0.4934(4) 0.25024(11) 0.0875(15) Uani 1 1 d .
C16 C 0.9668(12) 0.5422(11) 0.2058(4) 0.070(5) Uani 1 1 d .
S17 S 1.0871(3) 0.5908(4) 0.19637(10) 0.0792(14) Uani 1 1 d .
Cl18 Cl -0.0001(5) 0.7876(5) 0.20367(19) 0.126(2) Uani 1 1 d .
O19 O 0.0591(13) 0.7736(14) 0.2299(6) 0.180(8) Uani 1 1 d .
O20 O -0.0955(11) 0.7311(11) 0.2118(4) 0.130(5) Uani 1 1 d .
O21 O 0.0268(12) 0.8940(13) 0.2102(5) 0.154(6) Uani 1 1 d .
O22 O 0.0157(11) 0.7726(11) 0.1642(4) 0.133(5) Uani 1 1 d .
Cl23 Cl 0.6667 0.3333 0.3333 0.095(4) Uani 1 6 d S
O24 O 0.595(2) 0.328(4) 0.3564(7) 0.320(19) Uani 1 1 d .
Cl25 Cl 0.0962(11) 0.9975(14) 0.2951(4) 0.353(9) Uani 1 1 d D
C26 C 0.0000 1.0000 0.2766(10) 0.39(7) Uani 1 3 d S
H26 H 0.0000 1.0000 0.2487 0.471 Uiso 1 3 calc SRD
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'
Ag Ag -0.8971 1.1015 '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
N2 Ag1 N12 179.0(6) . .
C6 N2 C3 111.5(14) . .
C6 N2 Ag1 131.7(12) . .
C3 N2 Ag1 116.4(10) . .
C4 C3 N2 109.9(15) . .
C4 C3 H3A 109.7 . .
N2 C3 H3A 109.7 . .
C4 C3 H3B 109.7 . .
N2 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
C3 C4 S5 106.1(13) . .
C3 C4 H4A 110.5 . .
S5 C4 H4A 110.5 . .
C3 C4 H4B 110.5 . .
S5 C4 H4B 110.5 . .
H4A C4 H4B 108.7 . .
C6 S5 C4 88.7(8) . .
N2 C6 S7 130.1(13) . .
N2 C6 S5 116.7(13) . .
S7 C6 S5 113.1(11) . .
C6 S7 C8 104.7(8) . .
C9 C8 S7 107.1(10) . .
C9 C8 H8A 110.3 . .
S7 C8 H8A 110.3 . .
C9 C8 H8B 110.3 . .
S7 C8 H8B 110.3 . .
H8A C8 H8B 108.6 . .
C10 C9 C10 121.3(18) 3_775 .
C10 C9 C8 122(2) 3_775 .
C10 C9 C8 117(2) . .
C9 C10 C9 118.5(18) 2_755 .
C9 C10 C11 120(2) 2_755 .
C9 C10 C11 122(2) . .
C10 C11 S17 109.4(10) . 15_545
C10 C11 H11A 109.8 . .
S17 C11 H11A 109.8 15_545 .
C10 C11 H11B 109.8 . .
S17 C11 H11B 109.8 15_545 .
H11A C11 H11B 108.2 . .
C16 N12 C13 112.2(13) . .
C16 N12 Ag1 128.8(11) . .
C13 N12 Ag1 119.0(10) . .
C14 C13 N12 108.0(15) . .
C14 C13 H13A 110.1 . .
N12 C13 H13A 110.1 . .
C14 C13 H13B 110.1 . .
N12 C13 H13B 110.1 . .
H13A C13 H13B 108.4 . .
C13 C14 S15 113.0(14) . .
C13 C14 H14A 109.0 . .
S15 C14 H14A 109.0 . .
C13 C14 H14B 109.0 . .
S15 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C14 S15 C16 88.4(9) . .
N12 C16 S15 117.2(13) . .
N12 C16 S17 121.2(12) . .
S15 C16 S17 121.6(11) . .
C16 S17 C11 101.4(8) . 14_565
O20 Cl18 O19 112.7(12) . .
O20 Cl18 O22 108.6(10) . .
O19 Cl18 O22 113.0(12) . .
O20 Cl18 O21 107.7(10) . .
O19 Cl18 O21 104.2(11) . .
O22 Cl18 O21 110.4(10) . .
O24 Cl23 O24 179.995(18) 2_655 17
O24 Cl23 O24 89.5(19) 2_655 3_665
O24 Cl23 O24 90.5(19) 17 3_665
O24 Cl23 O24 89.5(19) 2_655 .
O24 Cl23 O24 90.5(19) 17 .
O24 Cl23 O24 89.5(19) 3_665 .
O24 Cl23 O24 90.5(19) 2_655 18_545
O24 Cl23 O24 89.5(19) 17 18_545
O24 Cl23 O24 179.996(7) 3_665 18_545
O24 Cl23 O24 90.5(19) . 18_545
O24 Cl23 O24 90.5(19) 2_655 16_655
O24 Cl23 O24 89.5(19) 17 16_655
O24 Cl23 O24 90.5(19) 3_665 16_655
O24 Cl23 O24 180(5) . 16_655
O24 Cl23 O24 89.5(19) 18_545 16_655
Cl25 C26 Cl25 106.8(12) 3_465 .
Cl25 C26 Cl25 106.8(12) 3_465 2_675
Cl25 C26 Cl25 106.8(12) . 2_675
Cl25 C26 H26 112.0 3_465 .
Cl25 C26 H26 112.0 . .
Cl25 C26 H26 112.0 2_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.117(13) .
Ag1 N12 2.126(12) .
N2 C6 1.305(19) .
N2 C3 1.48(2) .
C3 C4 1.48(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 S5 1.830(19) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
S5 C6 1.769(16) .
C6 S7 1.72(2) .
S7 C8 1.854(14) .
C8 C9 1.52(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.39(2) 3_775
C9 C10 1.40(2) .
C10 C9 1.392(19) 2_755
C10 C11 1.50(2) .
C11 S17 1.834(14) 15_545
C11 H11A 0.9700 .
C11 H11B 0.9700 .
N12 C16 1.249(19) .
N12 C13 1.49(2) .
C13 C14 1.42(2) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 S15 1.72(2) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
S15 C16 1.749(15) .
C16 S17 1.752(18) .
S17 C11 1.834(14) 14_565
Cl18 O20 1.392(14) .
Cl18 O19 1.437(16) .
Cl18 O22 1.455(13) .
Cl18 O21 1.588(18) .
Cl23 O24 1.39(2) 2_655
Cl23 O24 1.39(2) 17
Cl23 O24 1.39(2) 3_665
Cl23 O24 1.39(2) .
Cl23 O24 1.39(2) 18_545
Cl23 O24 1.39(2) 16_655
Cl25 C26 1.725(14) .
C26 Cl25 1.725(14) 3_465
C26 Cl25 1.725(14) 2_675
C26 H26 0.9800 .
