#------------------------------------------------------------------------------
#$Date: 2018-09-15 14:43:36 +0300 (Sat, 15 Sep 2018) $
#$Revision: 210992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/39/7113925.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_7113925
loop_
_publ_author_name
'Tan, Yan-Xi'
'He, Yan-Ping'
'Zhang, Jian'
_publ_section_title
;
 Cooperative ion-exchange and self-redox process to load catalytic metal
 nanoparticles into a MOF with Johnson-type cages
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   46
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              6153
_journal_page_last               6156
_journal_paper_doi               10.1039/c4cc00468j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C82 H24 N O59 S14 Zn17'
_chemical_formula_weight         3527.15
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.429(5)
_cell_length_b                   24.429(5)
_cell_length_c                   45.411(11)
_cell_measurement_reflns_used    29393
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0313
_cell_measurement_theta_min      2.1467
_cell_volume                     27100(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            86165
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7586
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6916
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         2.472
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2989
_refine_ls_wR_factor_ref         0.3162
_reflns_number_gt                5342
_reflns_number_total             6555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00468j2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               7113925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+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
Zn1 Zn 0.276549(5) 0.276549(5) 0.162921(4) 0.04111(5) Uani 1 2 d S . .
Zn2 Zn 0.314291(6) 0.221409(6) 0.103319(3) 0.04879(5) Uani 1 1 d . . .
Zn3 Zn 0.196480(5) 0.196480(5) 0.123781(5) 0.04592(5) Uani 1 2 d S . .
Zn4 Zn 0.0000 0.0000 0.242090(10) 0.04670(11) Uani 0.88 8 d SP . .
S1 S 0.131950(17) 0.131950(17) 0.215520(13) 0.08156(17) Uani 1 2 d S . .
S2 S 0.23917(3) 0.0000 0.11977(2) 0.1037(3) Uani 1 2 d S . .
S3 S 0.27178(5) 0.18813(5) 0.0000 0.0655(3) Uani 0.50 2 d SP . .
S4 S 0.5000 0.23802(3) 0.135051(14) 0.07175(18) Uani 1 2 d S . .
O1 O 0.28726(12) 0.19466(11) 0.06452(5) 0.0303(7) Uani 0.25 1 d P . .
O2W O 0.32927(14) 0.24428(14) 0.06513(7) 0.0463(7) Uiso 0.25 1 d P . 1
O1W O 0.0000 0.0000 0.19671(10) 0.155(2) Uani 1 8 d S A 2
O3 O 0.08013(6) 0.08013(6) 0.29132(4) 0.1566(7) Uani 1 2 d S . 2
O4 O 0.31051(6) 0.14300(6) 0.11414(6) 0.1473(8) Uani 1 1 d . . 2
O5 O 0.05906(6) 0.05906(6) 0.24569(5) 0.1171(7) Uani 1 2 d S . 2
O6 O 0.22290(5) 0.11986(5) 0.12264(3) 0.0886(5) Uani 1 1 d . . 2
O7 O 0.38321(4) 0.23455(5) 0.12427(2) 0.0676(3) Uani 1 1 d . . 2
O8 O 0.24204(4) 0.24204(4) 0.19687(3) 0.0595(4) Uani 1 2 d S . 2
O9 O 0.35669(4) 0.27020(5) 0.16750(3) 0.0740(4) Uani 1 1 d . . 2
O10 O 0.19567(5) 0.19567(5) 0.07673(4) 0.0344(5) Uani 0.50 2 d SP . 2
O11 O 0.18891(5) 0.18891(5) 0.17005(4) 0.0988(6) Uani 1 2 d S . 2
O2 O 0.25354(3) 0.25354(3) 0.12449(2) 0.0462(3) Uani 1 2 d S . 2
C1 C 0.22175(17) 0.18270(19) 0.02528(10) 0.0498(12) Uani 0.25 1 d P . 2
C3 C 0.23701(17) 0.18859(15) 0.05993(9) 0.0317(10) Uani 0.25 1 d P . 2
C4 C 0.33620(13) 0.02976(10) 0.10388(8) 0.1693(16) Uani 1 1 d . . 2
H4A H 0.3664 0.0511 0.0990 0.203 Uiso 1 1 calc R . 2
C5 C 0.45011(7) 0.26109(9) 0.15775(4) 0.0838(6) Uani 1 1 d . . 2
C6 C 0.08492(6) 0.08492(6) 0.26398(5) 0.0751(6) Uani 1 2 d S . 2
C7 C 0.47021(8) 0.28520(12) 0.18237(5) 0.1383(10) Uani 1 1 d . . 2
H7A H 0.4487 0.2998 0.1973 0.166 Uiso 1 1 calc R . 2
C8 C 0.27032(9) 0.10841(10) 0.11764(8) 0.1261(11) Uani 1 1 d . . 2
C9 C 0.28825(11) 0.04985(10) 0.11161(7) 0.1327(11) Uani 1 1 d . . 2
C10 C 0.19026(7) 0.19026(7) 0.24890(5) 0.0739(7) Uani 1 2 d S . 2
H10A H 0.2155 0.2155 0.2559 0.089 Uiso 1 2 calc SR . 2
C11 C 0.15808(6) 0.15808(6) 0.26657(5) 0.0876(7) Uani 1 2 d S . 2
H11A H 0.1598 0.1598 0.2870 0.105 Uiso 1 2 calc SR . 2
C12 C 0.12455(6) 0.12455(6) 0.25270(5) 0.0654(6) Uani 1 2 d S . 2
C13 C 0.20523(6) 0.20523(6) 0.19268(4) 0.0534(5) Uani 1 2 d S . 2
C14 C 0.39307(6) 0.25439(6) 0.14969(3) 0.0629(4) Uani 1 1 d . . 2
C15 C 0.18113(5) 0.18113(5) 0.22118(4) 0.0538(5) Uani 1 2 d S . 2
C2 C 0.17534(18) 0.17534(18) 0.01518(11) 0.1112(18) Uani 0.50 2 d SP . 2
C20 C 0.06691(4) 0.0000 0.30977(2) 0.0070(2) Uani 1 2 d SD B 2
Zn4' Zn 0.0000 0.0000 0.25511(9) 0.0482(9) Uani 0.12 8 d SP . 2
N1 N 0.0000 0.0000 0.29856(11) 0.1061(15) Uiso 1 8 d SD . 2
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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O8 117.79(5) . .
O2 Zn1 O9 111.31(4) . 24
O8 Zn1 O9 108.15(4) . 24
O2 Zn1 O9 111.31(4) . .
O8 Zn1 O9 108.15(4) . .
O9 Zn1 O9 98.32(7) 24 .
O2W Zn2 O2 119.52(11) . .
O2W Zn2 O7 103.57(11) . .
O2 Zn2 O7 110.56(5) . .
O2W Zn2 O4 122.12(13) . .
O2 Zn2 O4 103.50(6) . .
O7 Zn2 O4 94.48(6) . .
O2W Zn2 O1 48.58(13) . .
O2 Zn2 O1 108.57(9) . .
O7 Zn2 O1 140.15(9) . .
O4 Zn2 O1 83.49(10) . .
O2W Zn2 Zn3 121.61(11) . .
O2 Zn2 Zn3 38.26(3) . .
O7 Zn2 Zn3 133.42(3) . .
O4 Zn2 Zn3 71.98(5) . .
O1 Zn2 Zn3 83.82(8) . .
O2 Zn3 O6 115.99(4) . 24
O2 Zn3 O6 115.99(4) . .
O6 Zn3 O6 127.97(7) 24 .
O2 Zn3 O11 96.16(5) . .
O6 Zn3 O11 88.39(5) 24 .
O6 Zn3 O11 88.39(5) . .
O2 Zn3 O10 91.69(6) . .
O6 Zn3 O10 88.17(5) 24 .
O6 Zn3 O10 88.17(5) . .
O11 Zn3 O10 172.15(7) . .
O2 Zn3 Zn2 37.418(16) . .
O6 Zn3 Zn2 144.04(4) 24 .
O6 Zn3 Zn2 82.80(4) . .
O11 Zn3 Zn2 113.43(4) . .
O10 Zn3 Zn2 73.10(4) . .
O2 Zn3 Zn2 37.418(16) . 24
O6 Zn3 Zn2 82.80(4) 24 24
O6 Zn3 Zn2 144.04(4) . 24
O11 Zn3 Zn2 113.43(4) . 24
O10 Zn3 Zn2 73.10(4) . 24
Zn2 Zn3 Zn2 62.675(7) . 24
Zn4' Zn4 O5 85.42(6) . .
Zn4' Zn4 O5 85.42(6) . 4
O5 Zn4 O5 89.635(10) . 4
Zn4' Zn4 O5 85.42(6) . 3
O5 Zn4 O5 170.84(12) . 3
O5 Zn4 O5 89.635(10) 4 3
Zn4' Zn4 O5 85.42(6) . 2
O5 Zn4 O5 89.635(10) . 2
O5 Zn4 O5 170.84(12) 4 2
O5 Zn4 O5 89.634(10) 3 2
Zn4' Zn4 O1W 180.000(1) . .
O5 Zn4 O1W 94.58(6) . .
O5 Zn4 O1W 94.58(6) 4 .
O5 Zn4 O1W 94.58(6) 3 .
O5 Zn4 O1W 94.58(6) 2 .
C12 S1 C15 90.01(10) . .
C9 S2 C9 88.28(17) . 23
C1 S3 C1 86.1(3) 19 .
C5 S4 C5 92.10(13) 21_655 .
C3 O1 O2W 136.5(3) . .
C3 O1 Zn2 120.7(2) . .
O2W O1 Zn2 61.32(14) . .
O1 O2W Zn2 70.10(15) . .
C8 O4 Zn2 133.77(15) . .
C6 O5 Zn4 141.66(18) . .
C6 O5 Zn4' 125.2(2) . .
Zn4 O5 Zn4' 16.42(11) . .
C8 O6 Zn3 122.27(14) . .
C14 O7 Zn2 131.60(10) . .
C13 O8 Zn1 119.20(11) . .
C14 O9 Zn1 130.88(10) . .
C3 O10 C3 81.8(4) 24 .
C3 O10 Zn3 126.2(2) 24 .
C3 O10 Zn3 126.2(2) . .
C13 O11 Zn3 144.15(16) . .
Zn1 O2 Zn2 110.26(4) . 24
Zn1 O2 Zn2 110.26(4) . .
Zn2 O2 Zn2 112.05(5) 24 .
Zn1 O2 Zn3 115.43(5) . .
Zn2 O2 Zn3 104.32(4) 24 .
Zn2 O2 Zn3 104.32(4) . .
C2 C1 C1 56.9(3) . 24
C2 C1 C3 125.7(4) . .
C1 C1 C3 95.7(2) 24 .
C2 C1 S3 115.1(4) . .
C1 C1 S3 117.26(16) 24 .
C3 C1 S3 119.2(3) . .
O1 C3 O10 131.2(4) . .
O1 C3 C1 113.3(3) . .
O10 C3 C1 114.2(3) . .
O1 C3 C3 127.5(2) . 24
O10 C3 C3 49.10(18) . 24
C1 C3 C3 84.3(2) . 24
C9 C4 C4 111.87(15) . 23
C9 C4 H4A 124.1 . .
C4 C4 H4A 124.1 23 .
C7 C5 C14 127.24(17) . .
C7 C5 S4 112.71(14) . .
C14 C5 S4 120.04(14) . .
O5 C6 O3 125.3(2) . .
O5 C6 C12 116.6(2) . .
O3 C6 C12 118.1(2) . .
C5 C7 C7 111.23(11) . 21_655
C5 C7 H7A 124.4 . .
C7 C7 H7A 124.4 21_655 .
O6 C8 O4 126.3(2) . .
O6 C8 C9 121.7(2) . .
O4 C8 C9 111.7(2) . .
C4 C9 C8 130.9(2) . .
C4 C9 S2 113.99(19) . .
C8 C9 S2 114.80(19) . .
C15 C10 C11 111.7(2) . .
C15 C10 H10A 124.1 . .
C11 C10 H10A 124.1 . .
C12 C11 C10 115.6(2) . .
C12 C11 H11A 122.2 . .
C10 C11 H11A 122.2 . .
C11 C12 C6 130.9(2) . .
C11 C12 S1 109.93(17) . .
C6 C12 S1 119.12(16) . .
O11 C13 O8 127.27(18) . .
O11 C13 C15 118.48(19) . .
O8 C13 C15 114.24(15) . .
O9 C14 O7 124.30(13) . .
O9 C14 C5 118.71(14) . .
O7 C14 C5 116.93(14) . .
C10 C15 C13 133.17(18) . .
C10 C15 S1 112.67(16) . .
C13 C15 S1 114.16(13) . .
C1 C2 C1 66.1(5) . 24
C1 C2 C2 111.8(3) . 19
C1 C2 C2 111.8(3) 24 19
Zn4 Zn4' N1 180.000(1) . .
Zn4 Zn4' O5 78.16(12) . .
N1 Zn4' O5 101.84(12) . .
Zn4 Zn4' O5 78.16(12) . 4
N1 Zn4' O5 101.84(12) . 4
O5 Zn4' O5 87.59(5) . 4
Zn4 Zn4' O5 78.16(12) . 3
N1 Zn4' O5 101.84(12) . 3
O5 Zn4' O5 156.3(2) . 3
O5 Zn4' O5 87.59(5) 4 3
Zn4 Zn4' O5 78.16(12) . 2
N1 Zn4' O5 101.84(12) . 2
O5 Zn4' O5 87.59(5) . 2
O5 Zn4' O5 156.3(2) 4 2
O5 Zn4' O5 87.59(5) 3 2
C20 N1 C20 84.92(9) 2 .
C20 N1 C20 145.4(3) 2 4
C20 N1 C20 84.92(9) . 4
C20 N1 C20 84.92(9) 2 3
C20 N1 C20 145.4(3) . 3
C20 N1 C20 84.92(9) 4 3
C20 N1 Zn4' 107.30(16) 2 .
C20 N1 Zn4' 107.30(16) . .
C20 N1 Zn4' 107.30(16) 4 .
C20 N1 Zn4' 107.30(16) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9177(11) .
Zn1 O8 1.9490(13) .
Zn1 O9 1.9749(11) 24
Zn1 O9 1.9749(11) .
Zn2 O2W 1.858(3) .
Zn2 O2 1.9347(7) .
Zn2 O7 1.9603(11) .
Zn2 O4 1.9796(16) .
Zn2 O1 1.992(2) .
Zn2 Zn3 3.0850(6) .
Zn3 O2 1.9715(12) .
Zn3 O6 1.9805(13) 24
Zn3 O6 1.9805(13) .
Zn3 O11 2.1173(19) .
Zn3 O10 2.1368(19) .
Zn3 Zn2 3.0850(6) 24
Zn4 Zn4' 0.591(4) .
Zn4 O5 2.047(2) .
Zn4 O5 2.047(2) 4
Zn4 O5 2.047(2) 3
Zn4 O5 2.047(2) 2
Zn4 O1W 2.061(5) .
S1 C12 1.708(2) .
S1 C15 1.7183(19) .
S2 C9 1.749(3) .
S2 C9 1.749(3) 23
S3 C1 1.682(4) 19
S3 C1 1.682(4) .
S4 C5 1.6927(19) 21_655
S4 C5 1.6927(18) .
O1 C3 1.254(5) .
O1 O2W 1.588(4) .
O3 C6 1.252(3) .
O4 C8 1.305(3) .
O5 C6 1.220(3) .
O5 Zn4' 2.085(2) .
O6 C8 1.213(3) .
O7 C14 1.2749(19) .
O8 C13 1.286(2) .
O9 C14 1.2622(18) .
O10 C3 1.277(4) 24
O10 C3 1.277(4) .
O11 C13 1.172(3) .
O2 Zn2 1.9347(7) 24
C1 C2 1.236(6) .
C1 C1 1.349(9) 24
C1 C3 1.624(6) .
C3 C3 1.673(8) 24
C4 C9 1.317(4) .
C4 C4 1.454(5) 23
C4 H4A 0.9300 .
C5 C7 1.356(3) .
C5 C14 1.450(2) .
C6 C12 1.462(3) .
C7 C7 1.455(4) 21_655
C7 H7A 0.9300 .
C8 C9 1.521(3) .
C10 C15 1.298(3) .
C10 C11 1.371(3) .
C10 H10A 0.9300 .
C11 C12 1.318(3) .
C11 H11A 0.9300 .
C13 C15 1.539(3) .
C2 C1 1.236(6) 24
C2 C2 1.379(10) 19
C20 N1 1.7120(17) .
Zn4' N1 1.973(6) .
Zn4' O5 2.085(2) 4
Zn4' O5 2.085(2) 3
Zn4' O5 2.085(2) 2
N1 C20 1.7120(17) 2
N1 C20 1.7120(17) 4
N1 C20 1.7120(17) 3
