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#$Date: 2021-06-05 21:59:48 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707045.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_7707045
loop_
_publ_author_name
'Kobayashi, Daiya'
'Hamakawa, Akira'
'Yamaguchi, Yuki'
'Takahashi, Toshiaki'
'Yanagita, Mitsuhiro'
'Arai, Shigebumi'
'Minoura, Mao'
_publ_section_title
;
 Broadened bioactivity and enhanced durability of two structurally
 distinct metal-organic frameworks containing Zn²⁺ ions and
 thiabendazole.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7176
_journal_page_last               7180
_journal_paper_doi               10.1039/d1dt00733e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C30 H18 Cl N9 S3 Zn2'
_chemical_formula_weight         766.90
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.3859(8)
_cell_length_b                   10.3859(8)
_cell_length_c                   24.7964(19)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.55
_cell_measurement_theta_min      2.27
_cell_volume                     2316.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'APEX3 with Henkan-kun-R'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Dectris Pilatus CdTe1M'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4118
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18080
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.305
_diffrn_reflns_theta_max         15.551
_diffrn_reflns_theta_min         1.395
_diffrn_source                   'BL02B1 SPring-8'
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.5645
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       plate
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 1193 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_coef       0.0155(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0169P)²+1.0048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0369
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2399
_reflns_number_total             2399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00733e2.cif
_cod_data_source_block           55_DK01_0m
_cod_depositor_comments
'Adding full bibliography for 7707045--7707046.cif.'
_cod_original_cell_volume        2316.4(4)
_cod_database_code               7707045
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.3333 0.6667 0.52342(2) 0.01312(10) Uani 1 3 d S T P . .
N1 N 0.30168(18) 0.47743(18) 0.57695(7) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.2036(2) 0.3961(2) 0.61309(8) 0.0206(4) Uani 1 1 d . . . . .
H1A H 0.1451 0.4283 0.6320 0.025 Uiso 1 1 calc R U . . .
S1 S 0.18875(6) 0.22693(6) 0.62376(2) 0.02566(13) Uani 1 1 d . . . . .
C2 C 0.3240(2) 0.2673(2) 0.57668(9) 0.0221(4) Uani 1 1 d . . . . .
H2A H 0.3602 0.2030 0.5664 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3721(2) 0.4055(2) 0.55619(8) 0.0151(3) Uani 1 1 d . . . . .
C4 C 0.4792(2) 0.4865(2) 0.51330(7) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.46871(18) 0.59544(18) 0.48903(6) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.5761(2) 0.6462(2) 0.44964(7) 0.0148(3) Uani 1 1 d . . . . .
C6 C 0.6158(2) 0.7583(2) 0.41113(9) 0.0213(4) Uani 1 1 d . . . . .
H6A H 0.5678 0.8156 0.4095 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7276(2) 0.7821(2) 0.37559(8) 0.0217(4) Uani 1 1 d . . . . .
H7A H 0.7572 0.8575 0.3490 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7986(2) 0.6977(2) 0.37775(8) 0.0191(4) Uani 1 1 d . . . . .
H8A H 0.8750 0.7171 0.3525 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7606(2) 0.5870(2) 0.41559(8) 0.0172(4) Uani 1 1 d . . . . .
H9A H 0.8086 0.5296 0.4166 0.021 Uiso 1 1 calc R U . . .
C10 C 0.6491(2) 0.5629(2) 0.45222(7) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.58595(17) 0.46120(17) 0.49409(6) 0.0135(3) Uani 1 1 d . . . . .
Zn2 Zn 0.6667 0.3333 0.52127(2) 0.01051(9) Uani 1 3 d S T P . .
Cl1 Cl 0.6667 0.3333 0.61116(3) 0.01816(16) Uani 1 3 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0441 0.0406 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2594 0.5335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0550 0.0526 '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
N2 Zn1 N2 104.24(5) . 3_565 ?
N2 Zn1 N2 104.24(5) . 2_665 ?
N2 Zn1 N2 104.24(5) 3_565 2_665 ?
N2 Zn1 N1 76.13(6) . . ?
N2 Zn1 N1 90.03(6) 3_565 . ?
N2 Zn1 N1 164.99(6) 2_665 . ?
N2 Zn1 N1 164.98(6) . 3_565 ?
N2 Zn1 N1 76.13(6) 3_565 3_565 ?
N2 Zn1 N1 90.03(6) 2_665 3_565 ?
N1 Zn1 N1 88.88(6) . 3_565 ?
N2 Zn1 N1 90.03(6) . 2_665 ?
N2 Zn1 N1 164.99(6) 3_565 2_665 ?
N2 Zn1 N1 76.13(6) 2_665 2_665 ?
N1 Zn1 N1 88.88(6) . 2_665 ?
N1 Zn1 N1 88.87(6) 3_565 2_665 ?
C1 N1 C3 111.10(17) . . ?
C1 N1 Zn1 134.15(15) . . ?
C3 N1 Zn1 111.51(12) . . ?
N1 C1 S1 114.43(16) . . ?
N1 C1 H1A 122.8 . . ?
S1 C1 H1A 122.8 . . ?
C1 S1 C2 90.07(10) . . ?
C3 C2 S1 109.70(15) . . ?
C3 C2 H2A 125.2 . . ?
S1 C2 H2A 125.2 . . ?
C2 C3 N1 114.70(17) . . ?
C2 C3 C4 130.61(18) . . ?
N1 C3 C4 114.56(16) . . ?
N2 C4 N3 115.48(16) . . ?
N2 C4 C3 117.07(17) . . ?
N3 C4 C3 127.41(17) . . ?
C4 N2 C5 104.57(15) . . ?
C4 N2 Zn1 118.38(13) . . ?
C5 N2 Zn1 136.15(12) . . ?
N2 C5 C6 130.52(17) . . ?
N2 C5 C10 108.35(15) . . ?
C6 C5 C10 121.13(17) . . ?
C7 C6 C5 117.20(19) . . ?
C7 C6 H6A 121.4 . . ?
C5 C6 H6A 121.4 . . ?
C6 C7 C8 121.57(19) . . ?
C6 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C9 C8 C7 121.77(18) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 C10 117.32(18) . . ?
C8 C9 H9A 121.3 . . ?
C10 C9 H9A 121.3 . . ?
N3 C10 C9 131.11(17) . . ?
N3 C10 C5 107.88(16) . . ?
C9 C10 C5 120.99(17) . . ?
C4 N3 C10 103.70(15) . . ?
C4 N3 Zn2 131.79(13) . . ?
C10 N3 Zn2 124.01(12) . . ?
N3 Zn2 N3 109.33(4) 2_655 3_665 ?
N3 Zn2 N3 109.33(4) 2_655 . ?
N3 Zn2 N3 109.33(4) 3_665 . ?
N3 Zn2 Cl1 109.61(4) 2_655 . ?
N3 Zn2 Cl1 109.61(4) 3_665 . ?
N3 Zn2 Cl1 109.61(4) . . ?
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
Zn1 N2 2.0715(16) . ?
Zn1 N2 2.0715(16) 3_565 ?
Zn1 N2 2.0715(16) 2_665 ?
Zn1 N1 2.2554(17) . ?
Zn1 N1 2.2554(17) 3_565 ?
Zn1 N1 2.2554(17) 2_665 ?
N1 C1 1.302(3) . ?
N1 C3 1.380(3) . ?
C1 S1 1.706(2) . ?
C1 H1A 0.9500 . ?
S1 C2 1.710(2) . ?
C2 C3 1.360(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.463(3) . ?
C4 N2 1.333(2) . ?
C4 N3 1.348(2) . ?
N2 C5 1.374(2) . ?
C5 C6 1.399(3) . ?
C5 C10 1.408(3) . ?
C6 C7 1.378(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.401(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(3) . ?
C9 H9A 0.9500 . ?
C10 N3 1.390(2) . ?
N3 Zn2 2.0085(15) . ?
Zn2 N3 2.0085(16) 2_655 ?
Zn2 N3 2.0085(15) 3_665 ?
Zn2 Cl1 2.2288(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 S1 -0.7(2) . . . . ?
Zn1 N1 C1 S1 156.59(12) . . . . ?
N1 C1 S1 C2 0.22(18) . . . . ?
C1 S1 C2 C3 0.30(18) . . . . ?
S1 C2 C3 N1 -0.7(2) . . . . ?
S1 C2 C3 C4 -176.25(17) . . . . ?
C1 N1 C3 C2 0.9(3) . . . . ?
Zn1 N1 C3 C2 -161.74(15) . . . . ?
C1 N1 C3 C4 177.17(17) . . . . ?
Zn1 N1 C3 C4 14.5(2) . . . . ?
C2 C3 C4 N2 157.6(2) . . . . ?
N1 C3 C4 N2 -17.9(2) . . . . ?
C2 C3 C4 N3 -20.3(3) . . . . ?
N1 C3 C4 N3 164.20(18) . . . . ?
N3 C4 N2 C5 0.9(2) . . . . ?
C3 C4 N2 C5 -177.25(16) . . . . ?
N3 C4 N2 Zn1 -169.94(12) . . . . ?
C3 C4 N2 Zn1 11.9(2) . . . . ?
C4 N2 C5 C6 179.2(2) . . . . ?
Zn1 N2 C5 C6 -12.4(3) . . . . ?
C4 N2 C5 C10 -0.2(2) . . . . ?
Zn1 N2 C5 C10 168.18(14) . . . . ?
N2 C5 C6 C7 -178.5(2) . . . . ?
C10 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C9 C10 N3 179.42(19) . . . . ?
C8 C9 C10 C5 1.5(3) . . . . ?
N2 C5 C10 N3 -0.6(2) . . . . ?
C6 C5 C10 N3 179.98(18) . . . . ?
N2 C5 C10 C9 177.81(18) . . . . ?
C6 C5 C10 C9 -1.7(3) . . . . ?
N2 C4 N3 C10 -1.2(2) . . . . ?
C3 C4 N3 C10 176.69(17) . . . . ?
N2 C4 N3 Zn2 170.65(13) . . . . ?
C3 C4 N3 Zn2 -11.4(3) . . . . ?
C9 C10 N3 C4 -177.1(2) . . . . ?
C5 C10 N3 C4 1.03(19) . . . . ?
C9 C10 N3 Zn2 10.2(3) . . . . ?
C5 C10 N3 Zn2 -171.68(12) . . . . ?
