#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:47:15 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059710.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_7059710
loop_
_publ_author_name
'Talha, Khalid'
Alamgir,
'He, Tao'
'Xie, Lin-Hua'
'Wang, Bin'
'Zhao, Min-Jian'
'Zhang, Yong-Zheng'
'Chen, Qiang'
'Li, Jian-Rong'
_publ_section_title
;
 A three-dimensional metal--organic framework with high performance of
 dual cation sensing synthesized via single-crystal transformation
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11829
_journal_page_last               11834
_journal_paper_doi               10.1039/D0NJ02617D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C9 H2 N15 O4 S Zn2'
_chemical_formula_weight         547.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-07 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2632(7)
_cell_length_b                   25.2792(15)
_cell_length_c                   10.2353(4)
_cell_measurement_reflns_used    4972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8010
_cell_measurement_theta_min      3.9110
_cell_volume                     4466.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.1688
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17473
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.472
_diffrn_reflns_theta_min         3.347
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    0.813
_exptl_crystal_description       'block shaped colorless crystal'
_exptl_crystal_F_000             1076
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4755
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0643P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                3505
_reflns_number_total             4755
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02617d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059709--7059710.cif.

 Adding full bibliography for 7059709--7059710.cif.
;
_cod_database_code               7059710
_shelx_shelxl_version_number     2018/1
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+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_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
C1 C 0.4758(2) 0.2533(2) 0.3106(4) 0.0555(11) Uani 1 1 d . U . . .
C4 C 0.250000 0.2912(3) 0.6333(6) 0.0577(17) Uani 1 2 d S TU P . .
C6 C 0.4581(7) 0.3995(4) 0.6121(14) 0.167(4) Uani 1 1 d D U . . .
C7 C 0.4814(6) 0.4523(3) 0.5766(15) 0.165(3) Uani 1 1 d D U . . .
C8 C 0.4587(12) 0.4816(6) 0.484(2) 0.230(10) Uani 0.5 1 d D U P . .
H8 H 0.425252 0.468731 0.420558 0.276 Uiso 0.5 1 calc R U P . .
C9 C 0.4829(14) 0.5295(6) 0.481(3) 0.259(13) Uani 0.5 1 d D U P . .
H9 H 0.473933 0.550371 0.407417 0.311 Uiso 0.5 1 calc R U P . .
N1 N 0.48465(19) 0.25959(16) 0.4382(3) 0.0541(9) Uani 1 1 d . U . . .
N2 N 0.5590(2) 0.2441(3) 0.4628(4) 0.0851(16) Uani 1 1 d . U . . .
N3 N 0.5912(2) 0.2288(3) 0.3577(4) 0.0901(15) Uani 1 1 d . U . . .
N4 N 0.53948(19) 0.23359(16) 0.2562(3) 0.0544(10) Uani 1 1 d . U . . .
N5 N 0.4108(3) 0.2638(4) 0.2455(4) 0.117(3) Uani 1 1 d . U . . .
N6 N 0.31343(18) 0.28577(13) 0.5612(4) 0.0501(9) Uani 1 1 d . U . . .
N7 N 0.2870(2) 0.2798(3) 0.4393(5) 0.1049(19) Uani 1 1 d . U . . .
N8 N 0.250000 0.2973(4) 0.7636(7) 0.116(4) Uani 1 2 d S TU P . .
O1 O 0.4561(4) 0.3690(2) 0.5736(11) 0.169(3) Uani 1 1 d D U . . .
O2 O 0.4159(9) 0.3991(5) 0.7243(15) 0.307(8) Uani 1 1 d D U . . .
S1 S 0.5444(5) 0.4922(3) 0.6419(11) 0.245(5) Uani 0.5 1 d D U P . .
Zn01 Zn 0.42761(2) 0.29542(2) 0.58360(8) 0.04438(15) Uani 1 1 d . U . . .
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'
Zn Zn 0.2839 1.4301 '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
N1 C1 N4 111.3(3) . . ?
N1 C1 N5 124.5(4) . . ?
N4 C1 N5 124.2(4) . . ?
N6 C4 N6 111.1(6) 4 . ?
N6 C4 N8 124.3(3) 4 . ?
N6 C4 N8 124.3(3) . . ?
O1 C6 O2 110.9(13) . . ?
O1 C6 C7 136.1(16) . . ?
O2 C6 C7 111.7(12) . . ?
C9 C7 C8 49.3(18) 2_665 . ?
C9 C7 C6 132.7(13) 2_665 . ?
C8 C7 C6 130.2(14) . . ?
C9 C7 S1 98.1(11) 2_665 2_665 ?
C8 C7 S1 73.5(11) . 2_665 ?
C6 C7 S1 128.5(11) . 2_665 ?
C9 C7 S1 76.4(12) 2_665 . ?
C8 C7 S1 98.7(11) . . ?
C6 C7 S1 131.1(12) . . ?
S1 C7 S1 58.5(7) 2_665 . ?
C7 C8 C9 118.3(13) . . ?
C7 C8 S1 46.8(8) . . ?
C9 C8 S1 71.8(8) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
S1 C8 H8 166.5 . . ?
C7 C9 C8 119.1(14) 2_665 . ?
C7 C9 S1 47.3(9) 2_665 . ?
C8 C9 S1 74.2(8) . . ?
C7 C9 H9 120.4 2_665 . ?
C8 C9 H9 120.4 . . ?
S1 C9 H9 159.7 . . ?
C1 N1 N2 104.9(3) . . ?
C1 N1 Zn01 137.0(3) . . ?
N2 N1 Zn01 117.0(3) . . ?
N3 N2 N1 110.0(4) . . ?
N2 N3 N4 109.2(3) . . ?
C1 N4 N3 104.7(3) . . ?
C1 N4 Zn01 138.1(3) . 6_654 ?
N3 N4 Zn01 116.8(3) . 6_654 ?
C4 N6 N7 104.4(4) . . ?
C4 N6 Zn01 137.5(3) . . ?
N7 N6 Zn01 117.2(3) . . ?
N7 N7 N6 109.9(2) 4 . ?
C6 O1 Zn01 147.7(12) . . ?
S1 S1 C7 61.1(6) 2_665 2_665 ?
S1 S1 C7 60.4(5) 2_665 . ?
C7 S1 C7 100.6(9) 2_665 . ?
S1 S1 C8 82.8(8) 2_665 2_665 ?
C7 S1 C8 43.9(6) 2_665 2_665 ?
C7 S1 C8 80.5(9) . 2_665 ?
S1 S1 C9 79.8(8) 2_665 2_665 ?
C7 S1 C9 79.2(9) 2_665 2_665 ?
C7 S1 C9 42.3(6) . 2_665 ?
C8 S1 C9 42.3(6) 2_665 2_665 ?
S1 S1 C9 54.5(7) 2_665 . ?
C7 S1 C9 34.6(6) 2_665 . ?
C7 S1 C9 68.3(7) . . ?
C8 S1 C9 28.3(10) 2_665 . ?
C9 S1 C9 46.3(11) 2_665 . ?
S1 S1 C8 51.7(6) 2_665 . ?
C7 S1 C8 67.5(7) 2_665 . ?
C7 S1 C8 34.4(5) . . ?
C8 S1 C8 49.4(11) 2_665 . ?
C9 S1 C8 28.1(10) 2_665 . ?
C9 S1 C8 34.0(5) . . ?
O1 Zn01 N4 109.2(3) . 6_655 ?
O1 Zn01 N6 111.3(2) . . ?
N4 Zn01 N6 109.72(15) 6_655 . ?
O1 Zn01 N1 105.7(3) . . ?
N4 Zn01 N1 110.62(15) 6_655 . ?
N6 Zn01 N1 110.15(14) . . ?
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
C1 N1 1.324(5) . ?
C1 N4 1.329(5) . ?
C1 N5 1.332(6) . ?
C4 N6 1.327(5) 4 ?
C4 N6 1.327(5) . ?
C4 N8 1.342(9) . ?
C6 O1 0.867(10) . ?
C6 O2 1.361(14) . ?
C6 C7 1.441(12) . ?
C7 C9 1.25(2) 2_665 ?
C7 C8 1.262(16) . ?
C7 S1 1.616(11) 2_665 ?
C7 S1 1.626(11) . ?
C8 C9 1.28(2) . ?
C8 S1 2.20(2) . ?
C8 H8 0.9300 . ?
C9 S1 2.18(2) . ?
C9 H9 0.9300 . ?
N1 N2 1.365(5) . ?
N1 Zn01 2.001(3) . ?
N2 N3 1.272(6) . ?
N3 N4 1.375(5) . ?
N4 Zn01 1.995(4) 6_654 ?
N6 N7 1.337(6) . ?
N6 Zn01 1.999(3) . ?
N7 N7 1.278(9) 4 ?
O1 Zn01 1.927(5) . ?
S1 S1 1.58(2) 2_665 ?
