Highly selective detection of TNP over other nitro compounds in water: the role of selective host‒guest interactions in Zr-NDI MOF
Radha, Govu; Leelasree, T.; Muthukumar, D.; Pillai, Renjith S.; Aggarwal, Himanshu; New Journal of Chemistry 45 (2021) 12931–12937; doi:10.1039/D1NJ02343H

data_7060752
_publ_section_title
;
 Highly selective detection of TNP over other nitro compounds in water:
 the role of selective host--guest interactions in Zr-NDI MOF
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12931
_journal_page_last               12937
_journal_paper_doi               10.1039/D1NJ02343H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C17 H7 N O18 Zr3'
_chemical_formula_sum            'C17 H7 N O18 Zr3'
_chemical_formula_weight         786.912
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_Int_Tables_number      72
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.4898(12)
_cell_length_b                   25.2933(9)
_cell_length_c                   33.1199(16)
_cell_measurement_reflns_used    12007
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.8360
_cell_measurement_theta_min      4.6310
_cell_volume                     18002.3(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9829
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -89.00 -52.00   0.50   30.00    --    0.00 -77.00  30.00   74
  2  \w    -17.00  25.00   0.50   30.00    --    0.00  57.00-120.00   84
  3  \w     -4.00  23.00   0.50   30.00    --    0.00 -77.00  30.00   54
  4  \w     15.00  42.00   0.50   30.00    --    0.00  37.00  30.00   54
  5  \w    -49.00  18.00   0.50   30.00    --    0.00 -37.00  90.00  134
  6  \w     33.00  88.00   0.50   30.00    --    0.00  57.00-120.00  110
  7  \w     10.00 117.00   0.50  120.00    --   90.00 -82.00 120.00  214
  8  \w     92.00 179.00   0.50  120.00    --   90.00  15.00-180.00  174
  9  \w      5.00  41.00   0.50  120.00    --   90.00 -82.00   0.00   72
 10  \w     14.00  41.00   0.50  120.00    --   90.00 -82.00  60.00   54
 11  \w     89.00 116.00   0.50  120.00    --   90.00 -82.00  60.00   54
 12  \w      1.00 104.00   0.50  120.00    --   90.00 -61.00 120.00  206
 13  \w     67.00 118.00   0.50  120.00    --   90.00 -82.00   0.00  102
 14  \w      3.00 109.00   0.50  120.00    --   90.00 -30.00-180.00  212
 15  \w      5.00 104.00   0.50  120.00    --   90.00 -61.00   0.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9829
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            54320
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9829
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         71.75
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    6.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             6061.059
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.0788
_refine_diff_density_min         -1.8381
_refine_diff_density_rms         0.1590
_refine_ls_d_res_high            0.8118
_refine_ls_d_res_low             10.7449
_refine_ls_goodness_of_fit_ref   1.0766
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     361
_refine_ls_number_reflns         8830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0766
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.0033
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1312P)^2^+142.7418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2586
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                5970
_reflns_number_total             8830
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj02343h2.cif
_cod_data_source_block           HA_ZrNDI
_cod_depositor_comments          'Adding full bibliography for 7060752.cif.'
_cod_database_code               7060752
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C7(H7), C14(H14), C16(H16), C17(H17)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;