Comparative study of luminescent Cd-MOF and Cd-MOF@HNT nanomaterials for the detection of hydroxyl-functionalized nitroaromatic compounds
Arya, Kushal; Mehra, Sanjay; Kumar, Ajay; Saini, Vaneet; Kumar, Arvind; Mehta, Surinder Kumar; Kataria, Ramesh; New Journal of Chemistry 48 (2024) 20018–20033; doi:10.1039/D4NJ04352A

data_7063523
_publ_section_title
;
 Comparative study of luminescent Cd-MOF and Cd-MOF@HNT nanomaterials for
 the detection of hydroxyl-functionalized nitroaromatic compounds
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20018
_journal_page_last               20033
_journal_paper_doi               10.1039/D4NJ04352A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C30 H24 N6 O14 Zn4, 5(H2 O)'
_chemical_formula_sum            'C30 H34 N6 O19 Zn4'
_chemical_formula_weight         1044.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2c94b5
_audit_creation_date             2022-07-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-02 deposited with the CCDC.	2024-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                81.756(2)
_cell_angle_beta                 87.651(2)
_cell_angle_gamma                75.422(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6476(3)
_cell_length_b                   10.3299(3)
_cell_length_c                   10.6385(3)
_cell_measurement_reflns_used    7327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3040
_cell_measurement_theta_min      3.4050
_cell_volume                     1015.47(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_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    -50.00 -10.00   0.50   12.00    --   -9.95 112.00 -47.00   80
  2  \w     -5.00  49.00   0.50   12.00    --   10.22-112.00-139.00  108
  3  \w    -58.00 -33.00   0.50   12.00    --   -9.95 125.00-150.00   50
  4  \w    -59.00 -33.00   0.50   12.00    --   -9.95 -38.00 -60.00   52
  5  \w    -31.00  -5.00   0.50   12.00    --   10.22 126.00 134.36   52
  6  \w      6.00  74.00   0.50   12.00    --   10.22  57.00 150.00  136
  7  \w    -19.00  22.00   0.50   12.00    --   10.22 -99.00 -30.00   82
  8  \w     11.00  56.00   0.50   12.00    --   10.22-125.00  90.00   90
  9  \w    -33.00  -4.00   0.50   12.00    --   10.22 126.00 -50.82   58
 10  \w      0.00  69.00   0.50   12.00    --   10.22  38.00 -60.00  138
 11  \w    -53.00 -27.00   0.50   12.00    --   10.22 -77.00 150.00   52
 12  \w      5.00  31.00   0.50   12.00    --   10.22 -77.00 150.00   52
 13  \w    -52.00  22.00   0.50   12.00    --   10.22 -38.00  30.00  148
 14  \w    -60.00  -2.00   0.50   12.00    --   10.22 -19.00 -30.00  116
 15  \w     43.00  71.00   0.50   12.00    --   10.22  19.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0757335000
_diffrn_orient_matrix_UB_12      0.0153839000
_diffrn_orient_matrix_UB_13      -0.0040314000
_diffrn_orient_matrix_UB_21      0.0042101000
_diffrn_orient_matrix_UB_22      0.0218929000
_diffrn_orient_matrix_UB_23      -0.0660394000
_diffrn_orient_matrix_UB_31      0.0042116000
_diffrn_orient_matrix_UB_32      -0.0664451000
_diffrn_orient_matrix_UB_33      -0.0126982000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12097
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.366
_diffrn_reflns_theta_min         3.350
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_preparation       Solvothermal
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0387
_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/[\s^2^(Fo^2^)+(0.0540P)^2^+0.5314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3442
_reflns_number_total             4333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04352a2.cif
_cod_data_source_block           PUC5
_cod_depositor_comments          'Adding full bibliography for 7063523.cif.'
_cod_database_code               7063523
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         ' Zn C H N O'
_shelx_estimated_absorpt_t_max   0.670
_shelx_estimated_absorpt_t_min   0.618
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: N2A(0.7) C10A(0.7) C11A(0.7) H11A(0.7) N2B(0.3) C10B(0.3)
 C11B(0.3) H11B(0.3) H12(0.7) H12A(0.3) O10(0.5) H10B(0.5) H10C(0.5)
3.a Riding coordinates:
 O10(H10B,H10C), O9(H9A,H9B)
3.b Free rotating group:
 O8(H8A,H8B)
3.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C13(H13A,H13B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C10A(H10A), C8(H8), C11A(H11A), C11B(H11B),
 C12(H12), C12(H12A)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.672