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_7063566
_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         'C21 H14 Cd N4 O8, C3 H7 N O'
_chemical_formula_sum            'C24 H21 Cd N5 O9'
_chemical_formula_weight         635.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-04-11
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.253(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1793(9)
_cell_length_b                   6.27470(10)
_cell_length_c                   20.2026(5)
_cell_measurement_reflns_used    13336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0820
_cell_measurement_theta_min      3.2350
_cell_volume                     3106.85(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution
'olex2.solve 1.5-ac5-024 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.921
_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    -41.00 -16.00   0.50   18.41    --   -9.79 106.00-152.00   50
  2  \w     -7.00  18.00   0.50   18.41    --   10.07-106.00 109.00   50
  3  \w     -8.00  30.00   0.50   18.41    --   -9.79  57.00 -60.00   76
  4  \w      8.00  34.00   0.50   18.41    --   -9.79  38.00 -90.00   52
  5  \w     22.00  50.00   0.50   18.41    --   -9.79  57.00  90.00   56
  6  \w    -72.00 -42.00   0.50   18.41    --   -9.79 -77.00  60.00   60
  7  \w    -33.00  15.00   0.50   18.41    --   -9.79 -77.00  60.00   96
  8  \w    -58.00  -3.00   0.50   18.41    --   -9.79 125.00 120.00  110
  9  \w     -5.00  43.00   0.50   18.41    --   10.07 -99.00 -30.00   96
 10  \w    -52.00  24.00   0.50   18.41    --   10.07 -38.00 -30.00  152
 11  \w    -44.00  22.00   0.50   18.41    --   10.07 -19.00  60.00  132
 12  \w    -17.00  37.00   0.50   18.41    --   10.07 -99.00  60.00  108
;
_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      0.0269459000
_diffrn_orient_matrix_UB_12      -0.0407411000
_diffrn_orient_matrix_UB_13      0.0090418000
_diffrn_orient_matrix_UB_21      -0.0104497000
_diffrn_orient_matrix_UB_22      -0.1054193000
_diffrn_orient_matrix_UB_23      -0.0023996000
_diffrn_orient_matrix_UB_31      0.0009348000
_diffrn_orient_matrix_UB_32      -0.0034393000
_diffrn_orient_matrix_UB_33      -0.0348116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28608
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.358
_diffrn_reflns_theta_min         3.247
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_preparation       Synthesized
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4785
_reflns_number_total             6474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04352a2.cif
_cod_data_source_block           PUC-10
_cod_database_code               7063566
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N O Cd'
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.993
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4), C13(H13), C10(H10), C9(H9), N3(H3A), C12(H12),
 C20(H20), C21(H21), C22(H22)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              94904
_shelx_fab_checksum              8705
_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 1.478
_oxdiff_exptl_absorpt_empirical_full_min 0.575