Design and synthesis of 2D coordination polymers from isophthalic and adipic acids: exploring Tb-based luminescent sensors for Cr3+, Fe3+ and p-NA
Sen, Charanjeet; Singh, Rohit; Devi, Swaita; Niharika,; Singhaal, Richa; Sahoo, Subash Chandra; Sheikh, Haq Nawaz; New Journal of Chemistry 49 (2025) 2350–2364; doi:10.1039/D4NJ05061D

data_7063612
_publ_section_title
;
 Design and synthesis of 2D coordination polymers from isophthalic and
 adipic acids: exploring Tb-based luminescent sensors for Cr3+, Fe3+ and
 p-NA
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2350
_journal_page_last               2364
_journal_paper_doi               10.1039/D4NJ05061D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C11 H12 Ce O8'
_chemical_formula_sum            'C11 H12 Ce O8'
_chemical_formula_weight         412.33
_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_creation_date             2024-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                95.190(3)
_cell_angle_beta                 107.780(3)
_cell_angle_gamma                107.272(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0312(3)
_cell_length_b                   10.1657(3)
_cell_length_c                   10.6142(4)
_cell_measurement_reflns_used    8860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9670
_cell_measurement_theta_min      3.2290
_cell_volume                     676.03(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_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    -34.00  -4.00   0.50    2.50    --   -9.32  91.00 -79.00   60
  2  \w    -19.00  38.00   0.50    2.50    --    9.60 -91.00 166.00  114
  3  \w    -18.00  30.00   0.50    2.50    --   -9.32  38.00  60.00   96
  4  \w    -54.00  -8.00   0.50    2.50    --   -9.32 125.00 -90.00   92
  5  \w     -4.00  27.00   0.50    2.50    --   -9.32-109.00 115.99   62
  6  \w    -14.00  11.00   0.50    2.50    --    9.60 -99.00-120.00   50
  7  \w    -54.00  22.00   0.50    2.50    --    9.60 -38.00-150.00  152
  8  \w    -30.00  -3.00   0.50    2.50    --    9.60 116.00 -62.27   54
  9  \w     -1.00  31.00   0.50    2.50    --    9.60 -77.00   0.00   64
 10  \w     23.00  49.00   0.50    2.50    --    9.60-125.00 120.00   52
 11  \w    -39.00  19.00   0.50    2.50    --    9.60 -38.00-120.00  116
 12  \w    -35.00  30.00   0.50    2.50    --    9.60 -77.00  30.00  130
 13  \w    -38.00  -7.00   0.50    2.50    --    9.60 126.00  55.17   62
 14  \w    -58.00  21.00   0.50    2.50    --    9.60 -19.00 120.00  158
 15  \w     24.00  56.00   0.50    2.50    --    9.60-125.00 -90.00   64
 16  \w      6.00  31.00   0.50    2.50    --    9.60  57.00 150.00   50
 17  \w    -31.00  -6.00   0.50    2.50    --    9.60 -77.00   0.00   50
 18  \w     -4.00  70.00   0.50    2.50    --    9.60  38.00 150.00  148
;
_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      0.0958301000
_diffrn_orient_matrix_UB_12      -0.0009581000
_diffrn_orient_matrix_UB_13      0.0471030000
_diffrn_orient_matrix_UB_21      0.0004800000
_diffrn_orient_matrix_UB_22      0.0557264000
_diffrn_orient_matrix_UB_23      0.0455622000
_diffrn_orient_matrix_UB_31      -0.0593973000
_diffrn_orient_matrix_UB_32      -0.0495313000
_diffrn_orient_matrix_UB_33      0.0288754000
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9770
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.186
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.007
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.003
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0044(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0310P)^2^+0.6429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2726
_reflns_number_total             2800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           gjp-i1_auto
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_database_code               7063612
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H O Ce'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.85 with sigma of 0.02
 O7-H7A = O7-H7B
 0.85 with sigma of 0.02
 H8A-H8B
 1.34 with sigma of 0.04
 H7A-H7B
 1.34 with sigma of 0.04
 Ce1-H7A \\sim Ce1-H7B
 with sigma of 0.02
 Ce1-H8A \\sim Ce1-H8B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C6(H6)
;
_shelx_res_checksum              85013
_shelx_hkl_checksum              64966
_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 2.815
_oxdiff_exptl_absorpt_empirical_full_min 0.849