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_7063617
_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_compound_source        synthesized
_chemical_formula_moiety         'C11 H12 Dy O8'
_chemical_formula_sum            'C11 H12 Dy O8'
_chemical_formula_weight         434.710
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2024-07-04
_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                93.118(2)
_cell_angle_beta                 108.138(2)
_cell_angle_gamma                108.871(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8112(2)
_cell_length_b                   10.0395(3)
_cell_length_c                   10.5052(3)
_cell_measurement_reflns_used    6821
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2670
_cell_measurement_theta_min      3.3610
_cell_volume                     636.29(4)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9310
_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    -49.00 -12.00   0.50    2.00    --   -9.95 113.00   4.00   74
  2  \w     -3.00  46.00   0.50    2.00    --   10.22-113.00 -87.00   98
  3  \w    -21.00  53.00   0.50    2.00    --   -9.95  38.00 -60.00  148
  4  \w    -22.00  48.00   0.50    2.00    --   -9.95  38.00  30.00  140
  5  \w    -58.00 -26.00   0.50    2.00    --   -9.95 125.00  30.00   64
  6  \w    -52.00 -26.00   0.50    2.00    --   -9.95 125.00 -30.00   52
  7  \w    -37.00  -4.00   0.50    2.00    --   10.22 126.00-166.85   66
  8  \w     11.00  53.00   0.50    2.00    --   10.22-125.00-180.00   84
  9  \w    -11.00  29.00   0.50    2.00    --   10.22 -99.00-150.00   80
 10  \w      7.00  59.00   0.50    2.00    --   10.22-125.00   0.00  104
 11  \w    -41.00  -8.00   0.50    2.00    --   10.22 131.00 -53.26   66
 12  \w     29.00  74.00   0.50    2.00    --   10.22  38.00 120.00   90
 13  \w    -57.00  -9.00   0.50    2.00    --   10.22 -19.00  30.00   96
 14  \w    -57.00  18.00   0.50    2.00    --   10.22 -19.00 120.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9310
_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       -12
_diffrn_reflns_number            7762
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9310
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    5.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35570
_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            colourless
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_description       block
_exptl_crystal_F_000             416.372
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.008
_refine_diff_density_max         3.4602
_refine_diff_density_min         -4.3380
_refine_diff_density_rms         0.3142
_refine_ls_d_res_high            0.7719
_refine_ls_d_res_low             6.2610
_refine_ls_goodness_of_fit_ref   1.0301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0301
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1026P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2584
_reflns_number_total             2700
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           gjp-i9
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_database_code               7063617
_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. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(O9)
3. Others
 Fixed Sof: O4(0.7) O9(0.3)
4.a Rotating group:
 O8(H8a,H8b), O7(H7a,H7b)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C11(H11a,H11b)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C5(H5), C6(H6)
;
_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
;