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_7063613
_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        syntheiszed
_chemical_formula_moiety         'C11 H12 O8 Tb'
_chemical_formula_sum            'C11 H12 O8 Tb'
_chemical_formula_weight         431.14
_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
_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                93.276(2)
_cell_angle_beta                 108.127(3)
_cell_angle_gamma                108.882(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8323(2)
_cell_length_b                   10.0734(3)
_cell_length_c                   10.5238(3)
_cell_measurement_reflns_used    7355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3610
_cell_measurement_theta_min      3.3510
_cell_volume                     641.19(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  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.941
_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     19.00  45.00   0.50    2.74    --   -9.95  53.00 145.00   52
  2  \w    -33.00  -8.00   0.50    2.74    --   -9.95 -53.00   0.00   50
  3  \w    -53.00  28.00   0.50    2.74    --   10.22 -53.00   0.00  162
  4  \w     31.00  57.00   0.50    2.74    --   10.22  53.00 145.00   52
  5  \w    -57.00  -3.00   0.50    2.74    --   -9.95 125.00 -90.00  108
  6  \w    -57.00 -32.00   0.50    2.74    --   -9.95 125.00-150.00   50
  7  \w    -22.00  58.00   0.50    2.74    --   -9.95  19.00 -90.00  160
  8  \w    -58.00  -4.00   0.50    2.74    --   -9.95 -38.00-150.00  108
  9  \w    -53.00  27.00   0.50    2.74    --   10.22 -57.00 120.00  160
 10  \w     29.00  55.00   0.50    2.74    --   10.22-125.00-120.00   52
 11  \w    -28.00   0.00   0.50    2.74    --   10.22 120.00 138.72   56
 12  \w      3.00  28.00   0.50    2.74    --   10.22 -57.00 -30.00   50
 13  \w    -50.00 -25.00   0.50    2.74    --   10.22 -57.00 -30.00   50
 14  \w    -14.00  33.00   0.50    2.74    --   10.22 -99.00-150.00   94
 15  \w    -15.00  59.00   0.50    2.74    --   10.22  77.00  90.00  148
 16  \w    -32.00  -7.00   0.50    2.74    --   10.22 127.00-141.34   50
;
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.941
_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            8144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.334
_diffrn_reflns_theta_min         3.251
_exptl_absorpt_coefficient_mu    5.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26226
_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            colorless
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.902
_refine_diff_density_min         -2.351
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0650P)^2^+0.1499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2611
_reflns_number_total             2731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           gjp-i8
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_database_code               7063613
_shelx_shelxl_version_number     2017/1
_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
O4: within 2A with sigma of 0.5 and sigma for terminal atoms of 1 within 2A
Uanis(C00J) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O4) = Uanis(O4A)
3. Rigid body (RIGU) restrains
 O4, O4A, C00J
 with sigma for 1-2 distances of 0.5 and sigma for 1-3 distances of 0.5
 O4A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Fixed Sof: O4(0.4) O4A(0.6)
5.a Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
5.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00C), C00F(H00E,H00F)
5.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00H(H00H), C00K(H00K)
;
_shelx_res_checksum              32563
_shelx_hkl_checksum              25649
_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
;