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_7063611
_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 La O8'
_chemical_formula_sum            'C11 H12 La O8'
_chemical_formula_weight         411.119
_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_primary     iterative
_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                95.843(2)
_cell_angle_beta                 107.336(2)
_cell_angle_gamma                106.890(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0722(1)
_cell_length_b                   10.1817(2)
_cell_length_c                   10.6172(2)
_cell_measurement_reflns_used    8728
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0300
_cell_measurement_theta_min      3.4050
_cell_volume                     683.29(3)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9476
_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    -35.00 -10.00   0.50    5.00    --   -9.32 116.00 177.00   50
  2  \w    -59.00 -34.00   0.50    5.00    --   -9.32 165.00 -34.00   50
  3  \w     31.00  56.00   0.50    5.00    --    9.60-165.00 -58.00   50
  4  \w      0.00  25.00   0.50    5.00    --    9.60-116.00  89.00   50
  5  \w     18.00  50.00   0.50    5.00    --   -9.32  38.00 120.00   64
  6  \w    -53.00  -9.00   0.50    5.00    --   -9.32 125.00 -30.00   88
  7  \w    -56.00 -31.00   0.50    5.00    --   -9.32 125.00-120.00   50
  8  \w    -41.00  15.00   0.50    5.00    --   -9.32 -77.00 -90.00  112
  9  \w    -20.00  11.00   0.50    5.00    --   -9.32  38.00 120.00   62
 10  \w    -25.00  10.00   0.50    5.00    --   -9.32 -77.00-180.00   70
 11  \w     13.00  56.00   0.50    5.00    --    9.60-125.00-120.00   86
 12  \w     38.00  72.00   0.50    5.00    --    9.60  19.00-120.00   68
 13  \w    -29.00  -4.00   0.50    5.00    --    9.60 122.00 129.36   50
 14  \w    -38.00 -13.00   0.50    5.00    --    9.60 126.00  73.59   50
 15  \w    -12.00  16.00   0.50    5.00    --    9.60 -99.00  30.00   56
 16  \w      7.00  56.00   0.50    5.00    --    9.60-125.00-180.00   98
 17  \w    -61.00  21.00   0.50    5.00    --    9.60 -19.00-150.00  164
 18  \w      0.00  56.00   0.50    5.00    --    9.60  57.00 120.00  112
 19  \w    -34.00  -5.00   0.50    5.00    --    9.60 -77.00-180.00   58
 20  \w    -52.00  22.00   0.50    5.00    --    9.60 -38.00 -60.00  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      -0.1016321000
_diffrn_orient_matrix_UB_12      -0.0204893000
_diffrn_orient_matrix_UB_13      -0.0497160000
_diffrn_orient_matrix_UB_21      -0.0415603000
_diffrn_orient_matrix_UB_22      0.0163230000
_diffrn_orient_matrix_UB_23      0.0503026000
_diffrn_orient_matrix_UB_31      0.0201413000
_diffrn_orient_matrix_UB_32      0.0696405000
_diffrn_orient_matrix_UB_33      -0.0106571000
_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  0.0243
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9476
_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            9684
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9476
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         3.20
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94780
_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    1.998
_exptl_crystal_description       block
_exptl_crystal_F_000             398.172
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.6774
_refine_diff_density_min         -0.3631
_refine_diff_density_rms         0.0802
_refine_ls_d_res_high            0.7805
_refine_ls_d_res_low             6.3736
_refine_ls_extinction_coef       0.0043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0337
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.0317
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+0.6184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0432
_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                2769
_reflns_number_total             2838
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           GJP-I0_auto
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_database_code               7063611
_chemical_oxdiff_formula         'C H N O La'
_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
 O7-H7a = O7-H7b
 0.85 with sigma of 0.02
 O8-H8a = O8-H8b
 0.85 with sigma of 0.02
 H7a-H7b
 1.34 with sigma of 0.04
 H8a-H8b
 1.34 with sigma of 0.04
 La1-H8a \\sim La1-H8b
 with sigma of 0.02
 La1-H7a \\sim La1-H7b
 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)
;
_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 1.094
_oxdiff_exptl_absorpt_empirical_full_min 0.924