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_7063616
_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 O8 Pr'
_chemical_formula_sum            'C11 H12 O8 Pr'
_chemical_formula_weight         413.12
_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             2022-02-18
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.705(2)
_cell_angle_beta                 107.924(2)
_cell_angle_gamma                107.681(2)
_cell_formula_units_Z            2
_cell_length_a                   6.99490(10)
_cell_length_b                   10.1549(2)
_cell_length_c                   10.6105(2)
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2340
_cell_measurement_theta_min      3.3890
_cell_volume                     670.31(3)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_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    -11.00  14.00   0.50    5.00    --   -9.95  99.00  30.00   50
  2  \w    -18.00  43.00   0.50    5.00    --   10.22 -99.00 -74.00  122
  3  \w    -58.00 -33.00   0.50    5.00    --   -9.95 125.00-180.00   50
  4  \w    -35.00  55.00   0.50    5.00    --   -9.95  77.00-180.00  180
  5  \w    -38.00 -13.00   0.50    5.00    --   -9.95 125.00  90.00   50
  6  \w    -58.00 -22.00   0.50    5.00    --   -9.95 125.00  60.00   72
  7  \w    -38.00  -7.00   0.50    5.00    --   10.22 130.00 -15.59   62
  8  \w    -25.00  21.00   0.50    5.00    --   10.22 -38.00-180.00   92
  9  \w    -35.00  -9.00   0.50    5.00    --   10.22 128.00-144.25   52
 10  \w      5.00  55.00   0.50    5.00    --   10.22-125.00  90.00  100
 11  \w    -53.00  25.00   0.50    5.00    --   10.22 -57.00 -30.00  156
 12  \w    -16.00  41.00   0.50    5.00    --   10.22 -99.00 -30.00  114
 13  \w      4.00  81.00   0.50    5.00    --   10.22  19.00 150.00  154
 14  \w    -52.00  -8.00   0.50    5.00    --   10.22 -38.00 150.00   88
;
_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      0.0086347000
_diffrn_orient_matrix_UB_12      0.0121073000
_diffrn_orient_matrix_UB_13      -0.0632484000
_diffrn_orient_matrix_UB_21      0.0436048000
_diffrn_orient_matrix_UB_22      0.0736519000
_diffrn_orient_matrix_UB_23      0.0255134000
_diffrn_orient_matrix_UB_31      0.1045761000
_diffrn_orient_matrix_UB_32      -0.0035433000
_diffrn_orient_matrix_UB_33      0.0218459000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8373
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.190
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40426
_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_density_diffrn    2.047
_exptl_crystal_F_000             402
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+0.6703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2751
_reflns_number_total             2854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           scs-kas-i3
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_original_cell_volume        670.31(2)
_cod_database_code               7063616
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Pr C H N O'
_diffrn_oxdiff_ac3_digest_frames
;
0189453f6cda86cc4393de85132814f7090002651b3
;
_diffrn_oxdiff_ac3_digest_hkl
;
01279e1401c6400720387a11224b6b3c9f6fdb
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Rotating group:
 O8(H8A,H8B), O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C4(H4), C3(H3)
;
_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 5.230
_oxdiff_exptl_absorpt_empirical_full_min 0.717