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_7063618
_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 Sm'
_chemical_formula_sum            'C11 H12 O8 Sm'
_chemical_formula_weight         422.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.467(3)
_cell_angle_beta                 108.457(3)
_cell_angle_gamma                108.869(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9193(3)
_cell_length_b                   10.1654(3)
_cell_length_c                   10.5906(4)
_cell_measurement_reflns_used    12727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1890
_cell_measurement_theta_min      2.2850
_cell_volume                     657.53(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9571
_diffrn_measured_fraction_theta_max 0.9571
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18875
_diffrn_reflns_theta_full        27.3573
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    4.500
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.1342
_exptl_crystal_description       plate
_exptl_crystal_F_000             408.4045
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         12.7336
_refine_diff_density_min         -2.2887
_refine_diff_density_rms         0.4660
_refine_ls_d_res_high            0.7733
_refine_ls_d_res_low             9.8791
_refine_ls_goodness_of_fit_ref   1.0291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0291
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1829P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2781
_reflns_number_total             2853
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           I4
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_database_code               7063618
_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:
 C11(H11a,H11b), C10(H10a,H10b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'