Unprecedented 3D-coordination polymeric frameworks of 5-aminoisophthalate with alkaline earth metals (Sr and Ba): catalytic and luminescent properties
Singh, Atom Rajiv; Rajpurohit, Anil Singh; Sharma, Aribam Rishikanta; Jaccob, Madhavan; Laishram, Raju; Lonibala, Rajkumari; CrystEngComm 28 (2026) 1431–1443; doi:10.1039/D5CE01093D

data_7251573
_publ_section_title
;
 Unprecedented 3D-coordination polymeric frameworks of 5-aminoisophthalate
 with alkaline earth metals (Sr and Ba): catalytic and luminescent
 properties
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1431
_journal_page_last               1443
_journal_paper_doi               10.1039/D5CE01093D
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C32 H21 Ba4 Cl N4 O16'
_chemical_formula_sum            'C32 H21 Ba4 Cl N4 O16'
_chemical_formula_weight         1302.34
_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_method           SHELXL-2018/3
_audit_update_record
;
2019-07-08 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                76.4290(10)
_cell_angle_beta                 87.0900(10)
_cell_angle_gamma                73.4270(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5210(2)
_cell_length_b                   9.8113(2)
_cell_length_c                   12.5148(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.92
_cell_measurement_theta_min      2.46
_cell_volume                     860.27(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32740
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.458
_exptl_absorpt_coefficient_mu    4.680
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.5251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.514
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0131P)^2^+1.3321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4188
_reflns_number_total             5022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01093d2.cif
_cod_data_source_block           ba-r1
_cod_depositor_comments
'Adding full bibliography for 7251572--7251573.cif.'
_cod_database_code               7251573
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.652
_shelx_res_checksum              77717