A twofold interpenetrated three-dimensional barium(II) metal–organic framework constructed from 2,2′-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure, dihydrogen bonding and spectroscopic properties
Zhao, Xin-Yi; Yu, Hai-Yan; Zhang, Hong-Tao; Acta Crystallographica Section C Structural Chemistry 81 (2025) 43–53; doi:10.1107/S205322962401235X

data_2023339
_publ_section_title
;
 A twofold interpenetrated three-dimensional barium(II) metal--organic
 framework constructed from
 2,2&#x2032;-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure,
 dihydrogen bonding and spectroscopic properties
;
_journal_coeditor_code           VX3009
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              43
_journal_page_last               53
_journal_paper_doi               10.1107/S205322962401235X
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Ba (C12 H10 N2 O6) (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C12 H16 Ba N2 O9, 2(H2 O)'
_chemical_formula_sum            'C12 H20 Ba N2 O11'
_chemical_formula_weight         505.64
_chemical_name_systematic
'Poly[[\m-aqua-diaqua{\m~4~-2,2'-[terephthaloylbis(azanediyl)]diacetato}barium(II)] dihydrate]'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.60
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_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13468
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         1.300
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  0.9110
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.921
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0305P)^2^+0.8958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2994
_reflns_number_total             3929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vx3009sup1.cif
_cod_data_source_block           I
_cod_database_code               2023339
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.911
_shelx_hkl_checksum              12712
_shelx_res_checksum              4498
_cod_database_fobs_code 2023339