A new three-dimensional barium(II) coordination polymer constructed from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structure, Hirshfeld surface analysis and properties.
Ding, Xin Yu; Yu, Hai Yan; Zhang, Hong Tao; Wang, Xiao Long; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624008544

data_2312596
_publ_section_title
;
 A new three-dimensional barium(II) coordination polymer constructed from
 N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis,
 structure, Hirshfeld surface analysis and properties.
;
_journal_coeditor_code           YD3048
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624008544
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ba (C14 H6 N2 O8) (H2 O1)2]'
_chemical_formula_moiety         'C14 H10 Ba N2 O10'
_chemical_formula_sum            'C14 H10 Ba N2 O10'
_chemical_formula_weight         503.58
_chemical_name_systematic
Poly[diaqua[\m~5~-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)diacetato]barium(II)]
_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
_cell_angle_alpha                75.4150(10)
_cell_angle_beta                 76.6280(10)
_cell_angle_gamma                68.3770(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3856(2)
_cell_length_b                   8.4080(2)
_cell_length_c                   14.5603(4)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.65
_cell_volume                     803.76(4)
_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)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18743
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.926
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.533
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_description       sheet
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0177
_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^)+(0.0198P)^2^+0.2261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                3422
_reflns_number_total             3670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yd3048sup1.cif
_cod_data_source_block           I
_cod_database_code               2312596
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              58767
_shelx_res_checksum              70985
_cod_database_fobs_code 2312596