Ba-MOFs with tetrazole-based acetic acids: unusual configuration, novel topology and high proton conductivity.
Yang, Jie; Zhang, Shunlin; Feng, Zhe; Cao, Ying; Zhu, Dun-Ru; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11975–11985; doi:10.1039/d1dt02116h

data_7707926
_publ_section_title
;
 Ba-MOFs with tetrazole-based acetic acids: unusual configuration, novel
 topology and high proton conductivity.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11975
_journal_page_last               11985
_journal_paper_doi               10.1039/d1dt02116h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C15 H11 Ba N12 O7, C2 H8 N, 3(H2 O) '
_chemical_formula_sum            'C17 H25 Ba N13 O10'
_chemical_formula_weight         708.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-25 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_min      2.7430
_cell_volume                     5567.3(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
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_computing_molecular_graphics    SHELXTL
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_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0694
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_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
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_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.230
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.977
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4912
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0527P)^2^+10.7362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4038
_reflns_number_total             4911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02116h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7707926--7707928.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7707926
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.724
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