Novel Ba^2+^ and Pb^2+^ metal‒organic frameworks based on a semi-rigid tetracarboxylic acid: syntheses, structures, topologies and luminescence properties
Sun, Yanwen; Chen, Zhen; Wang, Xiaozhong; Wang, Lei; Yang, Xue; Liang, Xiaoting; Fan, Shuangshuang; Zhang, Peiran; Acta Crystallographica Section C 77 (2021) 291–298; doi:10.1107/S2053229621005143

data_2022381
_publ_section_title
;
 Novel Ba^2+^ and Pb^2+^ metal--organic frameworks based on a semi-rigid
 tetracarboxylic acid: syntheses, structures, topologies and luminescence
 properties
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              291
_journal_page_last               298
_journal_paper_doi               10.1107/S2053229621005143
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Pb2 (C23 H20 O8) (H2 O)2], 2.5H2 O'
_chemical_formula_moiety         'C23 H24 O10 Pb2, 2.5(H2 O)'
_chemical_formula_sum            'C23 H29 O12.5 Pb2'
_chemical_formula_weight         919.84
_chemical_name_systematic
'Poly[[diaqua[\m~6~-5,5'-methylenebis(2,4,6-trimethylbenzene-1,3-dicarboxylato)]dilead(II)] 2.5-hydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_c                   15.017(6)
_cell_measurement_reflns_used    2381
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.44
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_computing_cell_refinement
;
APEX2 (Bruker, 2005)
;
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;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
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SAINT (Bruker, 2005)
;
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_exptl_absorpt_coefficient_mu    13.180
_exptl_absorpt_correction_T_max  0.3527
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0833P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3016sup1.cif
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_cod_depositor_comments
'Adding full bibliography for 2022381--2022382.cif.'
_cod_original_cell_volume        2564.2(19)
_cod_original_formula_sum        'C23 H29 O12.50 Pb2'
_cod_database_code               2022381
_cod_database_fobs_code          2022381
_shelx_estimated_absorpt_t_min   0.178
_shelx_estimated_absorpt_t_max   0.352
_shelx_hkl_checksum              27617
_shelx_res_checksum              7908
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