The Role of a Three Dimensionally Ordered Defect Sublattice on the Acidity of a Sulfonated Metal-Organic Framework.
Taylor, Jared M.; Komatsu, Tokutaro; Dekura, Shun; Otsubo, Kazuya; Takata, Masaki; Kitagawa, Hiroshi; Journal of the American Chemical Society 137 (2015) 11498–11506; doi:10.1021/jacs.5b07267

data_4129504
_publ_section_title
;
 The Role of a Three Dimensionally Ordered Defect Sublattice on the
 Acidity of a Sulfonated Metal-Organic Framework.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11498
_journal_page_last               11506
_journal_paper_doi               10.1021/jacs.5b07267
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C119.68001 O290.64267 S14.96 Zr20.84'
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_chemical_name_common            Zr6O7.24(OH)0.89L4.31_(H2O)55
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_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_symmetry_space_group_name_Hall  '-I 2 2 3'
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_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'imaging plate'
_diffrn_measurement_device_type  debye-scherrer
_diffrn_radiation_monochromator  Si
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             24697.09
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colorless
_pd_instr_location               ' ?'
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_pd_proc_ls_profile_function     'split pseudo-Voigt function'
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_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
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_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01788
_refine_ls_R_Fsqd_factor         0.01787
_refine_ls_R_I_factor            0.03898
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
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