Superacidity in sulfated metal-organic framework-808.
Jiang, Juncong; Gándara, Felipe; Zhang, Yue-Biao; Na, Kyungsu; Yaghi, Omar M.; Klemperer, Walter G.; Journal of the American Chemical Society 136 (2014) 12844–12847; doi:10.1021/ja507119n

data_4122594
_publ_section_title
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 Superacidity in sulfated metal-organic framework-808.
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_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12844
_journal_page_last               12847
_journal_paper_doi               10.1021/ja507119n
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         '0.06(C288 H96 O555.2 S38.4 Zr96), 7.15(O)'
_chemical_formula_sum            'C18 H6 O41.85 S2.4 Zr6'
_chemical_formula_weight         1516.09
_chemical_name_systematic
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 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2014-01-23
_audit_creation_method
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Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   35.324(17)
_cell_length_b                   35.324(17)
_cell_length_c                   35.324(17)
_cell_measurement_reflns_used    4226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.108
_cell_measurement_theta_min      2.748
_cell_volume                     44077(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.1869
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            97539
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         30.166
_diffrn_reflns_theta_min         2.740
_diffrn_source                   Synchrochon
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.8335.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             11635
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0937P)^2^+322.7738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1797
_reflns_number_total             2397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja507119n_si_002.cif
_cod_data_source_block           MOF-808-2.3SO4
_cod_depositor_comments          'Adding full bibliography for 4122594.cif.'
_cod_original_cell_volume        44078(63)
_cod_original_formula_sum        'C18 H6 O41.85 S2.40 Zr6'
_cod_database_code               4122594
_shelxl_version_number           2013-4
_olex2_refinement_description
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1. Others
 Fixed Sof: O1(0.08333) O3(0.25) S1(0.1) O5(0.08333) O7(0.25) O8(0.1) O10(0.5)
 O11(0.5) O4(0.04167) O14(0.25) O15(0.125) S2(0.1) O13(0.0625) O6(0.04167)
 O9(0.2)
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