Single-Atom-Based Vanadium Oxide Catalysts Supported on Metal-Organic Frameworks: Selective Alcohol Oxidation and Structure-Activity Relationship.
Otake, Ken-Ichi; Cui, Yuexing; Buru, Cassandra T.; Li, Zhanyong; Hupp, Joseph T.; Farha, Omar K.; Journal of the American Chemical Society 140 (2018) 8652–8656; doi:10.1021/jacs.8b05107

data_4132612
_publ_section_title
;
 Single-Atom-Based Vanadium Oxide Catalysts Supported on Metal-Organic
 Frameworks: Selective Alcohol Oxidation and Structure-Activity
 Relationship.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8652
_journal_page_last               8656
_journal_paper_doi               10.1021/jacs.8b05107
_journal_volume                  140
_journal_year                    2018
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_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-02-24 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    0.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1452P)^2^+19.5709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             6369
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           NU-1000-V
_cod_original_cell_volume        22262(4)
_cod_original_formula_sum        'C94 H53.60 O33.70 V1.10 Zr6'
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