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_4132614
_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
_chemical_formula_moiety         'C18 H6 O34.4 Hf6 V1.44'
_chemical_formula_sum            'C18 H6 Hf6 O34.4 V1.44'
_chemical_formula_weight         1916.92
_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 :2'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   34.893(3)
_cell_length_b                   34.893(3)
_cell_length_c                   34.893(3)
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.54
_cell_volume                     42483(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12914
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         1.651
_diffrn_source                   'MoK\a I\mS microfocus source with MX Optics'
_exptl_absorpt_coefficient_mu    5.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            'greenish yellow''
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             13104
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
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_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6583
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+211.7187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1386
_reflns_number_total             1919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b05107_si_002.cif
_cod_data_source_block           Hf-MOF-808-V-HT
_cod_original_cell_volume        42483(10)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'C18 H6 O34.4 Hf6 V1.44'
_cod_database_code               4132614
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              53180
_shelx_hkl_checksum              1192
_shelx_fab_checksum              10618