LA Dominant Windmill-Shaped V8 Clusters: A Bifunctional Heter-ogeneous Catalyst for CO2 Cycloaddition and Oxidation of Sulfides.
Cao, Jia-Peng; Xue, Yun-Shan; Li, Ning-Fang; Gong, Jun-Jie; Kang, Run-Kun; Xu, Yan; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b11146

data_4133744
_publ_section_title
;
 LA Dominant Windmill-Shaped V8 Clusters: A Bifunctional Heter-ogeneous
 Catalyst for CO2 Cycloaddition and Oxidation of Sulfides.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11146
_journal_year                    2019
_chemical_formula_sum            'C33 H92 N8 O28 V8'
_chemical_formula_weight         1456.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                63.058(5)
_cell_angle_beta                 86.238(5)
_cell_angle_gamma                87.833(5)
_cell_formula_units_Z            2
_cell_length_a                   14.200(7)
_cell_length_b                   14.687(7)
_cell_length_c                   16.060(8)
_cell_measurement_reflns_used    4289
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.19
_cell_volume                     2979(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.1239
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.424
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10336
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1660P)^2^+5.5141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2715
_refine_ls_wR_factor_ref         0.2981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6542
_reflns_number_total             10336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11146_si_005.cif
_cod_data_source_block           a01_sq
_cod_original_cell_volume        2979(2)
_cod_database_code               4133744
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.861
_shelx_res_checksum              26663
_shelx_hkl_checksum              15824
_shelx_fab_checksum              90760