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_4133745
_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            'C16 H60 N8 O24 V8'
_chemical_formula_weight         1156.24
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                106.159(3)
_cell_angle_beta                 98.602(3)
_cell_angle_gamma                91.609(3)
_cell_formula_units_Z            2
_cell_length_a                   10.860(3)
_cell_length_b                   10.943(3)
_cell_length_c                   18.188(5)
_cell_measurement_reflns_used    8.5953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      2.37
_cell_volume                     2047.2(10)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0339
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13786
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.182
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       spindle-shape
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0554P)^2^+15.8759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5843
_reflns_number_total             7024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11146_si_002.cif
_cod_data_source_block           cjp-3
_cod_original_cell_volume        2047.1(10)
_cod_database_code               4133745
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.838
_shelx_res_checksum              32007
_shelx_hkl_checksum              57980