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_4133743
_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            'C17 H60 N8 O21 V8'
_chemical_formula_weight         1120.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.1300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2406(14)
_cell_length_b                   11.0849(8)
_cell_length_c                   17.9819(13)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.38
_cell_volume                     4033.7(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0247
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.006
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0340P)^2^+2.4662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6268
_reflns_number_total             7185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11146_si_003.cif
_cod_data_source_block           cjp-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4133743
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.822
_shelx_res_checksum              17190
_shelx_hkl_checksum              50280