A highly efficient heterogeneous catalyst for selective oxidation of sulfides derived from an open-framework copper borovanadate containing a unique crown-shaped anion
Feng, Yuquan; Zhong, Zhiguo; Meng, Zhaohui; Ma, Keshuan; Wang, Hongwei; Feng, Xun; Wang, Suhong; Yue, Zilong; Zeng, Zhaoge; Zhang, Shuhan; Dalton Transactions  (2022) –; doi:10.1039/D2DT02575B

data_7711313
_publ_section_title
;
 A highly efficient heterogeneous catalyst for selective oxidation of
 sulfides derived from an open-framework copper borovanadate containing a
 unique crown-shaped anion
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02575B
_journal_year                    2022
_chemical_formula_sum            'C24 H104 B32 Cu6 N24 O104 V12'
_chemical_formula_weight         3731.75
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.183(2)
_cell_length_b                   19.183(2)
_cell_length_c                   19.669(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7237.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17414
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.6648
_exptl_absorpt_correction_T_min  0.6107
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3716
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.934
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0070P)^2^+380.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.2467
_reflns_number_gt                2484
_reflns_number_total             3205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt02575b2.cif
_cod_data_source_block           a
_cod_database_code               7711313