Selectivity switch in the aerobic oxygenation of sulfides photocatalysed by visible-light-responsive decavanadate
Li, Chifeng; Mizuno, Noritaka; Murata, Kei; Ishii, Kazuyuki; Suenobu, Tomoyoshi; Yamaguchi, Kazuya; Suzuki, Kosuke; Green Chemistry 22 (2020) 3896–3905; doi:10.1039/D0GC01500H

data_7240578
_publ_section_title
;
 Selectivity switch in the aerobic oxygenation of sulfides photocatalysed
 by visible-light-responsive decavanadate
;
_journal_issue                   12
_journal_name_full               'Green Chemistry'
_journal_page_first              3896
_journal_page_last               3905
_journal_paper_doi               10.1039/D0GC01500H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C96 H80 O28 P4 V10'
_chemical_formula_weight         2314.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-27 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.411(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2892(4)
_cell_length_b                   20.1324(4)
_cell_length_c                   18.9867(5)
_cell_measurement_reflns_used    23590
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.2550
_cell_measurement_theta_min      2.0800
_cell_volume                     4587.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42677
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.086
_diffrn_reflns_theta_min         2.641
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         13400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0664P)^2^+384.7232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9931
_reflns_number_total             13400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc01500h2.cif
_cod_data_source_block           TPPV10_MeCNMEK
_cod_depositor_comments
;Adding full bibliography for 7240578.cif.

 Adding full bibliography for 7240578.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240578
_shelx_shelxl_version_number     2018/3
_shelxl_version_number           2014/6
_shelx_res_checksum              44028
_shelx_hkl_checksum              20915