Water-Soluble Redox-Active Cage Hosting Polyoxometalates for Selective Desulfurization Catalysis.
Cai, Li-Xuan; Li, Shao-Chuan; Yan, Dan-Ni; Zhou, Li-Peng; Guo, Fang; Sun, Qing-Fu; Journal of the American Chemical Society 140 (2018) 4869–4876; doi:10.1021/jacs.8b00394

data_4132027
_publ_section_title
;
 Water-Soluble Redox-Active Cage Hosting Polyoxometalates for Selective
 Desulfurization Catalysis.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4869
_journal_page_last               4876
_journal_paper_doi               10.1021/jacs.8b00394
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C72 H160 Mo8 N4 O28'
_chemical_formula_weight         2297.55
_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   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 94.276(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0401(15)
_cell_length_b                   22.3150(19)
_cell_length_c                   16.9829(16)
_cell_measurement_reflns_used    51042
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      28.740
_cell_measurement_theta_min      1.884
_cell_volume                     4928.1(8)
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7388
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51042
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        26.313
_diffrn_reflns_theta_max         28.740
_diffrn_reflns_theta_min         1.884
_diffrn_source                   'SSRF BL17B Beamline'
_exptl_absorpt_coefficient_mu    1.157
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10575
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0663
_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^)+(0.1027P)^2^+9.9275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8431
_reflns_number_total             10575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b00394_si_004.cif
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132027
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              18930
_shelx_hkl_checksum              53217