Controllable Synthesis of Lindqvist Alkoxopolyoxovanadate Clusters as Heterogeneous Catalysts for Sulfoxidation of Sulfides.
Li, Ji-Kun; Dong, Jing; Wei, Chuan-Ping; Yang, Song; Chi, Ying-Nan; Xu, Yan-Qing; Hu, Chang-Wen; Inorganic chemistry 56 (2017) 5748–5756; doi:10.1021/acs.inorgchem.7b00366

data_4345730
_publ_section_title
;
 Controllable Synthesis of Lindqvist Alkoxopolyoxovanadate Clusters as
 Heterogeneous Catalysts for Sulfoxidation of Sulfides.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5748
_journal_page_last               5756
_journal_paper_doi               10.1021/acs.inorgchem.7b00366
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C42 H56 Cu2 N4 O25 V6'
_chemical_formula_sum            'C42 H56 Cu2 N4 O25 V6'
_chemical_formula_weight         1449.62
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.018(6)
_cell_angle_beta                 81.561(6)
_cell_angle_gamma                64.109(5)
_cell_formula_units_Z            1
_cell_length_a                   10.8434(18)
_cell_length_b                   11.3914(18)
_cell_length_c                   12.250(2)
_cell_measurement_reflns_used    2279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      2.20
_cell_volume                     1341.8(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12929
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.687
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  0.6960
_exptl_absorpt_correction_T_min  0.5620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.693
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_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0759P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2970
_reflns_number_total             4983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00366_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4345729--4345733.cif.'
_cod_database_code               4345730
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.696
_shelx_res_checksum              74506
_shelx_hkl_checksum              89101