Asymmetric Catalytic Sulfoxidation by a Novel VIV8 Cluster Catalyst in the Presence of Serum Albumin: A Simple and Green Oxidation System
Tang, Jie; Yao, Peng-Fei; Xu, Xiao-Ling; Li, Hai-Ye; Huang, Fu-Ping; Nie, Qing-Qing; Luo, Mei-Yi; Yu, Qing; Bian, He-Dong; RSC Adv.  (2016) –; doi:10.1039/C6RA08153C

data_7225034
_publ_section_title
;
 Asymmetric Catalytic Sulfoxidation by a Novel VIV8 Cluster Catalyst in
 the Presence of Serum Albumin: A Simple and Green Oxidation System
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA08153C
_journal_year                    2016
_chemical_formula_moiety         'C28 H68 N8 O20 V8, 7(C H4 O)'
_chemical_formula_sum            'C35 H96 N8 O27 V8'
_chemical_formula_weight         1468.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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_date             2015-09-17
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2015-12-01 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                117.151(8)
_cell_angle_beta                 92.303(6)
_cell_angle_gamma                91.772(6)
_cell_formula_units_Z            2
_cell_length_a                   14.1442(11)
_cell_length_b                   14.9100(11)
_cell_length_c                   16.0774(13)
_cell_measurement_reflns_used    10296
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      28.5350
_cell_measurement_theta_min      3.7740
_cell_volume                     3009.9(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.8644
_diffrn_measurement_details
;
  1 omega  -27.00   51.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -16.7229   77.0000  -60.0000 78

  2 omega  -42.00   37.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -       18.2854  -57.0000  -30.0000 79

  3 omega  -45.00   19.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -       18.2854  -79.0000   88.0000 64

  4 omega   23.00   48.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -       18.2854  -79.0000   88.0000 25

  5 omega  -10.00   87.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -       18.2854   77.0000 -150.0000 97

  6 omega   -8.00   25.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -       18.2854   77.0000  -30.0000 33

  7 omega    6.00   55.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -       18.2854  -99.0000   90.0000 49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0135114000
_diffrn_orient_matrix_UB_12      -0.0104591000
_diffrn_orient_matrix_UB_13      0.0369442000
_diffrn_orient_matrix_UB_21      0.0227406000
_diffrn_orient_matrix_UB_22      -0.0463293000
_diffrn_orient_matrix_UB_23      -0.0205141000
_diffrn_orient_matrix_UB_31      0.0427570000
_diffrn_orient_matrix_UB_32      0.0249363000
_diffrn_orient_matrix_UB_33      0.0261373000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25154
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         12271
_refine_ls_number_restraints     2382
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0528P)^2^+16.0714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                10077
_reflns_number_total             12271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra08153c2.cif
_cod_data_source_block           0122-ypf-tj-v8
_cod_original_cell_volume        3009.9(4)
_cod_database_code               7225034
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32