Designer μ-oxo-bridged hypervalent iodine(III) organocatalysts for greener oxidations.
Dohi, Toshifumi; Takenaga, Naoko; Fukushima, Kei-Ichiro; Uchiyama, Teruyoshi; Kato, Daishi; Motoo, Shiro; Fujioka, Hiromichi; Kita, Yasuyuki; Chemical communications (Cambridge, England) 46 (2010) 7697–7699; doi:10.1039/c0cc03213a

data_7112903
_publ_section_title
;
 Designer \m-oxo-bridged hypervalent iodine(III) organocatalysts for
 greener oxidations.
;
_journal_issue                   41
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7697
_journal_page_last               7699
_journal_paper_doi               10.1039/c0cc03213a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C20 H22 I2 O5 '
_chemical_formula_sum            'C20 H22 I2 O5'
_chemical_formula_weight         596.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.424(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9139(7)
_cell_length_b                   10.7578(8)
_cell_length_c                   20.8239(15)
_cell_measurement_reflns_used    2777
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      66.9
_cell_measurement_theta_min      4.1
_cell_volume                     2150.9(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_diffrn_ambient_temperature      153.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24378
_diffrn_reflns_theta_full        68.10
_diffrn_reflns_theta_max         68.10
_exptl_absorpt_coefficient_mu    23.192
_exptl_absorpt_correction_T_max  0.395
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152.00
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.34
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3905
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0437P)^2^+6.5609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                3686
_reflns_number_total             3905
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0cc03213a.txt
_cod_data_source_block           '_RGK1792cfmlt'
_cod_original_formula_sum        'C20 H22 I2 O5 '
_cod_database_code               7112903