2-Iodoxybenzoic acid ditriflate: the most powerful hypervalent iodine(V) oxidant
Yusubov, Mekhman S.; Soldatova, Natalya S.; Postnikov, Pavel; Valiev, Rashid R.; Yoshimura, Akira; Wirth, Thomas; Nemykin, Victor; Zhdankin, Viktor V.; Chemical Communications  (2019) –; doi:10.1039/C9CC04203B

data_7123613
_publ_section_title
;
 2-Iodoxybenzoic acid ditriflate: the most powerful hypervalent iodine(V)
 oxidant
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04203B
_journal_year                    2019
_chemical_formula_moiety         'C9 H9 F6 I1 O11 S2'
_chemical_formula_sum            'C9 H9 F6 I O11 S2'
_chemical_formula_weight         598.19
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2019-04-06 deposited with the CCDC.    2019-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.086(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4493(5)
_cell_length_b                   5.7324(2)
_cell_length_c                   20.1514(14)
_cell_measurement_reflns_used    8356
_cell_measurement_temperature    123
_cell_measurement_theta_max      68
_cell_measurement_theta_min      3
_cell_volume                     1771.01(15)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device       'Rigaku RAPID-II'
_diffrn_measurement_device_type  'Image Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8356
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_diffrn_reflns_theta_max         68.171
_diffrn_reflns_theta_min         3.409
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  2
_diffrn_standards_number         8356
_exptl_absorpt_coefficient_mu    17.569
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         6.17
_refine_diff_density_min         -2.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2746
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.0005036
_refine_ls_shift/su_mean         0.0000112
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.13P)^2^ +40.86P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2581
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2581
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                1810
_reflns_number_total             2811
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.73
_oxford_diffrn_Wilson_scale      2.85
_oxford_refine_ls_r_factor_ref   0.1213
_oxford_refine_ls_scale          0.579(3)
_oxford_reflns_number_all        2746
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c9cc04203b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1771.01(12)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C9 H9 F6 I1 O11 S2'
_cod_database_code               7123613