Activation of the hypervalent fluoroiodane reagent by hydrogen bonding to hexafluoroisopropanol.
Minhas, Harsimran K.; Riley, William; Stuart, Alison M.; Urbonaite, Martyna; Organic & biomolecular chemistry 16 (2018) 7170–7173; doi:10.1039/c8ob02236d

data_7156434
_publ_section_title
;
 Activation of the hypervalent fluoroiodane reagent by hydrogen bonding to
 hexafluoroisopropanol.
;
_journal_issue                   39
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7170
_journal_page_last               7173
_journal_paper_doi               10.1039/c8ob02236d
_journal_volume                  16
_journal_year                    2018
_chemical_formula_moiety         'C11 H11 F O2'
_chemical_formula_sum            'C11 H11 F O2'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-01 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.199(16)
_cell_angle_gamma                90.00
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_cell_length_b                   7.747(7)
_cell_length_c                   22.119(19)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.200
_cell_measurement_theta_min      2.786
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6281
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_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.970
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_exptl_absorpt_process_details
;
absoprtion correction based on 1868 reflections(SADABS);Rint 0.1053 before
correction and 0.0613 after.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0872P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                1137
_reflns_number_total             1872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ob02236d2.cif
_cod_data_source_block           17056
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

 Adding full bibliography for 7156434--7156436.cif.
;
_cod_original_cell_volume        952.4(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7156434