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_7156436
_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_absolute_configuration ,syn
_chemical_formula_moiety         'C11 H11 F O2'
_chemical_formula_sum            'C11 H11 F O2'
_chemical_formula_weight         194.20
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-08-01 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
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_cell_measurement_reflns_used    1016
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.326
_cell_measurement_theta_min      3.324
_cell_volume                     959.5(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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       -29
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_diffrn_reflns_theta_full        25.98
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
absorption correction based on 3977 refections(SADABS);Rint 0.0699 before 
correction and 0.0478 after. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.46
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.0296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1650
_reflns_number_total             1877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ob02236d2.cif
_cod_data_source_block           17068
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        959.4(6)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7156436