Preparation and structure of phenolic aryliodonium salts.
Yoshimura, Akira; Shea, Michael T.; Guselnikova, Olga; Postnikov, Pavel S.; Rohde, Gregory T.; Saito, Akio; Yusubov, Mekhman S.; Nemykin, Victor N.; Zhdankin, Viktor V.; Chemical communications (Cambridge, England) 54 (2018) 10363–10366; doi:10.1039/c8cc06211k

data_7122222
_publ_section_title
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 Preparation and structure of phenolic aryliodonium salts.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10363
_journal_page_last               10366
_journal_paper_doi               10.1039/c8cc06211k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C10 H8 I O S, C F3 O3 S'
_chemical_formula_sum            'C11 H8 F3 I O4 S2'
_chemical_formula_weight         452.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
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2018-07-12 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)
;
_computing_data_collection
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CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)
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CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)
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_computing_molecular_graphics
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Mercury 3.3 (Build RC5)
POV-Ray for Windows- version 3.7.0.msvc10.win64
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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Sir 2004, release 1.00, M. C. Burla, R. Caliandro, M. Camalli,
B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo,
G. Polidori & R. Spagna, J. Appl. Cryst. (2005). 38, 381-388.
;
_diffrn_ambient_temperature      173(2)
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_diffrn_detector_area_resol_mean 10.0000
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
;
Crystal Goniometer
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_diffrn_measurement_device_type
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Rigaku RAXIS conversion
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_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  'Graphite Monochromator'
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_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_source                   'Sealed Tube'
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_exptl_absorpt_correction_T_min  0.585
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;
FS_PROCESS, CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)
;
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Platelet
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.241
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2720
_reflns_number_total             3454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06211k2.cif
_cod_data_source_block           20171016-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 7122217--7122222.cif.
;
_cod_original_cell_volume        1508.75(19)
_cod_database_code               7122222
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              89095