Acid Activation in Phenyliodine Dicarboxylates: Direct Observation, Structures, and Implications.
Izquierdo, Susana; Essafi, Stéphanie; Del Rosal, Iker; Vidossich, Pietro; Pleixats, Roser; Vallribera, Adelina; Ujaque, Gregori; Lledós, Agustí; Shafir, Alexandr; Journal of the American Chemical Society 138 (2016) 12747–12750; doi:10.1021/jacs.6b07999

data_4130945
_publ_section_title
;
 Acid Activation in Phenyliodine Dicarboxylates: Direct Observation,
 Structures, and Implications.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12747
_journal_page_last               12750
_journal_paper_doi               10.1021/jacs.6b07999
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C10 H9 F2 I O4'
_chemical_formula_weight         358.07
_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_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 97.432(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7135(4)
_cell_length_b                   14.0456(13)
_cell_length_c                   17.2837(16)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.90
_cell_volume                     1134.64(18)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
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_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.894
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         30.096
_diffrn_reflns_theta_min         1.875
_diffrn_source                   'Rotating anode X-ray tube'
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_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
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_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_description       block
_exptl_crystal_F_000             688
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_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2990
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_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.3740P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2650
_reflns_number_total             2990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b07999_si_002.cif
_cod_data_source_block           ASH32b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4130945
_shelx_estimated_absorpt_t_min   0.435
_shelx_estimated_absorpt_t_max   0.674
_shelxl_version_number           2012-9
_shelx_res_checksum              57988
_shelx_hkl_checksum              1602