Nucleophilic iodonium interactions (NIIs) in 2-coordinate iodine(I) and silver(I) complexes.
Ward, Jas S.; Frontera, Antonio; Rissanen, Kari; Chemical communications (Cambridge, England) 57 (2021) 5094–5097; doi:10.1039/d1cc01505b

data_7128222
_publ_section_title
;
 Nucleophilic iodonium interactions (NIIs) in 2-coordinate iodine(I) and
 silver(I) complexes.
;
_journal_issue                   41
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5094
_journal_page_last               5097
_journal_paper_doi               10.1039/d1cc01505b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C14 H18 I N2, F6 P'
_chemical_formula_sum            'C14 H18 F6 I N2 P'
_chemical_formula_weight         486.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.149(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7938(3)
_cell_length_b                   10.2841(2)
_cell_length_c                   15.1354(3)
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.4740
_cell_measurement_theta_min      5.8280
_cell_volume                     1734.18(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -116.00  -3.00   1.00    1.00    --  -41.90 -19.00-180.00  113
  2  \w      9.00  58.00   1.00    1.00    --   41.90 -99.00  60.00   49
  3  \w     48.00  97.00   1.00    1.00    --   41.90-125.00  60.00   49
  4  \w    106.00 178.00   1.00    1.00    --  112.00 111.00  60.00   72
  5  \w     40.00 109.00   1.00    1.00    --  112.00-111.00   0.00   69
  6  \w     36.00  69.00   1.00    1.00    --  112.00 -30.00  30.00   33
  7  \w     60.00 129.00   1.00    1.00    --  112.00 -61.00  60.00   69
  8  \w    100.00 140.00   1.00    1.00    --  112.00 -30.00  30.00   40
  9  \w     67.00 105.00   1.00    1.00    --  112.00-111.00  90.00   38
 10  \w     88.00 174.00   1.00    1.00    --  112.00  45.00-150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0006419000
_diffrn_orient_matrix_UB_12      0.1497770000
_diffrn_orient_matrix_UB_13      -0.0023545000
_diffrn_orient_matrix_UB_21      0.1376579000
_diffrn_orient_matrix_UB_22      0.0004702000
_diffrn_orient_matrix_UB_23      0.0260620000
_diffrn_orient_matrix_UB_31      -0.0123738000
_diffrn_orient_matrix_UB_32      -0.0031743000
_diffrn_orient_matrix_UB_33      -0.1045519000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3069
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.069
_diffrn_reflns_theta_min         5.855
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.958
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/pentane'
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0362P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1686
_reflns_number_total             1712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01505b2.cif
_cod_data_source_block           7b
_cod_depositor_comments
'Adding full bibliography for 7128218--7128225.cif.'
_cod_database_code               7128222
_shelxl_version_number           2014/6
_reflns_odcompleteness_completeness 99.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_shelx_res_checksum              3037
_ins_header
;
TITL OHD160_numabs in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  11.793845  10.284133  15.135396  90.0000 109.1490  90.0000
ZERR    4.00   0.000262   0.000197   0.000329   0.0000   0.0025   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H N F P I
UNIT 56.00 72.00 8.00 24.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.392
_oxdiff_exptl_absorpt_empirical_full_min 0.774