Zwitterionic iodonium species afford halogen bond-based porous organic frameworks
Soldatova, Natalia S.; Postnikov, Pavel S.; Ivanov, Daniil M.; Semyonov, Oleg V.; Kukurina, Olga S.; Guselnikova, Olga; Yamauchi, Yusuke; Wirth, Thomas; Zhdankin, Viktor V.; Yusubov, Mekhman S.; Gomila, Rosa M.; Frontera, Antonio; Resnati, Giuseppe; Kukushkin, Vadim Yu.; Chemical Science  (2022) –; doi:10.1039/D2SC00892K

data_1566877
_publ_section_title
;
 Zwitterionic iodonium species afford halogen bond-based porous organic
 frameworks
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00892K
_journal_year                    2022
_chemical_formula_moiety         'C14 H13 I O3 S'
_chemical_formula_sum            'C14 H13 I O3 S'
_chemical_formula_weight         388.20
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-07-13 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.033(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.09640(10)
_cell_length_b                   23.1449(4)
_cell_length_c                   8.14500(10)
_cell_measurement_reflns_used    5742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.0610
_cell_measurement_theta_min      1.9310
_cell_volume                     1327.71(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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     50.00  76.00   0.50    0.20    --   38.82-149.00 102.00   52
  2  \w     54.00  84.00   0.50    0.20    --   38.82-122.00 -95.00   60
  3  \w      5.00  47.00   0.50    0.20    --   38.82-122.00 -95.00   84
  4  \w     56.00  90.00   0.50    0.20    --  100.00-122.00 -95.00   68
  5  \w    104.00 154.00   0.50    0.20    --  100.00 149.00 148.00  100
  6  \w     67.00  99.00   0.50    0.20    --  100.00 149.00 148.00   64
  7  \w     92.00 117.00   0.50    0.20    --  100.00 122.00 -14.00   50
  8  \w     60.00  85.00   0.50    0.20    --  100.00-149.00 102.00   50
  9  \w    -66.00 -14.00   0.50    0.20    --  -38.82 122.00 -14.00  104
 10  \w    -55.00 -22.00   0.50    0.20    --  -38.82 149.00 148.00   66
 11  \w    -93.00 -46.00   0.50    0.20    --  -38.82 138.00  60.00   94
 12  \w    -25.00  40.00   0.50    0.20    --   38.82 -65.00  60.00  130
 13  \w     18.00  57.00   0.50    0.20    --   38.82  65.00 150.00   78
 14  \w     65.00  95.00   0.50    0.20    --   38.82  65.00 150.00   60
 15  \w     -4.00  57.00   0.50    0.20    --   38.82 -21.00-180.00  122
 16  \w     48.00  73.00   0.50    0.20    --   38.82 -11.00-180.00   50
 17  \w     27.00  64.00   0.50    0.20    --   38.82  32.00  30.00   74
 18  \w     25.00  59.00   0.50    0.20    --   38.82 -54.00 120.00   68
 19  \w    -37.00 -10.00   0.50    0.20    --   38.82 -11.00-180.00   54
 20  \w    -24.00   1.00   0.50    0.20    --   38.82 -54.00 120.00   50
 21  \w     72.00  98.00   0.50    0.20    --   38.82  32.00  30.00   52
 22  \w     85.00 131.00   0.50    0.20    --  100.00  61.00   0.00   92
 23  \w     31.00 114.00   0.50    0.20    --  100.00 -30.00  90.00  166
 24  \w     32.00  67.00   0.50    0.20    --  100.00-111.00   0.00   70
 25  \w     87.00 154.00   0.50    0.20    --  100.00  30.00  90.00  134
 26  \w    101.00 127.00   0.50    0.20    --  100.00 111.00-150.00   52
 27  \w     44.00  70.00   0.50    0.20    --  100.00 -77.00 -60.00   52
 28  \w     73.00 157.00   0.50    0.20    --  100.00  77.00 150.00  168
 29  \w     32.00  91.00   0.50    0.20    --  100.00-111.00 -90.00  118
 30  \w     76.00 127.00   0.50    0.20    --  100.00 -77.00 -60.00  102
 31  \w    132.00 157.00   0.50    0.20    --  100.00  37.00   0.00   50
 32  \w     35.00 126.00   0.50    0.20    --  100.00 -77.00  60.00  182
 33  \w    132.00 157.00   0.50    0.20    --  100.00  93.00-120.00   50
 34  \w     73.00 102.00   0.50    0.20    --  100.00-111.00   0.00   58
 35  \w     82.00 107.00   0.50    0.20    --  100.00  93.00-120.00   50
 36  \w     87.00 116.00   0.50    0.20    --  100.00  37.00   0.00   58
 37  \w     65.00  91.00   0.50    0.20    --  100.00 -61.00 -60.00   52
 38  \w    103.00 156.00   0.50    0.20    --  100.00  37.00 120.00  106
 39  \w     85.00 110.00   0.50    0.20    --  100.00-111.00 150.00   50
 40  \w     38.00 105.00   0.50    0.20    --  100.00 -93.00 -90.00  134
 41  \w     78.00 114.00   0.50    0.20    --  100.00  61.00 -60.00   72
 42  \w     17.00  43.00   0.50    0.20    --   38.82-149.00 102.00   52
 43  \w    -99.00 -72.00   0.50    0.20    --  -38.82 -43.00 -90.00   54
 44  \w    -48.00  -1.50   0.50    0.20    --  -38.82  32.00  60.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1795506000
_diffrn_orient_matrix_UB_12      -0.0379693000
_diffrn_orient_matrix_UB_13      -0.0161227000
_diffrn_orient_matrix_UB_21      -0.1235261000
_diffrn_orient_matrix_UB_22      0.0543055000
_diffrn_orient_matrix_UB_23      0.0106205000
_diffrn_orient_matrix_UB_31      -0.0186253000
_diffrn_orient_matrix_UB_32      0.0062911000
_diffrn_orient_matrix_UB_33      -0.1896081000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7808
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.432
_diffrn_reflns_theta_min         3.820
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.441
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
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    1.942
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.805
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+0.5258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2394
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00892k2.cif
_cod_data_source_block           2
_cod_database_code               1566877
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C14 H13 I1 O3 S1'
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C3(H3), C5(H5), C12(H12), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              35010
_shelx_hkl_checksum              87151
_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 2.981
_oxdiff_exptl_absorpt_empirical_full_min 0.544