The C–I⋯O halogen bonding in crown ether chemistry
Wang, Weizhou; Ji, Baoming; CrystEngComm 26 (2024) 5309–5313; doi:10.1039/D4CE00853G

data_7249331
_publ_section_title
;
 The C--I&#x22EF;O halogen bonding in crown ether chemistry
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5309
_journal_page_last               5313
_journal_paper_doi               10.1039/D4CE00853G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(C6 F3 I3), C12 H24 O6'
_chemical_formula_sum            'C24 H24 F6 I6 O6'
_chemical_formula_weight         1283.87
_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_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2016-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2023-07-17 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.244(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5263(6)
_cell_length_b                   25.6556(16)
_cell_length_c                   8.8944(5)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1300
_cell_measurement_theta_min      3.5460
_cell_volume                     1759.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_details
;
  1 omega  -23.00   60.00   1.0000    3.5100
omega____ theta____ kappa____ phi______ frames
    -       18.5767  -99.0000 -150.0000 83

  2 omega   -9.00   17.00   1.0000    3.5100
omega____ theta____ kappa____ phi______ frames
    -       18.5767   77.0000   90.0000 26

  3 omega   54.00   88.00   1.0000    3.5100
omega____ theta____ kappa____ phi______ frames
    -       18.5767   77.0000   90.0000 34

  4 omega   -2.00   35.00   1.0000    3.5100
omega____ theta____ kappa____ phi______ frames
    -       18.5767   57.0000   90.0000 37

  5 omega    6.00   87.00   1.0000    3.5100
omega____ theta____ kappa____ phi______ frames
    -       18.5767   57.0000    0.0000 81
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0636758000
_diffrn_orient_matrix_UB_12      -0.0148180000
_diffrn_orient_matrix_UB_13      -0.0644716000
_diffrn_orient_matrix_UB_21      -0.0462885000
_diffrn_orient_matrix_UB_22      0.0231851000
_diffrn_orient_matrix_UB_23      -0.0357555000
_diffrn_orient_matrix_UB_31      0.0476072000
_diffrn_orient_matrix_UB_32      0.0026668000
_diffrn_orient_matrix_UB_33      -0.0483324000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8707
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.4227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1171.7407
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.3749
_refine_diff_density_min         -1.6558
_refine_diff_density_rms         0.2542
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             6.3765
_refine_ls_goodness_of_fit_ref   1.0778
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0778
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+16.7365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1642
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                2510
_reflns_number_total             3266
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00853g2.cif
_cod_data_source_block           C6-I135
_cod_depositor_comments
'Adding full bibliography for 7249319--7249331.cif.'
_cod_database_code               7249331
_chemical_oxdiff_formula         'C H O I F'
_chemical_oxdiff_usercomment     18
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b),
 C12(H12a,H12b)
;
_olex2_submission_special_instructions 'No special instructions were received'