Halogen-bond-based cooperative ion-pair recognition by a crown-ether-embedded 5-iodo-1,2,3-triazole.
Tepper, Ronny; Schulze, Benjamin; Bellstedt, Peter; Heidler, Jan; Görls, Helmar; Jäger, Michael; Schubert, Ulrich S.; Chemical communications (Cambridge, England) 53 (2017) 2260–2263; doi:10.1039/c6cc09749a

data_7119553
_publ_section_title
;
 Halogen-bond-based cooperative ion-pair recognition by a
 crown-ether-embedded 5-iodo-1,2,3-triazole.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2260
_journal_page_last               2263
_journal_paper_doi               10.1039/c6cc09749a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C13 H28 I N3 Na2 O7, 2(I)'
_chemical_formula_sum            'C13 H28 I3 N3 Na2 O7'
_chemical_formula_weight         765.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-24 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.364(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5912(2)
_cell_length_b                   15.1724(3)
_cell_length_c                   14.1141(3)
_cell_measurement_reflns_used    27999
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.21
_cell_volume                     2482.14(8)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27999
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+6.8685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                5194
_reflns_number_total             5477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc09749a2.cif
_cod_data_source_block           FO5823
_cod_depositor_comments
;
Adding full bibliography for 7119549--7119553.cif.

2024-04-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2482.15(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H56 I6 N6 Na4 O14'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1530.13
_cod_database_code               7119553