Anion receptors based on halogen bonding with halo-1,2,3-triazoliums.
Tepper, Ronny; Schulze, Benjamin; Jäger, Michael; Friebe, Christian; Scharf, Daniel H.; Görls, Helmar; Schubert, Ulrich S.; The Journal of organic chemistry 80 (2015) 3139–3150; doi:10.1021/acs.joc.5b00028

data_4036114
_publ_section_title
;
 Anion receptors based on halogen bonding with halo-1,2,3-triazoliums.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3139
_journal_page_last               3150
_journal_paper_doi               10.1021/acs.joc.5b00028
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety
'4(C30 H32 Br2 N6),4(B F4),4(C2 H3 N),C H4 O,4(Br)'
_chemical_formula_sum            'C32.25 H36 B Br3 F4 N7 O0.25'
_chemical_formula_weight         852.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.013(2)
_cell_angle_beta                 112.079(2)
_cell_angle_gamma                93.597(2)
_cell_formula_units_Z            4
_cell_length_a                   16.0488(5)
_cell_length_b                   17.2391(7)
_cell_length_c                   17.3999(5)
_cell_measurement_temperature    133(2)
_cell_volume                     3766.1(3)
_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 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20887
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    3.266
_exptl_absorpt_correction_T_max  0.8805
_exptl_absorpt_correction_T_min  0.8281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1706
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.034
_refine_diff_density_max         2.380
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         15125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1077P)^2^+49.5692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2575
_reflns_number_gt                11621
_reflns_number_total             15125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b00028_si_002.cif
_cod_data_source_block           FO4943
_cod_original_cell_volume        3766.1(2)
_cod_database_code               4036114
_publcif_datablock.id            {415a7375-e979-48d5-8c7f-c33d11dac078}