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_4036115
_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         'C28 H30 Br2 N6 S, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 Br2 F8 N7 S'
_chemical_formula_weight         857.13
_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'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                73.000(1)
_cell_angle_beta                 69.553(1)
_cell_angle_gamma                74.841(1)
_cell_formula_units_Z            4
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_cell_length_b                   15.8367(5)
_cell_length_c                   17.3131(5)
_cell_measurement_temperature    133(2)
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_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 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21326
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.334
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.7734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
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_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     927
_refine_ls_number_reflns         15536
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+22.8236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                12240
_reflns_number_total             15536
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {61cd9274-eba8-4bbc-aa46-ff3e65bb02cf}
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_cod_data_source_block           FO4964
_cod_original_cell_volume        3677.33(17)
_cod_database_code               4036115