5-Iodo-1,2,3-triazolium-based multidentate halogen-bond donors as activating reagents
Florian Kniep; Laxmidhar Rout; Sebastian M. Walter; Heide K. V. Bensch; Stefan H. Jungbauer; Eberhardt Herdtweck; Stefan M. Huber; Chem.Commun. 48 (2012) 9299–; doi:10.1039/c2cc34392d

data_7108318
_publ_section_title
;
 5-Iodo-1,2,3-triazolium-based multidentate halogen-bond donors as
 activating reagents
;
_journal_name_full               Chem.Commun.
_journal_page_first              9299
_journal_paper_doi               10.1039/c2cc34392d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C26 H24 I2 N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C28 H24 F6 I2 N6 O6 S2'
_chemical_formula_weight         972.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.2130(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2000(2)
_cell_length_b                   28.2919(6)
_cell_length_c                   12.0816(2)
_cell_measurement_reflns_used    9689
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      1.44
_cell_volume                     3419.92(11)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            64186
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    none
_exptl_crystal_description       column
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.509
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+6.2834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                6137
_reflns_number_total             6311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc34392d.txt
_cod_data_source_block           Compound_1,3-IBn/OTf
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7108318