Protonation of nitriles: isolation and characterization of alkyl- and arylnitrilium ions.
Haiges, Ralf; Baxter, Amanda F.; Goetz, Nadine R.; Axhausen, Joachim A.; Soltner, Theresa; Kornath, Andreas; Christe, Karl O.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8494–8499; doi:10.1039/c6dt01301e

data_7039073
_publ_section_title
;
 Protonation of nitriles: isolation and characterization of alkyl- and
 arylnitrilium ions.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8494
_journal_page_last               8499
_journal_paper_doi               10.1039/c6dt01301e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C8 H6 N2, 2(As F6)'
_chemical_formula_sum            'C8 H6 As2 F12 N2'
_chemical_formula_weight         507.99
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2016-03-21 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1068(5)
_cell_length_b                   12.0339(10)
_cell_length_c                   9.5336(8)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.4968
_cell_measurement_theta_min      2.7439
_cell_volume                     693.10(10)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13844
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.961
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             484
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0145
_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^)+(0.0162P)^2^+0.2971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                1958
_reflns_number_total             2116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01301e2.cif
_cod_data_source_block           C8H6As2F12N2
_cod_depositor_comments
'Adding full bibliography for 7039066--7039073.cif.'
_cod_database_code               7039073
_shelx_res_checksum              27518
_solvent_exptl_crystal_recrystallization_method HF