Crystal structure of <i>tert</i>-butyl-<i>N</i>-phenylcarbonitrilium tetrachloridoaluminate
van Dijk, Tom; Zant, Dirk W.; Wolf, Robert; Lammertsma, Koop; Slootweg, J. Chris; Acta Crystallographica Section E 70 (2014) 331–333; doi:10.1107/S1600536814022028

data_2240060
_publ_section_title
;
 Crystal structure of <i>tert</i>-butyl-<i>N</i>-phenylcarbonitrilium
 tetrachloridoaluminate
;
_journal_coeditor_code           KJ2242
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              331
_journal_page_last               333
_journal_paper_doi               10.1107/S1600536814022028
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C11 H14 N) [Al Cl4]'
_chemical_formula_moiety         'C11 H14 N +, Al Cl4 -'
_chemical_formula_sum            'C11 H14 Al Cl4 N'
_chemical_formula_weight         329.03
_chemical_melting_point          411
_chemical_name_common
;
<i>tert</i>-Butyl-<i>N</i>-phenylcarbonitrilium tetrachloridoaluminate
;
_chemical_name_systematic
;
2,2-Dimethyl-<i>N</i>-phenylpropanenitrilium tetrachloridoaluminate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4531(6)
_cell_length_b                   13.6967(13)
_cell_length_c                   17.9352(17)
_cell_measurement_reflns_used    5175
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.28
_cell_volume                     1582.0(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2007)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153.0(10)
_diffrn_detector_area_resol_mean 80
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16388
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0425P)^2^+0.1953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                3294
_reflns_number_total             4063
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2242sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240060
_cod_database_fobs_code          2240060