Two ammonium tetrachloridoaluminate salts: how a twinned orthorhombic structure emulates a trigonal crystal system
Tillmann, Jan; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section C Structural Chemistry 70 (2014) –; doi:10.1107/S2053229614022621

data_2019728
_publ_section_title
;
 Two ammonium tetrachloridoaluminate salts: how a twinned orthorhombic
 structure emulates a trigonal crystal system
;
_journal_coeditor_code           SK3567
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229614022621
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C16 H36 N) [Al Cl4], 0.5C6 H6'
_chemical_formula_moiety         'C16 H36 N +, Al Cl4 -, 0.5(C6 H6)'
_chemical_formula_sum            'C19 H39 Al Cl4 N'
_chemical_formula_weight         450.29
_chemical_name_systematic
;
Tetrabutylammonium tetrachloridoaluminate benzene hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_alpha                90
_cell_angle_beta                 93.926(4)
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_cell_length_b                   13.8505(5)
_cell_length_c                   17.5554(10)
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_cell_measurement_temperature    173(2)
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_cell_volume                     2592.9(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)
;
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;
publCIF (Westrip, 2010), SHELXL97 (Sheldrick, 2008) and PLATON
(Spek, 2009)
;
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SHELXL97 (Sheldrick, 2008)
;
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SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_full 0.989
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.203
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.781
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_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
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_exptl_crystal_size_mid          0.300
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0825P)^2^+1.8021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_shelx_estimated_absorpt_t_min   0.827
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