Lithium tetra-chlorido-aluminate, LiAlCl<sub>4</sub>: a new polymorph (<i>oP</i>12, <i>Pmn</i>2<sub>1</sub>) with Li<sup>+</sup> in tetra-hedral inter-stices.
Prömper, Stephan W; Frank, Walter; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1426–1429; doi:10.1107/S205698901701235X

data_2311411
_publ_section_title
;
 Lithium tetra-chlorido-aluminate, LiAlCl<sub>4</sub>: a new polymorph
 (<i>oP</i>12, <i>Pmn</i>2<sub>1</sub>) with Li<sup>+</sup> in
 tetra-hedral inter-stices.
;
_journal_coeditor_code           WM5410
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1426
_journal_page_last               1429
_journal_paper_doi               10.1107/S205698901701235X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Li Al Cl4'
_chemical_formula_moiety         'Li Al Cl4'
_chemical_formula_sum            'Al Cl4 Li'
_chemical_formula_weight         175.72
_chemical_name_systematic
;
Lithium tetrachloridoaluminate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8273(10)
_cell_length_b                   6.4466(10)
_cell_length_c                   6.1304(8)
_cell_measurement_reflns_used    6814
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      3.00
_cell_volume                     309.34(7)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2016)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       \f-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3388
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.121
_diffrn_reflns_theta_min         3.160
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.461
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 386 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         880
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.1660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                870
_reflns_number_total             880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5410sup1.cif
_cod_data_source_block           I
_cod_database_code               2311411
_shelx_estimated_absorpt_t_min   0.371
_shelx_estimated_absorpt_t_max   0.945
_shelx_hkl_checksum              60811
_shelx_res_checksum              65373