Synthesis and Structures of New Ternary Aluminum Chalcogenides: LiAlSe2, α-LiAlTe2, and β-LiAlTe2
Joonyeong Kim; Timothy Hughbanks; Inorganic Chemistry 39 (2000) 3092–3097; doi:10.1021/ic000210c

data_4321118
_publ_section_title
;
 Synthesis and Structures of New Ternary Aluminum Chalcogenides: LiAlSe2,
 \a-LiAlTe2, and \b-LiAlTe2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3092
_journal_page_last               3097
_journal_paper_doi               10.1021/ic000210c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Al Li Se2'
_chemical_formula_weight         191.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8228(9)
_cell_length_b                   8.2658(11)
_cell_length_c                   6.5236(7)
_cell_measurement_temperature    293(2)
_cell_volume                     367.90(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1292
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    20.061
_exptl_crystal_density_diffrn    3.463
_exptl_crystal_F_000             336
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.211
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(999)
_refine_ls_extinction_coef       0.0049(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_restrained_S_obs      1.170
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_obs          0.0307
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_obs         0.0642
_reflns_number_observed          295
_reflns_number_total             374
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000210c_1.cif
_cod_data_source_block           lialse2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321118