#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/17/2211739.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211739
loop_
_publ_author_name
'Graia, Mohsen'
'Ksiksi, Regaya'
'Driss, Ahmed'
_publ_section_title
;
 Li~1,44~Al~1,44~Si~1,56~O₆
;
_journal_coeditor_code           BR2020
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i3
_journal_page_last               i4
_journal_paper_doi               10.1107/S1600536806051300
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Li1.44 Al1.44 Si1.56 O6'
_chemical_formula_structural     'Li1.44 Al1.44 Si1.56 O6'
_chemical_formula_sum            'Al1.44 Li1.44 O6 Si1.56'
_chemical_formula_weight         188.67
_chemical_name_common            'lithium aluminosilicate'
_chemical_name_systematic
;
lithium aluminium silicon hexaoxide
;
_space_group_IT_number           180
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   5.2654(2)
_cell_length_b                   5.2654(2)
_cell_length_c                   5.6240(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.18
_cell_measurement_theta_min      11.54
_cell_volume                     135.03(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1998) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            876
_diffrn_reflns_theta_full        29.39
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_min         4.47
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             93
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.227
_refine_ls_extinction_coef       0.52(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0146P)²+0.0904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                127
_reflns_number_total             134
_reflns_threshold_expression     I>\2(I)
_cod_data_source_file            br2020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 62 2c (00-2)'
_cod_database_code               2211739
_cod_database_fobs_code          2211739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, x, -z+2/3'
'-y, -x, -z+2/3'
'-y, x-y, z+2/3'
'y, -x+y, z+2/3'
'x-y, -y, -z'
'-x+y, y, -z'
'-x+y, -x, z+1/3'
'x-y, x, z+1/3'
'-x, -x+y, -z+1/3'
'x, x-y, -z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Si Si 0.5000 0.5000 0.3333 0.0062(3) Uani d SP 0.52
Al Al 0.5000 0.5000 0.3333 0.0062(3) Uani d SP 0.48
Li Li 0.0000 0.0000 0.0000 0.019(2) Uani d SP 0.48
O O 0.20088(18) 0.79912(18) 0.8333 0.0179(4) Uani d S 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si 0.0064(4) 0.0064(4) 0.0061(4) 0.0034(4) 0.000 0.000
Al 0.0064(4) 0.0064(4) 0.0061(4) 0.0034(4) 0.000 0.000
Li 0.013(4) 0.023(7) 0.025(5) 0.012(4) 0.000 0.000
O 0.0163(7) 0.0163(7) 0.0240(8) 0.0103(7) -0.0101(6) -0.0101(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 0 -2
2 0 -3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si O 7_666 1.6769(4) y
Si O 8_556 1.6769(4) n
Si O 6_554 1.6769(4) n
Si O 5_664 1.6769(4) n
Si Li 9_665 2.6327 ?
Si Li 9 2.6327 ?
Li Li 3_554 1.8747(3) ?
Li Li 9 1.8747(3) ?
Li O 7_666 2.0579(15) y
Li O 8_446 2.0579(15) n
Li O 2_564 2.0579(15) n
Li O 1_544 2.0579(15) n
Li Si 5_654 2.6327 ?
Li Al 5_554 2.6327 ?
Li Al 5_654 2.6327 ?
Li Si 5_554 2.6327 ?
Li Al 7 3.23195(18) ?
O Al 7_566 1.6769(5) ?
O Si 7_566 1.6769(5) ?
O Si 5_665 1.6769(5) ?
O Al 5_665 1.6769(5) ?
O Li 3_565 2.0579(15) ?
O Li 1_566 2.0579(15) ?
