#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:05:28 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179523 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/20/4342028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4342028
loop_
_publ_author_name
'Eich, Andreas'
'Bredow, Thomas'
'Beck, Johannes'
_publ_section_title
;
 Mixed pentele-chalcogen cationic chains from aluminum and gallium halide
 melts.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              484
_journal_page_last               491
_journal_paper_doi               10.1021/ic502199v
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Al I5 Sb2 Te2'
_chemical_formula_sum            'Al I5 Sb2 Te2'
_chemical_formula_weight         1160.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-07-22T19:35:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.905(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2435(6)
_cell_length_b                   8.5420(5)
_cell_length_c                   17.4681(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1513.93(15)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51012
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.354
_exptl_absorpt_coefficient_mu    17.554
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.09
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.217
_refine_diff_density_min         -2.965
_refine_diff_density_rms         0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     101
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²+32.7810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                2452
_reflns_number_total             4228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502199v_si_001.cif
_cod_data_source_block           Sb2Te2IAlI4
_cod_depositor_comments
'Adding full bibliography for 4342027--4342032.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4342028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
Te1 Te 0.32742(6) 0.37805(8) 0.48596(3) 0.01291(13) Uani 1 d
Te2 Te 0.33059(5) 0.87211(8) 0.48502(3) 0.01204(13) Uani 1 d
Sb1 Sb 0.44950(7) 0.62674(10) 0.40114(4) 0.02473(17) Uani 1 d
Sb2 Sb 0.45094(7) 1.11505(10) 0.39741(4) 0.02603(18) Uani 1 d
Al1 Al 1.0261(3) 0.8758(4) 0.30812(17) 0.0112(9) Uani 0.833(9) d
Al2 Al 1.029(2) 1.369(3) 0.3092(12) 0.029(6) Uani 0.167(9) d
I1 I 0.62967(6) 0.88042(9) 0.33076(4) 0.01840(15) Uani 1 d
I2 I 0.85975(6) 0.87179(9) 0.18030(3) 0.01736(14) Uani 1 d
I3 I 1.00757(6) 0.62887(8) 0.38429(4) 0.01948(15) Uani 1 d
I4 I 1.24738(6) 0.87476(9) 0.25254(3) 0.01372(13) Uani 1 d
I5 I 1.00749(6) 1.12383(8) 0.38249(4) 0.01887(14) Uani 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Sb1 Te1 Sb1 90.17(3) 3_666 .
Sb1 Te1 Sb2 89.50(3) 3_666 1_545
Sb1 Te1 Sb2 92.34(2) . 1_545
Sb2 Te2 Sb1 92.83(3) 3_676 .
Sb2 Te2 Sb2 90.23(3) 3_676 .
Sb1 Te2 Sb2 90.67(3) . .
Te1 Sb1 Te2 90.77(3) 3_666 .
Te1 Sb1 Te1 89.83(3) 3_666 .
Te2 Sb1 Te1 91.71(3) . .
Te1 Sb1 I1 79.80(3) 3_666 .
Te2 Sb1 I1 90.52(3) . .
Te1 Sb1 I1 169.42(3) . .
Te2 Sb2 Te2 89.77(3) 3_676 .
Te2 Sb2 I1 81.14(3) 3_676 .
Te2 Sb2 I1 92.95(3) . .
Te2 Sb2 Te1 86.90(3) 3_676 1_565
Te2 Sb2 Te1 91.30(3) . 1_565
I1 Sb2 Te1 167.28(3) . 1_565
I5 Al1 I3 114.72(12) . .
I5 Al1 I4 109.28(13) . .
I3 Al1 I4 109.25(13) . .
I5 Al1 I2 111.49(13) . .
I3 Al1 I2 110.68(13) . .
I4 Al1 I2 100.44(10) . .
I5 Al2 I3 116.2(8) . 1_565
I5 Al2 I4 111.5(8) . 2_755
I3 Al2 I4 108.8(7) 1_565 2_755
I5 Al2 I1 114.1(8) . 2_655
I3 Al2 I1 109.7(8) 1_565 2_655
I4 Al2 I1 94.3(7) 2_755 2_655
Al2 I1 Sb2 93.0(4) 2_645 .
Al2 I1 Sb1 90.9(5) 2_645 .
Sb2 I1 Sb1 83.70(2) . .
Al1 I3 Al2 115.6(5) . 1_545
Al1 I4 Al2 178.0(5) . 2_745
Al2 I5 Al1 115.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Sb1 2.8060(9) 3_666
Te1 Sb1 2.9634(10) .
Te1 Sb2 3.0949(10) 1_545
Te2 Sb2 2.8237(9) 3_676
Te2 Sb1 2.9179(10) .
Te2 Sb2 2.9474(10) .
Sb1 Te1 2.8060(9) 3_666
Sb1 I1 3.1995(10) .
Sb2 Te2 2.8238(9) 3_676
Sb2 I1 3.0513(10) .
Sb2 Te1 3.0949(10) 1_565
Al1 I5 2.506(4) .
Al1 I3 2.515(4) .
Al1 I4 2.586(3) .
Al1 I2 2.616(3) .
Al2 I5 2.48(2) .
Al2 I3 2.61(2) 1_565
Al2 I4 2.67(2) 2_755
Al2 I1 2.74(2) 2_655
I1 Al2 2.74(2) 2_645
I3 Al2 2.61(2) 1_545
I4 Al2 2.67(2) 2_745
