#------------------------------------------------------------------------------
#$Date: 2021-04-27 10:33:04 +0300 (Tue, 27 Apr 2021) $
#$Revision: 264574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562132.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_1562132
loop_
_publ_author_name
'Drasar, Cestmir'
'Cisarova, Ivana'
'Kucek, Vladimir'
'Benes, Ludvik'
'Prokleska, Jan'
'Kratochvilova, Marie'
_publ_section_title
;
 Synthesis of new Ga7Ge3Te11---One-dimensional phase in Ga--Ge--Te ternary
 system: Crystal structure and physical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              90
_journal_page_last               95
_journal_paper_doi               10.1016/j.jssc.2014.11.013
_journal_volume                  222
_journal_year                    2015
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'Ga7 Ge3 Te11'
_chemical_formula_sum            'Ga7 Ge3 Te11'
_chemical_formula_weight         2109.41
_chemical_name_common            Gallium(7)Germanium(3)Tellurium(11)
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.903(6)
_cell_length_b                   4.0877(7)
_cell_length_c                   15.370(3)
_cell_measurement_reflns_used    719
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.7179
_cell_measurement_theta_min      2.9344
_cell_volume                     2444.2(7)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.1096
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15422
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.074
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thread
_exptl_crystal_F_000             3540
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.524
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                1682
_reflns_number_total             2674
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            JSSC-2015-222-90.cif
_cod_data_source_block           gagete_tyc_nova_integrace
_cod_original_cell_volume        2444.1(7)
_cod_database_code               1562132
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.50726(3) 1.7500 0.89481(9) 0.0144(3) Uani 1 2 d S . .
Te2 Te 0.17086(3) -0.2500 0.61953(9) 0.0147(3) Uani 1 2 d S . .
Te3 Te 0.32267(3) 0.7500 0.89329(9) 0.0142(3) Uani 1 2 d S . .
Te4 Te 0.66199(3) 0.7500 0.61397(9) 0.0141(3) Uani 1 2 d S . .
Te5 Te 0.24210(3) 0.2500 0.79425(9) 0.0136(3) Uani 1 2 d S . .
Te6 Te 0.59107(3) 1.2500 0.78397(9) 0.0137(3) Uani 1 2 d S . .
Te7 Te 0.41626(3) 0.2500 0.93237(10) 0.0151(3) Uani 1 2 d S . .
Te8 Te 0.26273(3) 0.2500 0.53028(9) 0.0138(3) Uani 1 2 d S . .
Te9 Te 0.55675(3) 0.7500 0.54581(9) 0.0157(4) Uani 1 2 d S . .
Te10 Te 0.48679(3) 1.2500 0.65414(10) 0.0176(4) Uani 1 2 d S . .
Te11 Te 0.36855(3) 0.2500 0.67510(10) 0.0194(4) Uani 1 2 d S . .
Ga1 Ga 0.28289(6) 0.7500 0.75406(16) 0.0163(4) Uani 1 2 d S . .
Ga2 Ga 0.44145(5) 0.7500 0.84013(16) 0.0163(4) Uani 1 2 d S . .
Ge3 Ge 0.30015(6) 0.7500 0.59830(16) 0.0185(6) Uani 1 2 d S . .
Ge4 Ge 0.35045(5) 0.7500 0.49769(16) 0.0175(6) Uani 1 2 d S . .
Ga5 Ga 0.59962(5) 0.7500 0.67588(15) 0.0134(6) Uani 1 2 d S . .
Ga6 Ga 0.35961(5) 0.2500 0.83963(16) 0.0164(6) Uani 1 2 d S . .
Ga7 Ga 0.21019(5) 0.2500 0.64174(15) 0.0140(6) Uani 1 2 d S . .
Ga8 Ga 0.52314(5) 1.2500 0.79330(16) 0.0147(6) Uani 1 2 d S . .
Ge9 Ge 0.41144(6) 0.7500 0.54084(18) 0.0276(7) Uani 1 2 d S . .
Ga10 Ga 0.44468(12) 0.7500 0.6830(2) 0.0179(15) Uani 0.688(10) 2 d SP . .
Ga11 Ga 0.4168(3) 0.7500 0.6867(6) 0.028(4) Uani 0.312(10) 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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
Ga8 Te1 Ga8 101.23(9) . 1_565
Ga8 Te1 Ga2 92.18(7) . 1_565
Ga8 Te1 Ga2 92.18(7) 1_565 1_565
Ga7 Te2 Ga7 105.02(8) 1_545 .
Ga6 Te3 Ga6 101.94(9) . 1_565
Ga6 Te3 Ga1 93.79(7) . .
Ga6 Te3 Ga1 93.79(7) 1_565 .
Ga5 Te4 Ge4 93.73(6) . 5_666
Ga5 Te4 Ge4 93.73(6) . 5_676
Ge4 Te4 Ge4 97.79(9) 5_666 5_676
Ga7 Te5 Ga1 94.24(7) . 1_545
Ga7 Te5 Ga1 94.24(7) . .
Ga1 Te5 Ga1 100.40(9) 1_545 .
Ga8 Te6 Ga5 99.15(7) . 1_565
Ga8 Te6 Ga5 99.15(7) . .
Ga5 Te6 Ga5 100.69(9) 1_565 .
Ga6 Te7 Ga2 91.13(7) . .
Ga6 Te7 Ga2 91.13(7) . 1_545
Ga2 Te7 Ga2 99.73(9) . 1_545
Ga7 Te8 Ge3 99.41(7) . 1_545
Ga7 Te8 Ge3 99.40(7) . .
Ge3 Te8 Ge3 97.51(9) 1_545 .
Ga5 Te9 Ge9 94.82(7) . 5_676
Ga5 Te9 Ge9 94.82(7) . 5_666
Ge9 Te9 Ge9 96.69(9) 5_676 5_666
Ga8 Te10 Ga10 101.59(9) . 1_565
Ga8 Te10 Ga10 101.59(9) . .
Ga10 Te10 Ga10 100.60(16) 1_565 .
Ga6 Te11 Ga11 91.62(19) . .
Ga6 Te11 Ga11 91.62(19) . 1_545
Ga11 Te11 Ga11 94.6(4) . 1_545
Ge3 Ga1 Te3 128.46(11) . .
Ge3 Ga1 Te5 112.62(8) . 1_565
Te3 Ga1 Te5 99.29(8) . 1_565
Ge3 Ga1 Te5 112.62(8) . .
Te3 Ga1 Te5 99.28(8) . .
Te5 Ga1 Te5 100.40(9) 1_565 .
Ga10 Ga2 Ga11 25.1(2) . .
Ga10 Ga2 Te7 123.27(8) . .
Ga11 Ga2 Te7 110.70(16) . .
Ga10 Ga2 Te7 123.27(8) . 1_565
Ga11 Ga2 Te7 110.69(16) . 1_565
Te7 Ga2 Te7 99.73(9) . 1_565
Ga10 Ga2 Te1 105.18(14) . 1_545
Ga11 Ga2 Te1 130.3(3) . 1_545
Te7 Ga2 Te1 100.53(7) . 1_545
Te7 Ga2 Te1 100.54(7) 1_565 1_545
Ga1 Ge3 Ge4 143.98(13) . .
Ga1 Ge3 Te8 103.05(7) . 1_565
Ge4 Ge3 Te8 100.47(8) . 1_565
Ga1 Ge3 Te8 103.04(7) . .
Ge4 Ge3 Te8 100.47(8) . .
Te8 Ge3 Te8 97.51(9) 1_565 .
Ge9 Ge4 Ge3 126.07(13) . .
Ge9 Ge4 Te4 110.00(7) . 5_666
Ge3 Ge4 Te4 104.62(7) . 5_666
Ge9 Ge4 Te4 110.00(7) . 5_676
Ge3 Ge4 Te4 104.62(7) . 5_676
Te4 Ge4 Te4 97.80(9) 5_666 5_676
Te9 Ga5 Te4 108.42(10) . .
Te9 Ga5 Te6 113.59(6) . 1_545
Te4 Ga5 Te6 110.19(6) . 1_545
Te9 Ga5 Te6 113.59(6) . .
Te4 Ga5 Te6 110.19(6) . .
Te6 Ga5 Te6 100.69(9) 1_545 .
Te11 Ga6 Te7 115.07(9) . .
Te11 Ga6 Te3 112.64(7) . 1_545
Te7 Ga6 Te3 106.76(8) . 1_545
Te11 Ga6 Te3 112.64(7) . .
Te7 Ga6 Te3 106.76(8) . .
Te3 Ga6 Te3 101.94(9) 1_545 .
Te2 Ga7 Te2 105.02(8) . 1_565
Te2 Ga7 Te5 113.27(7) . .
Te2 Ga7 Te5 113.27(7) 1_565 .
Te2 Ga7 Te8 111.72(7) . .
Te2 Ga7 Te8 111.72(7) 1_565 .
Te5 Ga7 Te8 102.06(8) . .
Te10 Ga8 Te1 111.30(6) . 1_545
Te10 Ga8 Te1 111.30(6) . .
Te1 Ga8 Te1 101.23(9) 1_545 .
Te10 Ga8 Te6 120.36(10) . .
Te1 Ga8 Te6 105.38(7) 1_545 .
Te1 Ga8 Te6 105.38(7) . .
Ga11 Ge9 Ge4 111.0(3) . .
Ga11 Ge9 Ga10 25.3(3) . .
Ge4 Ge9 Ga10 136.24(16) . .
Ga11 Ge9 Te9 116.27(18) . 5_676
Ge4 Ge9 Te9 107.74(8) . 5_676
Ga10 Ge9 Te9 100.86(9) . 5_676
Ga11 Ge9 Te9 116.27(18) . 5_666
Ge4 Ge9 Te9 107.74(8) . 5_666
Ga10 Ge9 Te9 100.86(9) . 5_666
Te9 Ge9 Te9 96.70(9) 5_676 5_666
Ga11 Ga10 Ga2 84.0(5) . .
Ga11 Ga10 Ge9 62.4(5) . .
Ga2 Ga10 Ge9 146.4(2) . .
Ga11 Ga10 Te10 128.66(12) . .
Ga2 Ga10 Te10 101.46(11) . .
Ge9 Ga10 Te10 99.82(10) . .
Ga11 Ga10 Te10 128.66(12) . 1_545
Ga2 Ga10 Te10 101.46(11) . 1_545
Ge9 Ga10 Te10 99.82(10) . 1_545
Te10 Ga10 Te10 100.59(16) . 1_545
Ga10 Ga11 Ge9 92.3(6) . .
Ga10 Ga11 Ga2 71.0(5) . .
Ge9 Ga11 Ga2 163.2(6) . .
Ga10 Ga11 Te11 132.1(2) . 1_565
Ge9 Ga11 Te11 82.7(3) . 1_565
Ga2 Ga11 Te11 108.3(3) . 1_565
Ga10 Ga11 Te11 132.1(2) . .
Ge9 Ga11 Te11 82.7(3) . .
Ga2 Ga11 Te11 108.3(3) . .
Te11 Ga11 Te11 94.6(4) 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Ga8 2.6444(17) .
Te1 Ga8 2.6444(17) 1_565
Te1 Ga2 2.695(3) 1_565
Te2 Ga7 2.5758(15) 1_545
Te2 Ga7 2.5758(15) .
Te3 Ga6 2.6311(17) .
Te3 Ga6 2.6311(17) 1_565
Te3 Ga1 2.641(3) .
Te4 Ga5 2.606(2) .
Te4 Ge4 2.7124(19) 5_666
Te4 Ge4 2.7124(19) 5_676
Te5 Ga7 2.653(3) .
Te5 Ga1 2.6603(17) 1_545
Te5 Ga1 2.6603(17) .
Te6 Ga8 2.647(2) .
Te6 Ga5 2.6547(17) 1_565
Te6 Ga5 2.6547(17) .
Te7 Ga6 2.625(3) .
Te7 Ga2 2.6734(18) .
Te7 Ga2 2.6734(18) 1_545
Te8 Ga7 2.667(3) .
Te8 Ge3 2.7183(18) 1_545
Te8 Ge3 2.7183(18) .
Te9 Ga5 2.604(3) .
Te9 Ge9 2.735(2) 5_676
Te9 Ge9 2.735(2) 5_666
Te10 Ga8 2.564(3) .
Te10 Ga10 2.656(3) 1_565
Te10 Ga10 2.657(3) .
Te11 Ga6 2.553(3) .
Te11 Ga11 2.782(8) .
Te11 Ga11 2.782(8) 1_545
Ga1 Ge3 2.486(3) .
Ga1 Te5 2.6602(17) 1_565
Ga2 Ga10 2.419(4) .
Ga2 Ga11 2.545(10) .
Ga2 Te7 2.6734(18) 1_565
Ga2 Te1 2.695(3) 1_545
Ge3 Ge4 2.494(3) .
Ge3 Te8 2.7182(18) 1_565
Ge4 Ge9 2.464(3) .
Ge4 Te4 2.7123(19) 5_666
Ge4 Te4 2.7123(19) 5_676
Ga5 Te6 2.6547(17) 1_545
Ga6 Te3 2.6310(17) 1_545
Ga7 Te2 2.5759(15) 1_565
Ga8 Te1 2.6444(17) 1_545
Ge9 Ga11 2.252(9) .
Ge9 Ga10 2.539(5) .
Ge9 Te9 2.735(2) 5_676
Ge9 Te9 2.735(2) 5_666
Ga10 Ga11 1.085(10) .
Ga10 Te10 2.657(3) 1_545
Ga11 Te11 2.782(8) 1_565
