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#$Date: 2016-03-23 20:25:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179411 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/08/4330898.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_4330898
loop_
_publ_author_name
'Wenlong Yin'
'Wendong Wang'
'Lei Bai'
'Kai Feng'
'Youguo Shi'
'Wenyu Hao'
'Jiyong Yao'
'Yicheng Wu'
_publ_contact_author_address
;
Center for Crystal Research and Development, 
Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 
Beijing 100190, P.R. China
;
_publ_contact_author_email       jyao@mail.ipc.ac.cn
_publ_contact_author_name        'Jiyong Yao'
_publ_section_title
;
 Syntheses, Structures, Physical Properties, and Electronic Structures of
 Ba2MLnTe5 (M = Ga and Ln = Sm, Gd, Dy, Er, Y; M = In and Ln = Ce, Nd, Sm,
 Gd, Dy, Er, Y)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11736
_journal_page_last               11744
_journal_paper_doi               10.1021/ic301655e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba2 Er Ga Te5'
_chemical_formula_weight         1149.66
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-07-24 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.4404(9)
_cell_length_b                   20.001(4)
_cell_length_c                   14.034(3)
_cell_measurement_reflns_used    2487
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0162
_cell_measurement_theta_min      2.0364
_cell_volume                     1246.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4347
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    26.443
_exptl_absorpt_correction_T_max  0.142
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.126
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.1580
_exptl_crystal_size_mid          0.1150
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         2.216
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.417
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.065(19)
_refine_ls_extinction_coef       0.00074(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1359
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0266
_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)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                1348
_reflns_number_total             1359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301655e_si_002_05.cif
_cod_data_source_block           Ba2GaErTe5
_cod_original_cell_volume        1246.5(4)
_cod_database_code               4330898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
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
Ba1 Ba 0.0000 0.12790(4) 0.31936(7) 0.00647(17) Uani 1 2 d S
Ba2 Ba 0.0000 0.12087(4) 0.68247(6) 0.00626(17) Uani 1 2 d S
Ga Ga 0.0000 0.44070(8) 0.42445(12) 0.0069(3) Uani 1 2 d S
Er Er 0.0000 0.20505(3) 0.01959(4) 0.00552(13) Uani 1 2 d S
Te1 Te 0.0000 0.35234(4) 0.00221(7) 0.00564(17) Uani 1 2 d S
Te2 Te 0.0000 0.29580(4) 0.66359(6) 0.00538(18) Uani 1 2 d S
Te3 Te 0.0000 0.31239(4) 0.36643(6) 0.00494(18) Uani 1 2 d S
Te4 Te 0.0000 0.50175(5) 0.26360(7) 0.00640(16) Uani 1 2 d S
Te5 Te 0.0000 0.04560(4) 0.03294(7) 0.00617(18) Uani 1 2 d S
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
Te1 Ba1 Te1 81.07(3) 6 6_455
Te1 Ba1 Te4 132.30(3) 6 5_445
Te1 Ba1 Te4 80.61(2) 6_455 5_445
Te1 Ba1 Te4 80.61(2) 6 5_545
Te1 Ba1 Te4 132.30(3) 6_455 5_545
Te4 Ba1 Te4 80.09(3) 5_445 5_545
Te1 Ba1 Te2 146.97(3) 6 6_454
Te1 Ba1 Te2 90.38(2) 6_455 6_454
Te4 Ba1 Te2 76.53(2) 5_445 6_454
Te4 Ba1 Te2 126.19(4) 5_545 6_454
Te1 Ba1 Te2 90.38(2) 6 6_554
Te1 Ba1 Te2 146.97(3) 6_455 6_554
Te4 Ba1 Te2 126.19(4) 5_445 6_554
Te4 Ba1 Te2 76.53(2) 5_545 6_554
Te2 Ba1 Te2 79.57(3) 6_454 6_554
Te1 Ba1 Te3 75.75(2) 6 .
Te1 Ba1 Te3 75.75(2) 6_455 .
Te4 Ba1 Te3 139.439(17) 5_445 .
Te4 Ba1 Te3 139.439(17) 5_545 .
Te2 Ba1 Te3 71.22(2) 6_454 .
Te2 Ba1 Te3 71.22(2) 6_554 .
Te1 Ba1 Ba1 130.534(17) 6 1_455
Te1 Ba1 Ba1 49.467(17) 6_455 1_455
Te4 Ba1 Ba1 49.957(16) 5_445 1_455
Te4 Ba1 Ba1 130.044(16) 5_545 1_455
Te2 Ba1 Ba1 50.213(15) 6_454 1_455
Te2 Ba1 Ba1 129.785(15) 6_554 1_455
Te3 Ba1 Ba1 90.0 . 1_455
Te1 Ba1 Ba1 49.467(17) 6 1_655
Te1 Ba1 Ba1 130.534(16) 6_455 1_655
Te4 Ba1 Ba1 130.044(16) 5_445 1_655
Te4 Ba1 Ba1 49.957(16) 5_545 1_655
Te2 Ba1 Ba1 129.785(15) 6_454 1_655
Te2 Ba1 Ba1 50.213(15) 6_554 1_655
Te3 Ba1 Ba1 90.0 . 1_655
Ba1 Ba1 Ba1 180.0 1_455 1_655
Te1 Ba2 Te1 81.30(3) 6_455 6
Te1 Ba2 Te4 86.47(2) 6_455 6_455
Te1 Ba2 Te4 139.92(3) 6 6_455
Te1 Ba2 Te4 139.92(3) 6_455 6
Te1 Ba2 Te4 86.47(2) 6 6
Te4 Ba2 Te4 78.78(3) 6_455 6
Te1 Ba2 Te2 77.71(2) 6_455 .
Te1 Ba2 Te2 77.71(2) 6 .
Te4 Ba2 Te2 136.35(2) 6_455 .
Te4 Ba2 Te2 136.35(2) 6 .
Te1 Ba2 Te3 149.55(3) 6_455 6
Te1 Ba2 Te3 94.08(2) 6 6
Te4 Ba2 Te3 114.29(3) 6_455 6
Te4 Ba2 Te3 68.95(2) 6 6
Te2 Ba2 Te3 71.90(2) . 6
Te1 Ba2 Te3 94.08(2) 6_455 6_455
Te1 Ba2 Te3 149.55(3) 6 6_455
Te4 Ba2 Te3 68.95(2) 6_455 6_455
Te4 Ba2 Te3 114.29(3) 6 6_455
Te2 Ba2 Te3 71.90(2) . 6_455
Te3 Ba2 Te3 74.75(3) 6 6_455
Te1 Ba2 Te5 74.76(2) 6_455 2
Te1 Ba2 Te5 74.76(2) 6 2
Te4 Ba2 Te5 65.20(3) 6_455 2
Te4 Ba2 Te5 65.20(3) 6 2
Te2 Ba2 Te5 143.45(3) . 2
Te3 Ba2 Te5 133.25(2) 6 2
Te3 Ba2 Te5 133.25(2) 6_455 2
Te1 Ba2 Ba2 130.649(15) 6_455 1_655
Te1 Ba2 Ba2 49.352(15) 6 1_655
Te4 Ba2 Ba2 129.390(15) 6_455 1_655
Te4 Ba2 Ba2 50.609(15) 6 1_655
Te2 Ba2 Ba2 90.0 . 1_655
Te3 Ba2 Ba2 52.624(14) 6 1_655
Te3 Ba2 Ba2 127.375(14) 6_455 1_655
Te5 Ba2 Ba2 90.0 2 1_655
Te1 Ba2 Ba2 49.352(16) 6_455 1_455
Te1 Ba2 Ba2 130.649(16) 6 1_455
Te4 Ba2 Ba2 50.609(15) 6_455 1_455
Te4 Ba2 Ba2 129.390(16) 6 1_455
Te2 Ba2 Ba2 90.0 . 1_455
Te3 Ba2 Ba2 127.376(14) 6 1_455
Te3 Ba2 Ba2 52.624(14) 6_455 1_455
Te5 Ba2 Ba2 90.0 2 1_455
Ba2 Ba2 Ba2 180.0 1_655 1_455
Te4 Ga Te3 100.81(7) . .
Te4 Ga Te5 116.53(4) . 6
Te3 Ga Te5 105.47(4) . 6
Te4 Ga Te5 116.53(4) . 6_455
Te3 Ga Te5 105.47(4) . 6_455
Te5 Ga Te5 110.26(7) 6 6_455
Te1 Er Te2 93.51(2) . 6_554
Te1 Er Te2 93.51(2) . 6_454
Te2 Er Te2 95.38(3) 6_554 6_454
Te1 Er Te3 93.14(2) . 6_454
Te2 Er Te3 173.01(3) 6_554 6_454
Te2 Er Te3 86.37(2) 6_454 6_454
Te1 Er Te3 93.14(2) . 6_554
Te2 Er Te3 86.37(2) 6_554 6_554
Te2 Er Te3 173.01(3) 6_454 6_554
Te3 Er Te3 91.11(3) 6_454 6_554
Te1 Er Te5 178.63(4) . .
Te2 Er Te5 87.41(2) 6_554 .
Te2 Er Te5 87.41(2) 6_454 .
Te3 Er Te5 85.90(2) 6_454 .
Te3 Er Te5 85.90(2) 6_554 .
Er Te1 Ba2 95.48(3) . 6_554
Er Te1 Ba2 95.48(3) . 6_454
Ba2 Te1 Ba2 81.30(3) 6_554 6_454
Er Te1 Ba1 100.21(3) . 6_454
Ba2 Te1 Ba1 164.31(3) 6_554 6_454
Ba2 Te1 Ba1 96.66(2) 6_454 6_454
Er Te1 Ba1 100.21(3) . 6_554
Ba2 Te1 Ba1 96.66(2) 6_554 6_554
Ba2 Te1 Ba1 164.31(3) 6_454 6_554
Ba1 Te1 Ba1 81.07(3) 6_454 6_554
Er Te2 Er 95.37(3) 6_455 6
Er Te2 Ba1 154.14(4) 6_455 6
Er Te2 Ba1 87.33(2) 6 6
Er Te2 Ba1 87.33(2) 6_455 6_455
Er Te2 Ba1 154.14(4) 6 6_455
Ba1 Te2 Ba1 79.57(3) 6 6_455
Er Te2 Ba2 92.59(2) 6_455 .
Er Te2 Ba2 92.59(2) 6 .
Ba1 Te2 Ba2 113.02(3) 6 .
Ba1 Te2 Ba2 113.02(3) 6_455 .
Ga Te3 Er 84.14(4) . 6
Ga Te3 Er 84.14(4) . 6_455
Er Te3 Er 91.11(3) 6 6_455
Ga Te3 Ba2 82.27(4) . 6_454
Er Te3 Ba2 164.20(3) 6 6_454
Er Te3 Ba2 95.48(2) 6_455 6_454
Ga Te3 Ba2 82.27(4) . 6_554
Er Te3 Ba2 95.48(2) 6 6_554
Er Te3 Ba2 164.20(3) 6_455 6_554
Ba2 Te3 Ba2 74.75(3) 6_454 6_554
Ga Te3 Ba1 172.55(6) . .
Er Te3 Ba1 90.65(2) 6 .
Er Te3 Ba1 90.65(2) 6_455 .
Ba2 Te3 Ba1 103.58(3) 6_454 .
Ba2 Te3 Ba1 103.58(3) 6_554 .
Ga Te4 Ba1 98.54(4) . 5
Ga Te4 Ba1 98.54(4) . 5_455
Ba1 Te4 Ba1 80.09(3) 5 5_455
Ga Te4 Ba2 87.29(4) . 6_454
Ba1 Te4 Ba2 174.06(4) 5 6_454
Ba1 Te4 Ba2 100.258(19) 5_455 6_454
Ga Te4 Ba2 87.29(4) . 6_554
Ba1 Te4 Ba2 100.258(19) 5 6_554
Ba1 Te4 Ba2 174.06(4) 5_455 6_554
Ba2 Te4 Ba2 78.78(3) 6_454 6_554
Ga Te5 Ga 110.26(7) 6_454 6_554
Ga Te5 Er 82.29(4) 6_454 .
Ga Te5 Er 82.29(4) 6_554 .
Ga Te5 Ba2 112.69(4) 6_454 2_554
Ga Te5 Ba2 112.69(4) 6_554 2_554
Er Te5 Ba2 151.14(3) . 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Te1 3.4163(11) 6
Ba1 Te1 3.4163(11) 6_455
Ba1 Te4 3.4509(11) 5_445
Ba1 Te4 3.4509(11) 5_545
Ba1 Te2 3.4695(11) 6_454
Ba1 Te2 3.4695(11) 6_554
Ba1 Te3 3.7486(15) .
Ba1 Ba1 4.4404(9) 1_455
Ba1 Ba1 4.4404(9) 1_655
Ba2 Te1 3.4083(10) 6_455
Ba2 Te1 3.4083(10) 6
Ba2 Te4 3.4986(11) 6_455
Ba2 Te4 3.4986(11) 6
Ba2 Te2 3.5089(13) .
Ba2 Te3 3.6574(11) 6
Ba2 Te3 3.6574(11) 6_455
Ba2 Te5 3.9356(13) 2
Ba2 Ba2 4.4404(9) 1_655
Ba2 Ba2 4.4404(9) 1_455
Ga Te4 2.5666(19) .
Ga Te3 2.6924(19) .
Ga Te5 2.7061(12) 6
Ga Te5 2.7061(12) 6_455
Er Te1 2.9562(11) .
Er Te2 3.0024(8) 6_554
Er Te2 3.0023(8) 6_454
Er Te3 3.1098(9) 6_454
Er Te3 3.1098(9) 6_554
Er Te5 3.1947(12) .
Te1 Ba2 3.4083(10) 6_554
Te1 Ba2 3.4083(10) 6_454
Te1 Ba1 3.4163(11) 6_454
Te1 Ba1 3.4163(11) 6_554
Te2 Er 3.0024(8) 6_455
Te2 Er 3.0024(8) 6
Te2 Ba1 3.4694(11) 6
Te2 Ba1 3.4694(11) 6_455
Te3 Er 3.1098(9) 6
Te3 Er 3.1098(9) 6_455
Te3 Ba2 3.6575(11) 6_454
Te3 Ba2 3.6575(11) 6_554
Te4 Ba1 3.4509(11) 5
Te4 Ba1 3.4509(11) 5_455
Te4 Ba2 3.4986(11) 6_454
Te4 Ba2 3.4986(11) 6_554
Te5 Ga 2.7061(12) 6_454
Te5 Ga 2.7061(12) 6_554
Te5 Ba2 3.9356(13) 2_554
