#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:26:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179412 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330905.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_4330905
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 In Te5'
_chemical_formula_weight         1194.76
_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                   4.4998(9)
_cell_length_b                   20.070(4)
_cell_length_c                   14.079(3)
_cell_measurement_reflns_used    2692
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0328
_cell_measurement_theta_min      2.0294
_cell_volume                     1271.5(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4442
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    25.617
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.241
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.3270
_exptl_crystal_size_mid          0.0730
_exptl_crystal_size_min          0.0730
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.431
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(18)
_refine_ls_extinction_coef       0.00147(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1692
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0275
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                1613
_reflns_number_total             1692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301655e_si_002_12.cif
_cod_data_source_block           Ba2InErTe5
_cod_database_code               4330905
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 0.13077(4) 0.31511(7) 0.00713(18) Uani 1 2 d S
Ba2 Ba 0.0000 0.11908(4) 0.68261(6) 0.00740(18) Uani 1 2 d S
In In 0.0000 0.44423(5) 0.43442(8) 0.0083(2) Uani 1 2 d S
Er Er 0.0000 0.20917(3) 0.01807(5) 0.00759(14) Uani 1 2 d S
Te1 Te 0.0000 0.35628(4) 0.00103(7) 0.00713(19) Uani 1 2 d S
Te2 Te 0.0000 0.29211(4) 0.66069(7) 0.00656(19) Uani 1 2 d S
Te3 Te 0.0000 0.30954(4) 0.36603(7) 0.0069(2) Uani 1 2 d S
Te4 Te 0.0000 0.50419(4) 0.26227(8) 0.00669(17) Uani 1 2 d S
Te5 Te 0.0000 0.04981(4) 0.05167(7) 0.00693(19) 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
In In -0.7276 1.3100 '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 81.08(3) 6 6_455
Te1 Ba1 Te4 129.63(3) 6 5_445
Te1 Ba1 Te4 78.22(2) 6_455 5_445
Te1 Ba1 Te4 78.22(2) 6 5_545
Te1 Ba1 Te4 129.63(3) 6_455 5_545
Te4 Ba1 Te4 80.72(3) 5_445 5_545
Te1 Ba1 Te2 148.95(3) 6 6_454
Te1 Ba1 Te2 91.07(2) 6_455 6_454
Te4 Ba1 Te2 76.91(2) 5_445 6_454
Te4 Ba1 Te2 127.47(4) 5_545 6_454
Te1 Ba1 Te2 91.07(2) 6 6_554
Te1 Ba1 Te2 148.95(3) 6_455 6_554
Te4 Ba1 Te2 127.47(4) 5_445 6_554
Te4 Ba1 Te2 76.91(2) 5_545 6_554
Te2 Ba1 Te2 80.27(3) 6_454 6_554
Te1 Ba1 Te3 77.18(2) 6 .
Te1 Ba1 Te3 77.18(2) 6_455 .
Te4 Ba1 Te3 139.381(15) 5_445 .
Te4 Ba1 Te3 139.381(15) 5_545 .
Te2 Ba1 Te3 71.78(2) 6_454 .
Te2 Ba1 Te3 71.78(2) 6_554 .
Te1 Ba1 Ba1 130.540(17) 6 1_455
Te1 Ba1 Ba1 49.459(17) 6_455 1_455
Te4 Ba1 Ba1 49.639(15) 5_445 1_455
Te4 Ba1 Ba1 130.362(15) 5_545 1_455
Te2 Ba1 Ba1 49.866(16) 6_454 1_455
Te2 Ba1 Ba1 130.134(16) 6_554 1_455
Te3 Ba1 Ba1 90.0 . 1_455
Te1 Ba1 Ba1 49.459(17) 6 1_655
Te1 Ba1 Ba1 130.540(17) 6_455 1_655
Te4 Ba1 Ba1 130.362(15) 5_445 1_655
Te4 Ba1 Ba1 49.639(15) 5_545 1_655
Te2 Ba1 Ba1 130.134(16) 6_454 1_655
Te2 Ba1 Ba1 49.866(16) 6_554 1_655
Te3 Ba1 Ba1 90.0 . 1_655
Ba1 Ba1 Ba1 180.0 1_455 1_655
Te1 Ba2 Te1 81.66(3) 6_455 6
Te1 Ba2 Te2 77.94(2) 6_455 .
Te1 Ba2 Te2 77.94(2) 6 .
Te1 Ba2 Te4 85.41(2) 6_455 6_455
Te1 Ba2 Te4 138.94(3) 6 6_455
Te2 Ba2 Te4 136.62(2) . 6_455
Te1 Ba2 Te4 138.94(3) 6_455 6
Te1 Ba2 Te4 85.41(2) 6 6
Te2 Ba2 Te4 136.62(2) . 6
Te4 Ba2 Te4 79.27(3) 6_455 6
Te1 Ba2 Te3 149.04(3) 6_455 6
Te1 Ba2 Te3 93.73(2) 6 6
Te2 Ba2 Te3 71.17(2) . 6
Te4 Ba2 Te3 115.85(3) 6_455 6
Te4 Ba2 Te3 70.30(2) 6 6
Te1 Ba2 Te3 93.73(2) 6_455 6_455
Te1 Ba2 Te3 149.04(3) 6 6_455
Te2 Ba2 Te3 71.17(2) . 6_455
Te4 Ba2 Te3 70.30(2) 6_455 6_455
Te4 Ba2 Te3 115.85(3) 6 6_455
Te3 Ba2 Te3 74.60(3) 6 6_455
Te1 Ba2 Te5 76.78(2) 6_455 2
Te1 Ba2 Te5 76.78(2) 6 2
Te2 Ba2 Te5 146.38(3) . 2
Te4 Ba2 Te5 62.34(2) 6_455 2
Te4 Ba2 Te5 62.34(2) 6 2
Te3 Ba2 Te5 132.17(2) 6 2
Te3 Ba2 Te5 132.17(2) 6_455 2
Te1 Ba2 Ba2 130.829(16) 6_455 1_655
Te1 Ba2 Ba2 49.170(16) 6 1_655
Te2 Ba2 Ba2 90.0 . 1_655
Te4 Ba2 Ba2 129.633(15) 6_455 1_655
Te4 Ba2 Ba2 50.366(15) 6 1_655
Te3 Ba2 Ba2 52.699(14) 6 1_655
Te3 Ba2 Ba2 127.303(14) 6_455 1_655
Te5 Ba2 Ba2 90.0 2 1_655
Te1 Ba2 Ba2 49.170(16) 6_455 1_455
Te1 Ba2 Ba2 130.829(16) 6 1_455
Te2 Ba2 Ba2 90.0 . 1_455
Te4 Ba2 Ba2 50.366(15) 6_455 1_455
Te4 Ba2 Ba2 129.633(15) 6 1_455
Te3 Ba2 Ba2 127.303(14) 6 1_455
Te3 Ba2 Ba2 52.699(14) 6_455 1_455
Te5 Ba2 Ba2 90.0 2 1_455
Ba2 Ba2 Ba2 180.0 1_655 1_455
Te4 In Te5 120.68(3) . 6
Te4 In Te5 120.68(3) . 6_455
Te5 In Te5 107.32(5) 6 6_455
Te4 In Te3 96.80(4) . .
Te5 In Te3 103.81(3) 6 .
Te5 In Te3 103.81(3) 6_455 .
Te1 Er Te2 93.58(3) . 6_554
Te1 Er Te2 93.58(3) . 6_454
Te2 Er Te2 96.50(4) 6_554 6_454
Te1 Er Te3 93.68(3) . 6_454
Te2 Er Te3 172.39(3) 6_554 6_454
Te2 Er Te3 85.30(2) 6_454 6_454
Te1 Er Te3 93.68(3) . 6_554
Te2 Er Te3 85.30(2) 6_554 6_554
Te2 Er Te3 172.39(3) 6_454 6_554
Te3 Er Te3 91.98(4) 6_454 6_554
Te1 Er Te5 176.23(4) . .
Te2 Er Te5 83.92(2) 6_554 .
Te2 Er Te5 83.92(2) 6_454 .
Te3 Er Te5 88.93(2) 6_454 .
Te3 Er Te5 88.93(2) 6_554 .
Er Te1 Ba2 94.77(3) . 6_554
Er Te1 Ba2 94.77(3) . 6_454
Ba2 Te1 Ba2 81.66(3) 6_554 6_454
Er Te1 Ba1 97.82(3) . 6_454
Ba2 Te1 Ba1 167.41(3) 6_554 6_454
Ba2 Te1 Ba1 97.24(2) 6_454 6_454
Er Te1 Ba1 97.82(3) . 6_554
Ba2 Te1 Ba1 97.24(2) 6_554 6_554
Ba2 Te1 Ba1 167.41(3) 6_454 6_554
Ba1 Te1 Ba1 81.08(3) 6_454 6_554
Er Te2 Er 96.50(4) 6_455 6
Er Te2 Ba2 92.89(2) 6_455 .
Er Te2 Ba2 92.89(2) 6 .
Er Te2 Ba1 154.08(3) 6_455 6
Er Te2 Ba1 86.42(2) 6 6
Ba2 Te2 Ba1 112.74(3) . 6
Er Te2 Ba1 86.42(2) 6_455 6_455
Er Te2 Ba1 154.08(3) 6 6_455
Ba2 Te2 Ba1 112.74(3) . 6_455
Ba1 Te2 Ba1 80.27(3) 6 6_455
In Te3 Er 83.31(3) . 6
In Te3 Er 83.31(3) . 6_455
Er Te3 Er 91.98(4) 6 6_455
In Te3 Ba1 171.69(4) . .
Er Te3 Ba1 90.94(2) 6 .
Er Te3 Ba1 90.94(2) 6_455 .
In Te3 Ba2 82.53(3) . 6_454
Er Te3 Ba2 163.37(3) 6 6_454
Er Te3 Ba2 94.96(2) 6_455 6_454
Ba1 Te3 Ba2 104.01(3) . 6_454
In Te3 Ba2 82.53(3) . 6_554
Er Te3 Ba2 94.96(2) 6 6_554
Er Te3 Ba2 163.37(3) 6_455 6_554
Ba1 Te3 Ba2 104.01(3) . 6_554
Ba2 Te3 Ba2 74.60(3) 6_454 6_554
In Te4 Ba1 97.67(3) . 5
In Te4 Ba1 97.67(3) . 5_455
Ba1 Te4 Ba1 80.72(3) 5 5_455
In Te4 Ba2 88.44(3) . 6_454
Ba1 Te4 Ba2 173.78(4) 5 6_454
Ba1 Te4 Ba2 99.668(19) 5_455 6_454
In Te4 Ba2 88.44(3) . 6_554
Ba1 Te4 Ba2 99.668(19) 5 6_554
Ba1 Te4 Ba2 173.78(4) 5_455 6_554
Ba2 Te4 Ba2 79.27(3) 6_454 6_554
In Te5 In 107.32(5) 6_454 6_554
In Te5 Er 82.59(3) 6_454 .
In Te5 Er 82.59(3) 6_554 .
In Te5 Ba2 108.67(3) 6_454 2_554
In Te5 Ba2 108.67(3) 6_554 2_554
Er Te5 Ba2 159.87(4) . 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 3.4615(11) 6
Ba1 Te1 3.4615(11) 6_455
Ba1 Te4 3.4742(10) 5_445
Ba1 Te4 3.4742(10) 5_545
Ba1 Te2 3.4905(11) 6_454
Ba1 Te2 3.4905(11) 6_554
Ba1 Te3 3.6588(14) .
Ba1 Ba1 4.4998(9) 1_455
Ba1 Ba1 4.4998(9) 1_655
Ba2 Te1 3.4412(11) 6_455
Ba2 Te1 3.4412(11) 6
Ba2 Te2 3.4864(14) .
Ba2 Te4 3.5272(11) 6_455
Ba2 Te4 3.5272(11) 6
Ba2 Te3 3.7126(12) 6
Ba2 Te3 3.7126(12) 6_455
Ba2 Te5 3.8585(14) 2
Ba2 Ba2 4.4998(9) 1_655
Ba2 Ba2 4.4998(9) 1_455
In Te4 2.7062(15) .
In Te5 2.7931(9) 6
In Te5 2.7931(9) 6_455
In Te3 2.8696(15) .
Er Te1 2.9622(12) .
Er Te2 3.0157(9) 6_554
Er Te2 3.0157(9) 6_454
Er Te3 3.1282(9) 6_454
Er Te3 3.1282(9) 6_554
Er Te5 3.2332(13) .
Te1 Ba2 3.4412(11) 6_554
Te1 Ba2 3.4412(11) 6_454
Te1 Ba1 3.4614(11) 6_454
Te1 Ba1 3.4614(11) 6_554
Te2 Er 3.0157(9) 6_455
Te2 Er 3.0157(9) 6
Te2 Ba1 3.4906(11) 6
Te2 Ba1 3.4906(11) 6_455
Te3 Er 3.1282(9) 6
Te3 Er 3.1282(9) 6_455
Te3 Ba2 3.7127(12) 6_454
Te3 Ba2 3.7127(12) 6_554
Te4 Ba1 3.4742(10) 5
Te4 Ba1 3.4742(10) 5_455
Te4 Ba2 3.5272(11) 6_454
Te4 Ba2 3.5272(11) 6_554
Te5 In 2.7932(9) 6_454
Te5 In 2.7932(9) 6_554
Te5 Ba2 3.8584(14) 2_554
