#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:26:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179412 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330900.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_4330900
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 Ce In Te5'
_chemical_formula_weight         1167.62
_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                   4.5781(9)
_cell_length_b                   20.292(4)
_cell_length_c                   14.079(3)
_cell_measurement_reflns_used    2684
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0096
_cell_measurement_theta_min      2.0072
_cell_volume                     1307.9(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4855
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    21.967
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.929
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.2050
_exptl_crystal_size_mid          0.1350
_exptl_crystal_size_min          0.0390
_refine_diff_density_max         1.915
_refine_diff_density_min         -2.260
_refine_diff_density_rms         0.457
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       0.000194(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1910
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0351
_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          0.0615
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                1748
_reflns_number_total             1910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301655e_si_002_07.cif
_cod_data_source_block           Ba2InCeTe5
_cod_original_cell_volume        1308.0(5)
_cod_database_code               4330900
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 0.12773(5) 0.31686(6) 0.00979(19) Uani 1 2 d S
Ba2 Ba 0.0000 0.11718(5) 0.68182(5) 0.00911(19) Uani 1 2 d S
In In 0.0000 0.44350(6) 0.43515(7) 0.0108(2) Uani 1 2 d S
Ce Ce 0.0000 0.20939(5) 0.01741(6) 0.01286(19) Uani 1 2 d S
Te1 Te 0.0000 0.36040(5) 0.00106(7) 0.0094(2) Uani 1 2 d S
Te2 Te 0.0000 0.29196(6) 0.66776(6) 0.0107(2) Uani 1 2 d S
Te3 Te 0.0000 0.31213(6) 0.35854(6) 0.0124(2) Uani 1 2 d S
Te4 Te 0.0000 0.50369(6) 0.26255(7) 0.0093(2) Uani 1 2 d S
Te5 Te 0.0000 0.04602(6) 0.05100(7) 0.0096(2) 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'
Ce Ce -0.2486 2.6331 '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 82.62(3) 6 6_455
Te1 Ba1 Te4 130.35(4) 6 5_445
Te1 Ba1 Te4 77.34(2) 6_455 5_445
Te1 Ba1 Te4 77.34(2) 6 5_545
Te1 Ba1 Te4 130.35(4) 6_455 5_545
Te4 Ba1 Te4 82.06(4) 5_445 5_545
Te1 Ba1 Te2 147.80(4) 6 6_454
Te1 Ba1 Te2 89.11(2) 6_455 6_454
Te4 Ba1 Te2 77.04(3) 5_445 6_454
Te4 Ba1 Te2 129.24(4) 5_545 6_454
Te1 Ba1 Te2 89.11(2) 6 6_554
Te1 Ba1 Te2 147.80(4) 6_455 6_554
Te4 Ba1 Te2 129.24(4) 5_445 6_554
Te4 Ba1 Te2 77.04(3) 5_545 6_554
Te2 Ba1 Te2 81.48(3) 6_454 6_554
Te1 Ba1 Te3 79.37(3) 6 .
Te1 Ba1 Te3 79.37(3) 6_455 .
Te4 Ba1 Te3 138.338(19) 5_445 .
Te4 Ba1 Te3 138.34(2) 5_545 .
Te2 Ba1 Te3 68.51(3) 6_454 .
Te2 Ba1 Te3 68.51(3) 6_554 .
Te1 Ba1 Ba1 131.312(15) 6 1_455
Te1 Ba1 Ba1 48.689(15) 6_455 1_455
Te4 Ba1 Ba1 48.971(18) 5_445 1_455
Te4 Ba1 Ba1 131.027(18) 5_545 1_455
Te2 Ba1 Ba1 49.261(16) 6_454 1_455
Te2 Ba1 Ba1 130.739(16) 6_554 1_455
Te3 Ba1 Ba1 90.0 . 1_455
Te1 Ba1 Ba1 48.689(15) 6 1_655
Te1 Ba1 Ba1 131.312(15) 6_455 1_655
Te4 Ba1 Ba1 131.027(18) 5_445 1_655
Te4 Ba1 Ba1 48.971(18) 5_545 1_655
Te2 Ba1 Ba1 130.739(16) 6_454 1_655
Te2 Ba1 Ba1 49.261(16) 6_554 1_655
Te3 Ba1 Ba1 90.0 . 1_655
Ba1 Ba1 Ba1 180.0 1_455 1_655
Te1 Ba2 Te1 83.04(3) 6_455 6
Te1 Ba2 Te4 84.22(2) 6_455 6_455
Te1 Ba2 Te4 139.12(4) 6 6_455
Te1 Ba2 Te4 139.12(4) 6_455 6
Te1 Ba2 Te4 84.22(2) 6 6
Te4 Ba2 Te4 80.51(4) 6_455 6
Te1 Ba2 Te2 80.06(3) 6_455 .
Te1 Ba2 Te2 80.06(3) 6 .
Te4 Ba2 Te2 135.17(2) 6_455 .
Te4 Ba2 Te2 135.17(2) 6 .
Te1 Ba2 Te3 149.43(4) 6_455 6
Te1 Ba2 Te3 91.99(2) 6 6
Te4 Ba2 Te3 117.12(3) 6_455 6
Te4 Ba2 Te3 69.53(3) 6 6
Te2 Ba2 Te3 69.38(3) . 6
Te1 Ba2 Te3 91.99(2) 6_455 6_455
Te1 Ba2 Te3 149.43(4) 6 6_455
Te4 Ba2 Te3 69.53(3) 6_455 6_455
Te4 Ba2 Te3 117.12(3) 6 6_455
Te2 Ba2 Te3 69.38(3) . 6_455
Te3 Ba2 Te3 77.11(3) 6 6_455
Te1 Ba2 Te5 75.93(3) 6_455 2
Te1 Ba2 Te5 75.93(3) 6 2
Te4 Ba2 Te5 63.31(3) 6_455 2
Te4 Ba2 Te5 63.31(3) 6 2
Te2 Ba2 Te5 147.72(3) . 2
Te3 Ba2 Te5 132.12(3) 6 2
Te3 Ba2 Te5 132.12(3) 6_455 2
Te1 Ba2 Ba2 131.521(16) 6_455 1_655
Te1 Ba2 Ba2 48.479(16) 6 1_655
Te4 Ba2 Ba2 130.256(18) 6_455 1_655
Te4 Ba2 Ba2 49.746(18) 6 1_655
Te2 Ba2 Ba2 90.0 . 1_655
Te3 Ba2 Ba2 51.443(14) 6 1_655
Te3 Ba2 Ba2 128.556(15) 6_455 1_655
Te5 Ba2 Ba2 90.0 2 1_655
Te1 Ba2 Ba2 48.479(16) 6_455 1_455
Te1 Ba2 Ba2 131.521(16) 6 1_455
Te4 Ba2 Ba2 49.746(18) 6_455 1_455
Te4 Ba2 Ba2 130.256(18) 6 1_455
Te2 Ba2 Ba2 90.0 . 1_455
Te3 Ba2 Ba2 128.556(15) 6 1_455
Te3 Ba2 Ba2 51.443(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 118.89(3) . 6
Te4 In Te5 118.89(3) . 6_455
Te5 In Te5 108.60(4) 6 6_455
Te4 In Te3 94.66(4) . .
Te5 In Te3 106.68(4) 6 .
Te5 In Te3 106.68(4) 6_455 .
Te1 Ce Te2 93.42(3) . 6_554
Te1 Ce Te2 93.42(3) . 6_454
Te2 Ce Te2 94.47(3) 6_554 6_454
Te1 Ce Te3 94.76(3) . 6_454
Te2 Ce Te3 171.58(4) 6_554 6_454
Te2 Ce Te3 87.06(2) 6_454 6_454
Te1 Ce Te3 94.76(3) . 6_554
Te2 Ce Te3 87.06(2) 6_554 6_554
Te2 Ce Te3 171.58(4) 6_454 6_554
Te3 Ce Te3 90.25(4) 6_454 6_554
Te1 Ce Te5 176.18(4) . .
Te2 Ce Te5 84.00(3) 6_554 .
Te2 Ce Te5 84.00(3) 6_454 .
Te3 Ce Te5 87.93(3) 6_454 .
Te3 Ce Te5 87.93(3) 6_554 .
Ce Te1 Ba2 94.37(3) . 6_554
Ce Te1 Ba2 94.37(3) . 6_454
Ba2 Te1 Ba2 83.04(3) 6_554 6_454
Ce Te1 Ba1 97.20(3) . 6_454
Ba2 Te1 Ba1 168.44(4) 6_554 6_454
Ba2 Te1 Ba1 96.00(2) 6_454 6_454
Ce Te1 Ba1 97.20(3) . 6_554
Ba2 Te1 Ba1 96.00(2) 6_554 6_554
Ba2 Te1 Ba1 168.44(4) 6_454 6_554
Ba1 Te1 Ba1 82.62(3) 6_454 6_554
Ce Te2 Ce 94.47(3) 6_455 6
Ce Te2 Ba1 152.82(5) 6_455 6
Ce Te2 Ba1 86.06(2) 6 6
Ce Te2 Ba1 86.06(2) 6_455 6_455
Ce Te2 Ba1 152.82(5) 6 6_455
Ba1 Te2 Ba1 81.48(3) 6 6_455
Ce Te2 Ba2 91.66(3) 6_455 .
Ce Te2 Ba2 91.66(3) 6 .
Ba1 Te2 Ba2 115.50(3) 6 .
Ba1 Te2 Ba2 115.50(3) 6_455 .
In Te3 Ce 82.28(3) . 6
In Te3 Ce 82.28(3) . 6_455
Ce Te3 Ce 90.25(4) 6 6_455
In Te3 Ba2 83.81(4) . 6_454
Ce Te3 Ba2 164.50(4) 6 6_454
Ce Te3 Ba2 94.60(2) 6_455 6_454
In Te3 Ba2 83.81(4) . 6_554
Ce Te3 Ba2 94.60(2) 6 6_554
Ce Te3 Ba2 164.50(4) 6_455 6_554
Ba2 Te3 Ba2 77.11(3) 6_454 6_554
In Te3 Ba1 166.88(4) . .
Ce Te3 Ba1 88.49(3) 6 .
Ce Te3 Ba1 88.49(3) 6_455 .
Ba2 Te3 Ba1 106.31(3) 6_454 .
Ba2 Te3 Ba1 106.31(3) 6_554 .
In Te4 Ba1 97.37(4) . 5
In Te4 Ba1 97.37(4) . 5_455
Ba1 Te4 Ba1 82.06(4) 5 5_455
In Te4 Ba2 88.61(4) . 6_454
Ba1 Te4 Ba2 173.91(4) 5 6_454
Ba1 Te4 Ba2 98.40(2) 5_455 6_454
In Te4 Ba2 88.61(4) . 6_554
Ba1 Te4 Ba2 98.40(2) 5 6_554
Ba1 Te4 Ba2 173.91(4) 5_455 6_554
Ba2 Te4 Ba2 80.51(4) 6_454 6_554
In Te5 In 108.60(4) 6_454 6_554
In Te5 Ce 81.00(4) 6_454 .
In Te5 Ce 81.00(4) 6_554 .
In Te5 Ba2 110.32(4) 6_454 2_554
In Te5 Ba2 110.32(4) 6_554 2_554
Ce Te5 Ba2 159.03(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 3.4675(10) 6
Ba1 Te1 3.4675(10) 6_455
Ba1 Te4 3.4871(12) 5_445
Ba1 Te4 3.4871(12) 5_545
Ba1 Te2 3.5075(11) 6_454
Ba1 Te2 3.5075(11) 6_554
Ba1 Te3 3.7875(18) .
Ba1 Ba1 4.5781(9) 1_455
Ba1 Ba1 4.5781(9) 1_655
Ba2 Te1 3.4531(10) 6_455
Ba2 Te1 3.4531(11) 6
Ba2 Te4 3.5424(13) 6_455
Ba2 Te4 3.5424(13) 6
Ba2 Te2 3.5520(17) .
Ba2 Te3 3.6726(11) 6
Ba2 Te3 3.6726(11) 6_455
Ba2 Te5 3.7896(16) 2
Ba2 Ba2 4.5781(9) 1_655
Ba2 Ba2 4.5781(9) 1_455
In Te4 2.7198(15) .
In Te5 2.8187(8) 6
In Te5 2.8187(8) 6_455
In Te3 2.8758(18) .
Ce Te1 3.0729(16) .
Ce Te2 3.1180(9) 6_554
Ce Te2 3.1180(9) 6_454
Ce Te3 3.2302(10) 6_454
Ce Te3 3.2302(10) 6_554
Ce Te5 3.3488(17) .
Te1 Ba2 3.4531(10) 6_554
Te1 Ba2 3.4531(10) 6_454
Te1 Ba1 3.4675(10) 6_454
Te1 Ba1 3.4675(10) 6_554
Te2 Ce 3.1180(9) 6_455
Te2 Ce 3.1180(9) 6
Te2 Ba1 3.5075(11) 6
Te2 Ba1 3.5075(11) 6_455
Te3 Ce 3.2302(10) 6
Te3 Ce 3.2302(10) 6_455
Te3 Ba2 3.6725(11) 6_454
Te3 Ba2 3.6725(11) 6_554
Te4 Ba1 3.4871(12) 5
Te4 Ba1 3.4871(12) 5_455
Te4 Ba2 3.5424(13) 6_454
Te4 Ba2 3.5424(13) 6_554
Te5 In 2.8187(8) 6_454
Te5 In 2.8187(8) 6_554
Te5 Ba2 3.7896(16) 2_554
