#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:25:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179411 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/08/4330895.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_4330895
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 Ga Sm Te5'
_chemical_formula_weight         1132.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                103.399(3)
_cell_angle_beta                 102.894(3)
_cell_angle_gamma                107.429(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7785(3)
_cell_length_b                   9.2641(4)
_cell_length_c                   10.0750(3)
_cell_measurement_reflns_used    6636
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.3612
_cell_measurement_theta_min      2.8863
_cell_volume                     639.47(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      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8398
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    23.801
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_correction_T_min  0.036
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.883
_exptl_crystal_description       chip
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         5.140
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       0.00270(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2374
_reflns_number_total             2604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301655e_si_002_02.cif
_cod_data_source_block           Ba2GaSmTe5
_cod_original_cell_volume        639.47(4)
_cod_database_code               4330895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ba1 Ba 0.64709(8) 0.48614(7) 0.28970(6) 0.01330(17) Uani 1 1 d
Ba2 Ba 0.36139(7) 0.01915(7) 0.70761(6) 0.01290(17) Uani 1 1 d
Ga Ga 0.19243(13) 0.12676(12) 0.31243(11) 0.0153(3) Uani 1 1 d
Sm Sm 0.00128(5) 0.26491(5) 0.00172(4) 0.01136(16) Uani 1 1 d
Te1 Te 0.51550(7) 0.25872(7) 0.50836(6) 0.01139(18) Uani 1 1 d
Te2 Te 0.01369(8) 0.32627(7) 0.32270(7) 0.01266(18) Uani 1 1 d
Te3 Te 0.01474(8) 0.84113(7) 0.31975(7) 0.01234(17) Uani 1 1 d
Te4 Te 0.30632(8) 0.59291(7) 0.05928(7) 0.01079(17) Uani 1 1 d
Te5 Te 0.29743(8) 0.09166(7) 0.07027(6) 0.01045(17) Uani 1 1 d
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'
Sm Sm -0.1638 3.4418 '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 82.430(19) 2_666 .
Te1 Ba1 Te4 135.44(2) 2_666 2_665
Te1 Ba1 Te4 135.91(2) . 2_665
Te1 Ba1 Te3 85.042(19) 2_666 1_655
Te1 Ba1 Te3 138.18(2) . 1_655
Te4 Ba1 Te3 77.219(19) 2_665 1_655
Te1 Ba1 Te2 141.45(2) 2_666 1_655
Te1 Ba1 Te2 81.378(18) . 1_655
Te4 Ba1 Te2 77.251(18) 2_665 1_655
Te3 Ba1 Te2 84.163(19) 1_655 1_655
Te1 Ba1 Te5 116.36(2) 2_666 .
Te1 Ba1 Te5 69.789(17) . .
Te4 Ba1 Te5 72.152(18) 2_665 .
Te3 Ba1 Te5 149.35(2) 1_655 .
Te2 Ba1 Te5 90.143(19) 1_655 .
Te1 Ba1 Te4 68.801(16) 2_666 .
Te1 Ba1 Te4 121.85(2) . .
Te4 Ba1 Te4 70.517(19) 2_665 .
Te3 Ba1 Te4 89.584(19) 1_655 .
Te2 Ba1 Te4 147.75(2) 1_655 .
Te5 Ba1 Te4 79.337(17) . .
Te1 Ba1 Te2 70.475(16) 2_666 2_666
Te1 Ba1 Te2 67.871(17) . 2_666
Te4 Ba1 Te2 136.21(2) 2_665 2_666
Te3 Ba1 Te2 70.333(18) 1_655 2_666
Te2 Ba1 Te2 71.029(19) 1_655 2_666
Te5 Ba1 Te2 135.60(2) . 2_666
Te4 Ba1 Te2 135.77(2) . 2_666
Te1 Ba1 Ba2 48.268(14) 2_666 2_666
Te1 Ba1 Ba2 130.603(17) . 2_666
Te4 Ba1 Ba2 91.064(16) 2_665 2_666
Te3 Ba1 Ba2 49.145(14) 1_655 2_666
Te2 Ba1 Ba2 133.299(18) 1_655 2_666
Te5 Ba1 Ba2 129.347(16) . 2_666
Te4 Ba1 Ba2 50.110(14) . 2_666
Te2 Ba1 Ba2 89.377(15) 2_666 2_666
Te1 Ba1 Ba2 130.058(18) 2_666 2_656
Te1 Ba1 Ba2 47.805(13) . 2_656
Te4 Ba1 Ba2 90.211(16) 2_665 2_656
Te3 Ba1 Ba2 132.543(17) 1_655 2_656
Te2 Ba1 Ba2 48.380(14) 1_655 2_656
Te5 Ba1 Ba2 49.896(13) . 2_656
Te4 Ba1 Ba2 129.221(17) . 2_656
Te2 Ba1 Ba2 90.649(15) 2_666 2_656
Ba2 Ba1 Ba2 178.131(17) 2_666 2_656
Te1 Ba2 Te1 85.115(19) . 2_656
Te1 Ba2 Te3 85.725(18) . 2_566
Te1 Ba2 Te3 137.59(2) 2_656 2_566
Te1 Ba2 Te2 140.99(2) . 2_556
Te1 Ba2 Te2 82.354(19) 2_656 2_556
Te3 Ba2 Te2 79.242(18) 2_566 2_556
Te1 Ba2 Te4 69.526(17) . 2_666
Te1 Ba2 Te4 123.82(2) 2_656 2_666
Te3 Ba2 Te4 90.873(19) 2_566 2_666
Te2 Ba2 Te4 145.54(2) 2_556 2_666
Te1 Ba2 Te5 118.733(19) . 2_656
Te1 Ba2 Te5 70.142(16) 2_656 2_656
Te3 Ba2 Te5 147.40(2) 2_566 2_656
Te2 Ba2 Te5 91.212(19) 2_556 2_656
Te4 Ba2 Te5 79.496(17) 2_666 2_656
Te1 Ba2 Te5 135.01(2) . 1_556
Te1 Ba2 Te5 135.39(2) 2_656 1_556
Te3 Ba2 Te5 74.988(18) 2_566 1_556
Te2 Ba2 Te5 75.013(19) 2_556 1_556
Te4 Ba2 Te5 70.538(18) 2_666 1_556
Te5 Ba2 Te5 72.429(18) 2_656 1_556
Te1 Ba2 Te3 70.667(17) . 1_545
Te1 Ba2 Te3 68.485(16) 2_656 1_545
Te3 Ba2 Te3 69.397(19) 2_566 1_545
Te2 Ba2 Te3 70.361(17) 2_556 1_545
Te4 Ba2 Te3 136.54(2) 2_666 1_545
Te5 Ba2 Te3 136.40(2) 2_656 1_545
Te5 Ba2 Te3 133.836(19) 1_556 1_545
Te1 Ba2 Ba1 48.533(13) . 2_666
Te1 Ba2 Ba1 133.468(18) 2_656 2_666
Te3 Ba2 Ba1 49.728(14) 2_566 2_666
Te2 Ba2 Ba1 128.971(17) 2_556 2_666
Te4 Ba2 Ba1 51.056(14) 2_666 2_666
Te5 Ba2 Ba1 130.541(17) 2_656 2_666
Te5 Ba2 Ba1 89.736(16) 1_556 2_666
Te3 Ba2 Ba1 89.026(15) 1_545 2_666
Te1 Ba2 Ba1 133.129(17) . 2_656
Te1 Ba2 Ba1 48.109(14) 2_656 2_656
Te3 Ba2 Ba1 128.574(18) 2_566 2_656
Te2 Ba2 Ba1 49.340(14) 2_556 2_656
Te4 Ba2 Ba1 129.568(17) 2_666 2_656
Te5 Ba2 Ba1 50.173(14) 2_656 2_656
Te5 Ba2 Ba1 88.951(16) 1_556 2_656
Te3 Ba2 Ba1 90.924(15) 1_545 2_656
Ba1 Ba2 Ba1 178.131(17) 2_666 2_656
Te1 Ga Te3 110.16(4) . 1_545
Te1 Ga Te2 109.46(4) . .
Te3 Ga Te2 117.88(4) 1_545 .
Te1 Ga Te5 101.33(4) . .
Te3 Ga Te5 107.91(4) 1_545 .
Te2 Ga Te5 108.80(4) . .
Te4 Sm Te4 89.388(19) 2_565 .
Te4 Sm Te3 93.33(2) 2_565 2_565
Te4 Sm Te3 91.22(2) . 2_565
Te4 Sm Te2 91.59(2) 2_565 .
Te4 Sm Te2 94.41(2) . .
Te3 Sm Te2 172.56(2) 2_565 .
Te4 Sm Te5 94.354(19) 2_565 2
Te4 Sm Te5 175.35(2) . 2
Te3 Sm Te5 85.82(2) 2_565 2
Te2 Sm Te5 88.25(2) . 2
Te4 Sm Te5 175.10(2) 2_565 .
Te4 Sm Te5 95.220(18) . .
Te3 Sm Te5 88.249(19) 2_565 .
Te2 Sm Te5 86.398(19) . .
Te5 Sm Te5 81.127(19) 2 .
Ga Te1 Ba2 91.27(3) . .
Ga Te1 Ba1 91.10(3) . 2_666
Ba2 Te1 Ba1 83.198(18) . 2_666
Ga Te1 Ba2 84.47(3) . 2_656
Ba2 Te1 Ba2 94.885(19) . 2_656
Ba1 Te1 Ba2 175.14(2) 2_666 2_656
Ga Te1 Ba1 85.40(3) . .
Ba2 Te1 Ba1 176.587(19) . .
Ba1 Te1 Ba1 97.570(19) 2_666 .
Ba2 Te1 Ba1 84.086(18) 2_656 .
Ga Te2 Sm 82.73(3) . .
Ga Te2 Ba2 81.11(3) . 2_556
Sm Te2 Ba2 100.74(2) . 2_556
Ga Te2 Ba1 162.43(3) . 1_455
Sm Te2 Ba1 94.792(19) . 1_455
Ba2 Te2 Ba1 82.280(18) 2_556 1_455
Ga Te2 Ba1 82.28(3) . 2_666
Sm Te2 Ba1 142.87(2) . 2_666
Ba2 Te2 Ba1 110.18(2) 2_556 2_666
Ba1 Te2 Ba1 108.971(18) 1_455 2_666
Ga Te3 Sm 83.41(3) 1_565 2_565
Ga Te3 Ba2 81.19(3) 1_565 2_566
Sm Te3 Ba2 100.70(2) 2_565 2_566
Ga Te3 Ba1 161.68(3) 1_565 1_455
Sm Te3 Ba1 95.22(2) 2_565 1_455
Ba2 Te3 Ba1 81.126(18) 2_566 1_455
Ga Te3 Ba2 81.73(3) 1_565 1_565
Sm Te3 Ba2 142.59(2) 2_565 1_565
Ba2 Te3 Ba2 110.603(19) 2_566 1_565
Ba1 Te3 Ba2 109.08(2) 1_455 1_565
Sm Te4 Sm 90.612(19) 2_565 .
Sm Te4 Ba1 96.310(19) 2_565 2_665
Sm Te4 Ba1 96.19(2) . 2_665
Sm Te4 Ba2 89.661(19) 2_565 2_666
Sm Te4 Ba2 152.39(2) . 2_666
Ba1 Te4 Ba2 111.21(2) 2_665 2_666
Sm Te4 Ba1 154.07(2) 2_565 .
Sm Te4 Ba1 89.216(19) . .
Ba1 Te4 Ba1 109.483(19) 2_665 .
Ba2 Te4 Ba1 78.833(17) 2_666 .
Ga Te5 Sm 79.97(3) . 2
Ga Te5 Sm 79.43(3) . .
Sm Te5 Sm 98.873(19) 2 .
Ga Te5 Ba2 79.35(3) . 2_656
Sm Te5 Ba2 86.842(18) 2 2_656
Sm Te5 Ba2 156.68(2) . 2_656
Ga Te5 Ba1 80.24(3) . .
Sm Te5 Ba1 157.91(2) 2 .
Sm Te5 Ba1 87.043(18) . .
Ba2 Te5 Ba1 79.931(17) 2_656 .
Ga Te5 Ba2 171.15(3) . 1_554
Sm Te5 Ba2 94.704(19) 2 1_554
Sm Te5 Ba2 94.549(18) . 1_554
Ba2 Te5 Ba2 107.571(18) 2_656 1_554
Ba1 Te5 Ba2 106.09(2) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Te1 3.4693(8) 2_666
Ba1 Te1 3.4936(8) .
Ba1 Te4 3.5446(9) 2_665
Ba1 Te3 3.5501(9) 1_655
Ba1 Te2 3.5736(8) 1_655
Ba1 Te5 3.6411(8) .
Ba1 Te4 3.6445(8) .
Ba1 Te2 3.8394(8) 2_666
Ba1 Ba2 4.5972(7) 2_666
Ba1 Ba2 4.6681(7) 2_656
Ba2 Te1 3.4551(8) .
Ba2 Te1 3.4769(8) 2_656
Ba2 Te3 3.5193(8) 2_566
Ba2 Te2 3.5217(9) 2_556
Ba2 Te4 3.5954(8) 2_666
Ba2 Te5 3.6264(8) 2_656
Ba2 Te5 3.7314(9) 1_556
Ba2 Te3 3.8610(8) 1_545
Ba2 Ba1 4.5972(7) 2_666
Ba2 Ba1 4.6681(7) 2_656
Ga Te1 2.5561(10) .
Ga Te3 2.6197(13) 1_545
Ga Te2 2.6219(12) .
Ga Te5 2.7214(13) .
Sm Te4 3.0731(7) 2_565
Sm Te4 3.0740(8) .
Sm Te3 3.1213(8) 2_565
Sm Te2 3.1251(8) .
Sm Te5 3.2213(8) 2
Sm Te5 3.2215(7) .
Te1 Ba1 3.4693(8) 2_666
Te1 Ba2 3.4769(8) 2_656
Te2 Ba2 3.5217(9) 2_556
Te2 Ba1 3.5736(8) 1_455
Te2 Ba1 3.8394(8) 2_666
Te3 Ga 2.6197(13) 1_565
Te3 Sm 3.1213(8) 2_565
Te3 Ba2 3.5193(8) 2_566
Te3 Ba1 3.5501(9) 1_455
Te3 Ba2 3.8610(8) 1_565
Te4 Sm 3.0731(7) 2_565
Te4 Ba1 3.5446(9) 2_665
Te4 Ba2 3.5954(8) 2_666
Te5 Sm 3.2213(8) 2
Te5 Ba2 3.6264(8) 2_656
Te5 Ba2 3.7314(9) 1_554
