##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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# This file may be used for bona fide research purposes within the           #
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# article from which it was obtained.                                        #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Barium dierbium tetraselenide
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(Er Se2), Ba'
_chemical_formula_sum     'Ba Er2 Se4'
_chemical_formula_iupac     'Ba Er2 Se4'
_chemical_formula_weight     787.70
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_space_group_name_Hall     '-P 2ac 2n'
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'
_cell_length_a     12.628(3)
_cell_length_b     4.1398(8)
_cell_length_c     14.953(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     781.7(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5096
_cell_measurement_theta_min     2.72
_cell_measurement_theta_max     27.96
_cell_measurement_temperature     100(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.295
_exptl_crystal_size_mid     0.054
_exptl_crystal_size_min     0.045
_exptl_crystal_density_diffrn     6.693
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1312
_exptl_absorpt_coefficient_mu     44.766
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details
;
face indexed (SADABS; Sheldrick,
2008b)
;
_exptl_absorpt_correction_T_min     0.0248
_exptl_absorpt_correction_T_max     0.1961
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8227
_diffrn_reflns_av_R_equivalents     0.0343
_diffrn_reflns_av_sigmaI/netI     0.0205
_diffrn_reflns_theta_min     2.11
_diffrn_reflns_theta_max     28.26
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.939
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -5
_diffrn_reflns_limit_k_max     5
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     1036
_reflns_number_gt     987
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0268
_refine_ls_R_factor_gt     0.0249
_refine_ls_wR_factor_gt     0.0660
_refine_ls_wR_factor_ref     0.0664
_refine_ls_goodness_of_fit_ref     1.539
_refine_ls_restrained_S_all     1.539
_refine_ls_number_reflns     1036
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     .
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)+(0.03Fo²)²]'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.589
_refine_diff_density_min     -2.681
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008a)'
_refine_ls_extinction_coef     0.00353(19)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Se' 'Se' -0.0929 2.2259
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2006)'
_computing_cell_refinement     'APEX2 (Bruker, 2006)'
_computing_data_reduction     'SAINT (Bruker, 2006)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008a)'
_computing_molecular_graphics     'CrystalMaker (Palmer, 2008)'
_computing_publication_material     'SHELXTL or SHELXL97 (Sheldrick, 2008a)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Er Er1 0.07959(3) 0.2500 0.40062(3) 0.00793(15) Uani d S 1 . .
    Er Er2 0.56361(3) 0.2500 0.60847(3) 0.00805(15) Uani d S 1 . .
    Ba Ba1 0.24055(5) 0.2500 0.66494(4) 0.00781(17) Uani d S 1 . .
    Se Se1 0.08598(8) 0.2500 0.07699(7) 0.0098(2) Uani d S 1 . .
    Se Se2 0.29368(8) 0.2500 0.33788(6) 0.0079(2) Uani d S 1 . .
    Se Se3 0.37372(8) 0.2500 0.02541(6) 0.0088(2) Uani d S 1 . .
    Se Se4 0.47571(8) 0.2500 0.78325(6) 0.0078(2) Uani d S 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Er1 Se4 2_554 2.8022(8) ?
    Er1 Se4 2_564 2.8022(8) ?
    Er1 Se3 6_556 2.8253(12) ?
    Er1 Se3 2_565 2.8486(8) ?
    Er1 Se3 2 2.8486(8) ?
    Er1 Se2 . 2.8618(12) ?
    Er2 Se1 6_656 2.7876(12) ?
    Er2 Se4 . 2.8395(11) ?
    Er2 Se1 2 2.8415(8) ?
    Er2 Se1 2_565 2.8415(8) ?
    Er2 Se2 5_666 2.8594(8) ?
    Er2 Se2 5_656 2.8594(8) ?
    Ba1 Se3 2 3.2741(10) ?
    Ba1 Se3 2_565 3.2741(10) ?
    Ba1 Se1 2_565 3.2884(10) ?
    Ba1 Se1 2 3.2884(10) ?
    Ba1 Se2 2_565 3.3404(10) ?
    Ba1 Se2 2 3.3404(10) ?
    Ba1 Se4 6_557 3.4330(13) ?
    Ba1 Se4 . 3.4567(13) ?
    Se1 Er2 6_556 2.7875(12) ?
    Se1 Er2 2_554 2.8416(8) ?
    Se1 Er2 2_564 2.8416(8) ?
    Se1 Ba1 2_564 3.2884(10) ?
    Se1 Ba1 2_554 3.2884(10) ?
    Se2 Er2 5_666 2.8594(8) ?
    Se2 Er2 5_656 2.8594(8) ?
    Se2 Ba1 2_554 3.3404(10) ?
    Se2 Ba1 2_564 3.3404(10) ?
    Se3 Er1 6_656 2.8253(12) ?
    Se3 Er1 2_554 2.8486(8) ?
    Se3 Er1 2_564 2.8486(8) ?
    Se3 Ba1 2_564 3.2742(10) ?
    Se3 Ba1 2_554 3.2742(10) ?
    Se4 Er1 2_565 2.8022(8) ?
    Se4 Er1 2 2.8022(8) ?
    Se4 Ba1 6_657 3.4330(13) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Se4 Er1 Se4 2_554 2_564 95.24(3) ?
    Se4 Er1 Se3 2_554 6_556 90.91(3) ?
    Se4 Er1 Se3 2_564 6_556 90.91(3) ?
    Se4 Er1 Se3 2_554 2_565 176.99(3) ?
    Se4 Er1 Se3 2_564 2_565 85.71(2) ?
    Se3 Er1 Se3 6_556 2_565 86.22(3) ?
    Se4 Er1 Se3 2_554 2 85.71(2) ?
    Se4 Er1 Se3 2_564 2 176.99(3) ?
    Se3 Er1 Se3 6_556 2 86.22(3) ?
    Se3 Er1 Se3 2_565 2 93.21(3) ?
    Se4 Er1 Se2 2_554 . 91.72(3) ?
    Se4 Er1 Se2 2_564 . 91.72(3) ?
    Se3 Er1 Se2 6_556 . 176.09(3) ?
    Se3 Er1 Se2 2_565 . 91.10(3) ?
    Se3 Er1 Se2 2 . 91.10(3) ?
    Se1 Er2 Se4 6_656 . 162.81(4) ?
    Se1 Er2 Se1 6_656 2 84.41(3) ?
    Se4 Er2 Se1 . 2 83.84(3) ?
    Se1 Er2 Se1 6_656 2_565 84.41(3) ?
    Se4 Er2 Se1 . 2_565 83.84(3) ?
    Se1 Er2 Se1 2 2_565 93.51(4) ?
    Se1 Er2 Se2 6_656 5_666 102.43(3) ?
    Se4 Er2 Se2 . 5_666 89.32(3) ?
    Se1 Er2 Se2 2 5_666 173.12(3) ?
    Se1 Er2 Se2 2_565 5_666 86.46(3) ?
    Se1 Er2 Se2 6_656 5_656 102.43(3) ?
    Se4 Er2 Se2 . 5_656 89.32(3) ?
    Se1 Er2 Se2 2 5_656 86.46(3) ?
    Se1 Er2 Se2 2_565 5_656 173.12(3) ?
    Se2 Er2 Se2 5_666 5_656 92.75(3) ?
    Se1 Er2 Ba1 6_656 6_657 140.78(3) ?
    Se4 Er2 Ba1 . 6_657 56.42(3) ?
    Se1 Er2 Ba1 2 6_657 120.28(2) ?
    Se1 Er2 Ba1 2_565 6_657 120.28(2) ?
    Se2 Er2 Ba1 5_666 6_657 54.462(19) ?
    Se2 Er2 Ba1 5_656 6_657 54.462(19) ?
    Se1 Er2 Ba1 6_656 . 107.51(3) ?
    Se4 Er2 Ba1 . . 55.29(2) ?
    Se1 Er2 Ba1 2 . 51.87(2) ?
    Se1 Er2 Ba1 2_565 . 51.87(2) ?
    Se2 Er2 Ba1 5_666 . 124.08(2) ?
    Se2 Er2 Ba1 5_656 . 124.08(2) ?
    Ba1 Er2 Ba1 6_657 . 111.710(16) ?
    Se3 Ba1 Se3 2 2_565 78.42(3) ?
    Se3 Ba1 Se1 2 2_565 115.89(3) ?
    Se3 Ba1 Se1 2_565 2_565 68.95(3) ?
    Se3 Ba1 Se1 2 2 68.95(3) ?
    Se3 Ba1 Se1 2_565 2 115.89(3) ?
    Se1 Ba1 Se1 2_565 2 78.02(3) ?
    Se3 Ba1 Se2 2 2_565 145.90(3) ?
    Se3 Ba1 Se2 2_565 2_565 92.55(2) ?
    Se1 Ba1 Se2 2_565 2_565 90.33(2) ?
    Se1 Ba1 Se2 2 2_565 141.80(3) ?
    Se3 Ba1 Se2 2 2 92.55(2) ?
    Se3 Ba1 Se2 2_565 2 145.90(3) ?
    Se1 Ba1 Se2 2_565 2 141.80(3) ?
    Se1 Ba1 Se2 2 2 90.33(2) ?
    Se2 Ba1 Se2 2_565 2 76.58(3) ?
    Se3 Ba1 Se4 2 6_557 73.41(2) ?
    Se3 Ba1 Se4 2_565 6_557 73.41(2) ?
    Se1 Ba1 Se4 2_565 6_557 137.669(18) ?
    Se1 Ba1 Se4 2 6_557 137.669(18) ?
    Se2 Ba1 Se4 2_565 6_557 72.50(2) ?
    Se2 Ba1 Se4 2 6_557 72.50(2) ?
    Se3 Ba1 Se4 2 . 134.81(2) ?
    Se3 Ba1 Se4 2_565 . 134.81(2) ?
    Se1 Ba1 Se4 2_565 . 68.43(3) ?
    Se1 Ba1 Se4 2 . 68.43(3) ?
    Se2 Ba1 Se4 2_565 . 73.44(3) ?
    Se2 Ba1 Se4 2 . 73.44(3) ?
    Se4 Ba1 Se4 6_557 . 136.18(2) ?
    Se3 Ba1 Er2 2 6_557 106.82(2) ?
    Se3 Ba1 Er2 2_565 6_557 106.82(2) ?
    Se1 Ba1 Er2 2_565 6_557 134.480(18) ?
    Se1 Ba1 Er2 2 6_557 134.480(18) ?
    Se2 Ba1 Er2 2_565 6_557 44.152(17) ?
    Se2 Ba1 Er2 2 6_557 44.152(17) ?
    Se4 Ba1 Er2 6_557 6_557 43.555(18) ?
    Se4 Ba1 Er2 . 6_557 92.62(3) ?
    Se3 Ba1 Ba1 2 1_565 129.213(14) ?
    Se3 Ba1 Ba1 2_565 1_565 50.788(14) ?
    Se1 Ba1 Ba1 2_565 1_565 50.991(15) ?
    Se1 Ba1 Ba1 2 1_565 129.010(15) ?
    Se2 Ba1 Ba1 2_565 1_565 51.708(14) ?
    Se2 Ba1 Ba1 2 1_565 128.290(14) ?
    Se4 Ba1 Ba1 6_557 1_565 90.0 ?
    Se4 Ba1 Ba1 . 1_565 90.0 ?
    Er2 Ba1 Ba1 6_557 1_565 90.0 ?
    Se3 Ba1 Ba1 2 1_545 50.788(14) ?
    Se3 Ba1 Ba1 2_565 1_545 129.213(14) ?
    Se1 Ba1 Ba1 2_565 1_545 129.010(15) ?
    Se1 Ba1 Ba1 2 1_545 50.991(15) ?
    Se2 Ba1 Ba1 2_565 1_545 128.290(14) ?
    Se2 Ba1 Ba1 2 1_545 51.708(14) ?
    Se4 Ba1 Ba1 6_557 1_545 90.0 ?
    Se4 Ba1 Ba1 . 1_545 90.0 ?
    Er2 Ba1 Ba1 6_557 1_545 90.0 ?
    Ba1 Ba1 Ba1 1_565 1_545 180.0 ?
    Se3 Ba1 Er2 2 . 107.60(2) ?
    Se3 Ba1 Er2 2_565 . 107.60(2) ?
    Se1 Ba1 Er2 2_565 . 42.824(16) ?
    Se1 Ba1 Er2 2 . 42.824(16) ?
    Se2 Ba1 Er2 2_565 . 106.48(2) ?
    Se2 Ba1 Er2 2 . 106.48(2) ?
    Se4 Ba1 Er2 6_557 . 178.65(2) ?
    Se4 Ba1 Er2 . . 42.48(2) ?
    Er2 Ba1 Er2 6_557 . 135.099(17) ?
    Ba1 Ba1 Er2 1_565 . 90.0 ?
    Ba1 Ba1 Er2 1_545 . 90.0 ?
    Er2 Se1 Er2 6_556 2_554 95.59(3) ?
    Er2 Se1 Er2 6_556 2_564 95.59(3) ?
    Er2 Se1 Er2 2_554 2_564 93.51(4) ?
    Er2 Se1 Ba1 6_556 2_564 117.74(3) ?
    Er2 Se1 Ba1 2_554 2_564 146.63(4) ?
    Er2 Se1 Ba1 2_564 2_564 85.30(2) ?
    Er2 Se1 Ba1 6_556 2_554 117.74(3) ?
    Er2 Se1 Ba1 2_554 2_554 85.30(2) ?
    Er2 Se1 Ba1 2_564 2_554 146.63(4) ?
    Ba1 Se1 Ba1 2_564 2_554 78.02(3) ?
    Er2 Se2 Er2 5_666 5_656 92.75(3) ?
    Er2 Se2 Er1 5_666 . 120.23(3) ?
    Er2 Se2 Er1 5_656 . 120.23(3) ?
    Er2 Se2 Ba1 5_666 2_554 138.36(4) ?
    Er2 Se2 Ba1 5_656 2_554 81.385(19) ?
    Er1 Se2 Ba1 . 2_554 97.56(3) ?
    Er2 Se2 Ba1 5_666 2_564 81.385(19) ?
    Er2 Se2 Ba1 5_656 2_564 138.36(4) ?
    Er1 Se2 Ba1 . 2_564 97.56(3) ?
    Ba1 Se2 Ba1 2_554 2_564 76.58(3) ?
    Er1 Se3 Er1 6_656 2_554 93.78(3) ?
    Er1 Se3 Er1 6_656 2_564 93.78(3) ?
    Er1 Se3 Er1 2_554 2_564 93.21(3) ?
    Er1 Se3 Ba1 6_656 2_564 98.98(3) ?
    Er1 Se3 Ba1 2_554 2_564 165.48(4) ?
    Er1 Se3 Ba1 2_564 2_564 92.828(18) ?
    Er1 Se3 Ba1 6_656 2_554 98.98(3) ?
    Er1 Se3 Ba1 2_554 2_554 92.828(18) ?
    Er1 Se3 Ba1 2_564 2_554 165.48(4) ?
    Ba1 Se3 Ba1 2_564 2_554 78.42(3) ?
    Er1 Se4 Er1 2_565 2 95.24(3) ?
    Er1 Se4 Er2 2_565 . 132.368(17) ?
    Er1 Se4 Er2 2 . 132.368(17) ?
    Er1 Se4 Ba1 2_565 6_657 95.82(3) ?
    Er1 Se4 Ba1 2 6_657 95.82(3) ?
    Er2 Se4 Ba1 . 6_657 80.03(3) ?
    Er1 Se4 Ba1 2_565 . 96.11(3) ?
    Er1 Se4 Ba1 2 . 96.11(3) ?
    Er2 Se4 Ba1 . . 82.23(3) ?
    Ba1 Se4 Ba1 6_657 . 162.26(3) ?
data_II
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Barium dithulium tetraselenide
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(Se2 Tm), Ba'
_chemical_formula_sum     'Ba Se4 Tm2'
_chemical_formula_iupac     'Ba Tm2 Se4'
_chemical_formula_weight     791.04
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_space_group_name_Hall     '-P 2ac 2n'
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'
_cell_length_a     12.605(3)
_cell_length_b     4.1311(8)
_cell_length_c     14.919(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     776.9(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5096
_cell_measurement_theta_min     2.73
_cell_measurement_theta_max     28.21
_cell_measurement_temperature     110(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.216
_exptl_crystal_size_mid     0.056
_exptl_crystal_size_min     0.047
_exptl_crystal_density_diffrn     6.763
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1320
_exptl_absorpt_coefficient_mu     46.283
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details
;
face indexed (SADABS; Sheldrick, 2008b)
;
_exptl_absorpt_correction_T_min     0.0211
_exptl_absorpt_correction_T_max     0.1779
_exptl_special_details
;
;
_diffrn_ambient_temperature     110(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8761
_diffrn_reflns_av_R_equivalents     0.0350
_diffrn_reflns_av_sigmaI/netI     0.0198
_diffrn_reflns_theta_min     2.12
_diffrn_reflns_theta_max     28.37
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.966
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -5
_diffrn_reflns_limit_k_max     5
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_refine_special_details
;
Refinement of F\^2\^ against ALL reflections. The weighted
R-factor wR and goodness of fit S are based on
F\^2\^, conventional R-factors R are based on F,
with F set to zero for negative F\^2\^. The threshold expression
of F\^2\^ > σ(F\^2\^) is used only for calculating
R-factors(gt) etc. and is not relevant to the choice of
reflections for refinement. R-factors based on F\^2\^ are
statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total     1070
_reflns_number_gt     1041
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0185
_refine_ls_R_factor_gt     0.0176
_refine_ls_wR_factor_gt     0.0420
_refine_ls_wR_factor_ref     0.0423
_refine_ls_goodness_of_fit_ref     1.266
_refine_ls_restrained_S_all     1.266
_refine_ls_number_reflns     1070
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     .
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)+(0.02Fo²)²]'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.693
_refine_diff_density_min     -1.355
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008a)'
_refine_ls_extinction_coef     0.00248(10)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Se' 'Se' -0.0929 2.2259
                         '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'
    'Tm' 'Tm' -0.3139 5.2483
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2006)'
_computing_cell_refinement     'APEX2 (Bruker, 2006)'
_computing_data_reduction     'SAINT (Bruker, 2006)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008a)'
_computing_molecular_graphics     'CrystalMaker (Palmer, 2008)'
_computing_publication_material     'SHELXTL or SHELXL97 (Sheldrick, 2008a)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Tm Tm1 0.07960(2) 0.2500 0.400662(17) 0.00601(9) Uani d S 1 . .
    Tm Tm2 0.56339(2) 0.2500 0.608522(18) 0.00611(9) Uani d S 1 . .
    Ba Ba1 0.24038(3) 0.2500 0.66510(2) 0.00655(10) Uani d S 1 . .
    Se Se1 0.08559(5) 0.2500 0.07662(4) 0.00771(14) Uani d S 1 . .
    Se Se2 0.29393(5) 0.2500 0.33872(4) 0.00648(14) Uani d S 1 . .
    Se Se3 0.37430(5) 0.2500 0.02522(4) 0.00694(14) Uani d S 1 . .
    Se Se4 0.47559(5) 0.2500 0.78331(4) 0.00654(14) Uani d S 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Tm1 Se4 2_554 2.7957(6) ?
    Tm1 Se4 2_564 2.7957(6) ?
    Tm1 Se3 6_556 2.8141(8) ?
    Tm1 Se3 2_565 2.8386(6) ?
    Tm1 Se3 2 2.8386(6) ?
    Tm1 Se2 . 2.8552(9) ?
    Tm2 Se1 6_656 2.7763(9) ?
    Tm2 Se1 2 2.8318(6) ?
    Tm2 Se1 2_565 2.8318(6) ?
    Tm2 Se4 . 2.8328(8) ?
    Tm2 Se2 5_666 2.8497(6) ?
    Tm2 Se2 5_656 2.8497(6) ?
    Ba1 Se3 2 3.2728(7) ?
    Ba1 Se3 2_565 3.2728(7) ?
    Ba1 Se1 2_565 3.2896(7) ?
    Ba1 Se1 2 3.2896(7) ?
    Ba1 Se2 2_565 3.3411(7) ?
    Ba1 Se2 2 3.3411(7) ?
    Ba1 Se4 6_557 3.4252(10) ?
    Ba1 Se4 . 3.4496(9) ?
    Se1 Tm2 6_556 2.7763(9) ?
    Se1 Tm2 2_554 2.8318(6) ?
    Se1 Tm2 2_564 2.8318(6) ?
    Se1 Ba1 2_564 3.2896(7) ?
    Se1 Ba1 2_554 3.2896(7) ?
    Se2 Tm2 5_666 2.8497(6) ?
    Se2 Tm2 5_656 2.8497(6) ?
    Se2 Ba1 2_554 3.3412(7) ?
    Se2 Ba1 2_564 3.3412(7) ?
    Se3 Tm1 6_656 2.8141(8) ?
    Se3 Tm1 2_554 2.8386(6) ?
    Se3 Tm1 2_564 2.8386(6) ?
    Se3 Ba1 2_564 3.2727(7) ?
    Se3 Ba1 2_554 3.2727(7) ?
    Se4 Tm1 2_565 2.7957(6) ?
    Se4 Tm1 2 2.7957(6) ?
    Se4 Ba1 6_657 3.4251(10) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Se4 Tm1 Se4 2_554 2_564 95.27(2) ?
    Se4 Tm1 Se3 2_554 6_556 90.990(18) ?
    Se4 Tm1 Se3 2_564 6_556 90.990(18) ?
    Se4 Tm1 Se3 2_554 2_565 176.93(2) ?
    Se4 Tm1 Se3 2_564 2_565 85.602(19) ?
    Se3 Tm1 Se3 6_556 2_565 86.044(18) ?
    Se4 Tm1 Se3 2_554 2 85.60(2) ?
    Se4 Tm1 Se3 2_564 2 176.93(2) ?
    Se3 Tm1 Se3 6_556 2 86.044(18) ?
    Se3 Tm1 Se3 2_565 2 93.38(2) ?
    Se4 Tm1 Se2 2_554 . 91.876(17) ?
    Se4 Tm1 Se2 2_564 . 91.876(18) ?
    Se3 Tm1 Se2 6_556 . 175.746(19) ?
    Se3 Tm1 Se2 2_565 . 91.042(17) ?
    Se3 Tm1 Se2 2 . 91.042(17) ?
    Se1 Tm2 Se1 6_656 2 84.237(18) ?
    Se1 Tm2 Se1 6_656 2_565 84.237(17) ?
    Se1 Tm2 Se1 2 2_565 93.67(2) ?
    Se1 Tm2 Se4 6_656 . 162.79(2) ?
    Se1 Tm2 Se4 2 . 84.013(18) ?
    Se1 Tm2 Se4 2_565 . 84.013(18) ?
    Se1 Tm2 Se2 6_656 5_666 102.192(17) ?
    Se1 Tm2 Se2 2 5_666 173.53(2) ?
    Se1 Tm2 Se2 2_565 5_666 86.34(2) ?
    Se4 Tm2 Se2 . 5_666 89.559(18) ?
    Se1 Tm2 Se2 6_656 5_656 102.192(17) ?
    Se1 Tm2 Se2 2 5_656 86.34(2) ?
    Se1 Tm2 Se2 2_565 5_656 173.53(2) ?
    Se4 Tm2 Se2 . 5_656 89.559(18) ?
    Se2 Tm2 Se2 5_666 5_656 92.91(2) ?
    Se1 Tm2 Ba1 6_656 6_657 140.770(19) ?
    Se1 Tm2 Ba1 2 6_657 120.380(14) ?
    Se1 Tm2 Ba1 2_565 6_657 120.380(14) ?
    Se4 Tm2 Ba1 . 6_657 56.442(19) ?
    Se2 Tm2 Ba1 5_666 6_657 54.668(13) ?
    Se2 Tm2 Ba1 5_656 6_657 54.669(13) ?
    Se1 Tm2 Ba1 6_656 . 107.498(16) ?
    Se1 Tm2 Ba1 2 . 52.036(13) ?
    Se1 Tm2 Ba1 2_565 . 52.036(14) ?
    Se4 Tm2 Ba1 . . 55.290(14) ?
    Se2 Tm2 Ba1 5_666 . 124.187(15) ?
    Se2 Tm2 Ba1 5_656 . 124.187(15) ?
    Ba1 Tm2 Ba1 6_657 . 111.732(13) ?
    Se3 Ba1 Se3 2 2_565 78.27(2) ?
    Se3 Ba1 Se1 2 2_565 115.78(2) ?
    Se3 Ba1 Se1 2_565 2_565 69.042(19) ?
    Se3 Ba1 Se1 2 2 69.042(19) ?
    Se3 Ba1 Se1 2_565 2 115.78(2) ?
    Se1 Ba1 Se1 2_565 2 77.79(2) ?
    Se3 Ba1 Se2 2 2_565 145.83(2) ?
    Se3 Ba1 Se2 2_565 2_565 92.695(18) ?
    Se1 Ba1 Se2 2_565 2_565 90.531(17) ?
    Se1 Ba1 Se2 2 2_565 141.78(2) ?
    Se3 Ba1 Se2 2 2 92.695(18) ?
    Se3 Ba1 Se2 2_565 2 145.83(2) ?
    Se1 Ba1 Se2 2_565 2 141.78(2) ?
    Se1 Ba1 Se2 2 2 90.531(17) ?
    Se2 Ba1 Se2 2_565 2 76.37(2) ?
    Se3 Ba1 Se4 2 6_557 73.317(17) ?
    Se3 Ba1 Se4 2_565 6_557 73.317(17) ?
    Se1 Ba1 Se4 2_565 6_557 137.729(12) ?
    Se1 Ba1 Se4 2 6_557 137.729(12) ?
    Se2 Ba1 Se4 2_565 6_557 72.523(15) ?
    Se2 Ba1 Se4 2 6_557 72.523(15) ?
    Se3 Ba1 Se4 2 . 134.875(13) ?
    Se3 Ba1 Se4 2_565 . 134.875(13) ?
    Se1 Ba1 Se4 2_565 . 68.410(18) ?
    Se1 Ba1 Se4 2 . 68.410(18) ?
    Se2 Ba1 Se4 2_565 . 73.435(17) ?
    Se2 Ba1 Se4 2 . 73.435(17) ?
    Se4 Ba1 Se4 6_557 . 136.270(16) ?
    Se3 Ba1 Tm2 2 6_557 106.777(18) ?
    Se3 Ba1 Tm2 2_565 6_557 106.777(18) ?
    Se1 Ba1 Tm2 2_565 6_557 134.620(12) ?
    Se1 Ba1 Tm2 2 6_557 134.620(12) ?
    Se2 Ba1 Tm2 2_565 6_557 44.092(12) ?
    Se2 Ba1 Tm2 2 6_557 44.092(12) ?
    Se4 Ba1 Tm2 6_557 6_557 43.568(12) ?
    Se4 Ba1 Tm2 . 6_557 92.70(2) ?
    Se3 Ba1 Ba1 2 1_565 129.133(10) ?
    Se3 Ba1 Ba1 2_565 1_565 50.865(10) ?
    Se1 Ba1 Ba1 2_565 1_565 51.105(10) ?
    Se1 Ba1 Ba1 2 1_565 128.895(11) ?
    Se2 Ba1 Ba1 2_565 1_565 51.814(11) ?
    Se2 Ba1 Ba1 2 1_565 128.187(11) ?
    Se4 Ba1 Ba1 6_557 1_565 90.0 ?
    Se4 Ba1 Ba1 . 1_565 90.0 ?
    Tm2 Ba1 Ba1 6_557 1_565 90.0 ?
    Se3 Ba1 Ba1 2 1_545 50.865(10) ?
    Se3 Ba1 Ba1 2_565 1_545 129.133(11) ?
    Se1 Ba1 Ba1 2_565 1_545 128.895(11) ?
    Se1 Ba1 Ba1 2 1_545 51.105(10) ?
    Se2 Ba1 Ba1 2_565 1_545 128.187(11) ?
    Se2 Ba1 Ba1 2 1_545 51.814(11) ?
    Se4 Ba1 Ba1 6_557 1_545 90.0 ?
    Se4 Ba1 Ba1 . 1_545 90.0 ?
    Tm2 Ba1 Ba1 6_557 1_545 90.0 ?
    Ba1 Ba1 Ba1 1_565 1_545 180.0 ?
    Se3 Ba1 Tm2 2 . 107.638(15) ?
    Se3 Ba1 Tm2 2_565 . 107.638(15) ?
    Se1 Ba1 Tm2 2_565 . 42.740(11) ?
    Se1 Ba1 Tm2 2 . 42.740(11) ?
    Se2 Ba1 Tm2 2_565 . 106.506(14) ?
    Se2 Ba1 Tm2 2 . 106.506(14) ?
    Se4 Ba1 Tm2 6_557 . 178.728(14) ?
    Se4 Ba1 Tm2 . . 42.459(15) ?
    Tm2 Ba1 Tm2 6_557 . 135.160(11) ?
    Ba1 Ba1 Tm2 1_565 . 90.0 ?
    Ba1 Ba1 Tm2 1_545 . 90.0 ?
    Tm2 Se1 Tm2 6_556 2_554 95.762(17) ?
    Tm2 Se1 Tm2 6_556 2_564 95.762(17) ?
    Tm2 Se1 Tm2 2_554 2_564 93.67(2) ?
    Tm2 Se1 Ba1 6_556 2_564 117.806(18) ?
    Tm2 Se1 Ba1 2_554 2_564 146.38(2) ?
    Tm2 Se1 Ba1 2_564 2_564 85.224(17) ?
    Tm2 Se1 Ba1 6_556 2_554 117.806(18) ?
    Tm2 Se1 Ba1 2_554 2_554 85.224(17) ?
    Tm2 Se1 Ba1 2_564 2_554 146.38(2) ?
    Ba1 Se1 Ba1 2_564 2_554 77.79(2) ?
    Tm2 Se2 Tm2 5_666 5_656 92.91(2) ?
    Tm2 Se2 Tm1 5_666 . 120.516(17) ?
    Tm2 Se2 Tm1 5_656 . 120.516(17) ?
    Tm2 Se2 Ba1 5_666 2_554 138.06(2) ?
    Tm2 Se2 Ba1 5_656 2_554 81.240(14) ?
    Tm1 Se2 Ba1 . 2_554 97.382(18) ?
    Tm2 Se2 Ba1 5_666 2_564 81.240(14) ?
    Tm2 Se2 Ba1 5_656 2_564 138.06(2) ?
    Tm1 Se2 Ba1 . 2_564 97.382(18) ?
    Ba1 Se2 Ba1 2_554 2_564 76.37(2) ?
    Tm1 Se3 Tm1 6_656 2_554 93.955(18) ?
    Tm1 Se3 Tm1 6_656 2_564 93.955(18) ?
    Tm1 Se3 Tm1 2_554 2_564 93.38(2) ?
    Tm1 Se3 Ba1 6_656 2_564 98.949(19) ?
    Tm1 Se3 Ba1 2_554 2_564 165.27(2) ?
    Tm1 Se3 Ba1 2_564 2_564 92.786(16) ?
    Tm1 Se3 Ba1 6_656 2_554 98.949(19) ?
    Tm1 Se3 Ba1 2_554 2_554 92.786(16) ?
    Tm1 Se3 Ba1 2_564 2_554 165.27(2) ?
    Ba1 Se3 Ba1 2_564 2_554 78.27(2) ?
    Tm1 Se4 Tm1 2_565 2 95.26(2) ?
    Tm1 Se4 Tm2 2_565 . 132.355(12) ?
    Tm1 Se4 Tm2 2 . 132.355(12) ?
    Tm1 Se4 Ba1 2_565 6_657 95.837(17) ?
    Tm1 Se4 Ba1 2 6_657 95.837(17) ?
    Tm2 Se4 Ba1 . 6_657 79.991(19) ?
    Tm1 Se4 Ba1 2_565 . 96.104(18) ?
    Tm1 Se4 Ba1 2 . 96.104(18) ?
    Tm2 Se4 Ba1 . . 82.25(2) ?
    Ba1 Se4 Ba1 6_657 . 162.24(2) ?
data_III
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Barium diytterbium tetraselenide
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(Se2 Yb), Ba'
_chemical_formula_sum     'Ba Se4 Yb2'
_chemical_formula_iupac     'Ba Yb2 Se4'
_chemical_formula_weight     799.26
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_space_group_name_Hall     '-P 2ac 2n'
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'
_cell_length_a     12.580(3)
_cell_length_b     4.1150(8)
_cell_length_c     14.860(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     769.2(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3836
_cell_measurement_theta_min     2.74
_cell_measurement_theta_max     28.13
_cell_measurement_temperature     100(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.172
_exptl_crystal_size_mid     0.021
_exptl_crystal_size_min     0.021
_exptl_crystal_density_diffrn     6.901
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1328
_exptl_absorpt_coefficient_mu     47.991
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details
;
face indexed (SADABS; Sheldrick, 2008b)
;
_exptl_absorpt_correction_T_min     0.1132
_exptl_absorpt_correction_T_max     0.4291
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8818
_diffrn_reflns_av_R_equivalents     0.0335
_diffrn_reflns_av_sigmaI/netI     0.0194
_diffrn_reflns_theta_min     2.12
_diffrn_reflns_theta_max     28.68
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.937
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -5
_diffrn_reflns_limit_k_max     5
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_refine_special_details
;
Refinement of F\^2\^ against ALL reflections. The weighted
R-factor wR and goodness of fit S are based on
F\^2\^, conventional R-factors R are based on F,
with F set to zero for negative F\^2\^. The threshold expression
of F\^2\^ > σ(F\^2\^) is used only for calculating
R-factors(gt) etc. and is not relevant to the choice of
reflections for refinement. R-factors based on F\^2\^ are
statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total     1056
_reflns_number_gt     1012
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0204
_refine_ls_R_factor_gt     0.0182
_refine_ls_wR_factor_gt     0.0411
_refine_ls_wR_factor_ref     0.0416
_refine_ls_goodness_of_fit_ref     1.219
_refine_ls_restrained_S_all     1.219
_refine_ls_number_reflns     1056
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     .
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)+(0.02Fo²)²]'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.346
_refine_diff_density_min     -1.895
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008a)'
_refine_ls_extinction_coef     0.00203(8)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Se' 'Se' -0.0929 2.2259
                         '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'
    'Yb' 'Yb' -0.3850 5.5486
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2006)'
_computing_cell_refinement     'APEX2 (Bruker, 2006)'
_computing_data_reduction     'SAINT (Bruker, 2006)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008a)'
_computing_molecular_graphics     'CrystalMaker (Palmer, 2008)'
_computing_publication_material     'SHELXTL or SHELXL97 (Sheldrick, 2008a)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Yb Yb1 0.07969(2) 0.2500 0.400853(19) 0.00455(9) Uani d S 1 . .
    Yb Yb2 0.56265(2) 0.2500 0.608532(19) 0.00469(9) Uani d S 1 . .
    Ba Ba1 0.24023(3) 0.2500 0.66531(3) 0.00510(11) Uani d S 1 . .
    Se Se1 0.08588(6) 0.2500 0.07627(5) 0.00704(16) Uani d S 1 . .
    Se Se2 0.29399(6) 0.2500 0.33990(4) 0.00513(15) Uani d S 1 . .
    Se Se3 0.37491(5) 0.2500 0.02522(4) 0.00620(15) Uani d S 1 . .
    Se Se4 0.47533(6) 0.2500 0.78319(4) 0.00529(15) Uani d S 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Yb1 Se4 2_554 2.7874(6) ?
    Yb1 Se4 2_564 2.7874(6) ?
    Yb1 Se3 6_556 2.8005(9) ?
    Yb1 Se3 2_565 2.8240(6) ?
    Yb1 Se3 2 2.8240(6) ?
    Yb1 Se2 . 2.8438(9) ?
    Yb2 Se1 6_656 2.7617(9) ?
    Yb2 Se4 . 2.8183(9) ?
    Yb2 Se1 2 2.8203(6) ?
    Yb2 Se1 2_565 2.8203(6) ?
    Yb2 Se2 5_666 2.8413(6) ?
    Yb2 Se2 5_656 2.8413(6) ?
    Ba1 Se3 2 3.2657(7) ?
    Ba1 Se3 2_565 3.2657(7) ?
    Ba1 Se1 2_565 3.2816(7) ?
    Ba1 Se1 2 3.2816(7) ?
    Ba1 Se2 2_565 3.3391(8) ?
    Ba1 Se2 2 3.3391(8) ?
    Ba1 Se4 6_557 3.4190(10) ?
    Ba1 Se4 . 3.4374(10) ?
    Se1 Yb2 6_556 2.7618(9) ?
    Se1 Yb2 2_554 2.8204(6) ?
    Se1 Yb2 2_564 2.8204(6) ?
    Se1 Ba1 2_564 3.2816(7) ?
    Se1 Ba1 2_554 3.2816(8) ?
    Se2 Yb2 5_666 2.8412(6) ?
    Se2 Yb2 5_656 2.8412(6) ?
    Se2 Ba1 2_554 3.3391(8) ?
    Se2 Ba1 2_564 3.3391(8) ?
    Se3 Yb1 6_656 2.8005(9) ?
    Se3 Yb1 2_554 2.8240(6) ?
    Se3 Yb1 2_564 2.8240(6) ?
    Se3 Ba1 2_564 3.2657(7) ?
    Se3 Ba1 2_554 3.2657(7) ?
    Se4 Yb1 2_565 2.7874(6) ?
    Se4 Yb1 2 2.7874(6) ?
    Se4 Ba1 6_657 3.4190(10) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Se4 Yb1 Se4 2_554 2_564 95.15(3) ?
    Se4 Yb1 Se3 2_554 6_556 91.01(2) ?
    Se4 Yb1 Se3 2_564 6_556 91.01(2) ?
    Se4 Yb1 Se3 2_554 2_565 176.88(2) ?
    Se4 Yb1 Se3 2_564 2_565 85.58(2) ?
    Se3 Yb1 Se3 6_556 2_565 85.94(2) ?
    Se4 Yb1 Se3 2_554 2 85.58(2) ?
    Se4 Yb1 Se3 2_564 2 176.88(2) ?
    Se3 Yb1 Se3 6_556 2 85.94(2) ?
    Se3 Yb1 Se3 2_565 2 93.53(3) ?
    Se4 Yb1 Se2 2_554 . 92.04(2) ?
    Se4 Yb1 Se2 2_564 . 92.04(2) ?
    Se3 Yb1 Se2 6_556 . 175.48(2) ?
    Se3 Yb1 Se2 2_565 . 90.961(19) ?
    Se3 Yb1 Se2 2 . 90.961(19) ?
    Se4 Yb1 Yb1 2_554 1_545 42.428(13) ?
    Se4 Yb1 Yb1 2_564 1_545 137.573(13) ?
    Se3 Yb1 Yb1 6_556 1_545 90.0 ?
    Se3 Yb1 Yb1 2_565 1_545 136.767(13) ?
    Se3 Yb1 Yb1 2 1_545 43.232(13) ?
    Se2 Yb1 Yb1 . 1_545 90.0 ?
    Se4 Yb1 Yb1 2_554 1_565 137.574(13) ?
    Se4 Yb1 Yb1 2_564 1_565 42.428(13) ?
    Se3 Yb1 Yb1 6_556 1_565 90.0 ?
    Se3 Yb1 Yb1 2_565 1_565 43.232(13) ?
    Se3 Yb1 Yb1 2 1_565 136.767(13) ?
    Se2 Yb1 Yb1 . 1_565 90.0 ?
    Yb1 Yb1 Yb1 1_545 1_565 180.0 ?
    Se4 Yb1 Yb1 2_554 5_566 134.20(2) ?
    Se4 Yb1 Yb1 2_564 5_566 87.656(19) ?
    Se3 Yb1 Yb1 6_556 5_566 43.195(11) ?
    Se3 Yb1 Yb1 2_565 5_566 42.749(17) ?
    Se3 Yb1 Yb1 2 5_566 89.67(2) ?
    Se2 Yb1 Yb1 . 5_566 133.621(14) ?
    Yb1 Yb1 Yb1 1_545 5_566 119.997(7) ?
    Yb1 Yb1 Yb1 1_565 5_566 60.003(7) ?
    Se4 Yb1 Yb1 2_554 5_556 87.656(19) ?
    Se4 Yb1 Yb1 2_564 5_556 134.20(2) ?
    Se3 Yb1 Yb1 6_556 5_556 43.195(11) ?
    Se3 Yb1 Yb1 2_565 5_556 89.67(2) ?
    Se3 Yb1 Yb1 2 5_556 42.749(17) ?
    Se2 Yb1 Yb1 . 5_556 133.621(14) ?
    Yb1 Yb1 Yb1 1_545 5_556 60.003(7) ?
    Yb1 Yb1 Yb1 1_565 5_556 119.997(7) ?
    Yb1 Yb1 Yb1 5_566 5_556 59.995(15) ?
    Se4 Yb1 Ba1 2_554 . 132.178(13) ?
    Se4 Yb1 Ba1 2_564 . 132.178(13) ?
    Se3 Yb1 Ba1 6_556 . 94.10(2) ?
    Se3 Yb1 Ba1 2_565 . 47.585(13) ?
    Se3 Yb1 Ba1 2 . 47.585(13) ?
    Se2 Yb1 Ba1 . . 81.374(19) ?
    Yb1 Yb1 Ba1 1_545 . 90.0 ?
    Yb1 Yb1 Ba1 1_565 . 90.0 ?
    Yb1 Yb1 Ba1 5_566 . 65.534(15) ?
    Yb1 Yb1 Ba1 5_556 . 65.534(15) ?
    Se1 Yb2 Se4 6_656 . 163.14(2) ?
    Se1 Yb2 Se1 6_656 2 84.32(2) ?
    Se4 Yb2 Se1 . 2 84.17(2) ?
    Se1 Yb2 Se1 6_656 2_565 84.32(2) ?
    Se4 Yb2 Se1 . 2_565 84.17(2) ?
    Se1 Yb2 Se1 2 2_565 93.69(3) ?
    Se1 Yb2 Se2 6_656 5_666 101.594(19) ?
    Se4 Yb2 Se2 . 5_666 89.94(2) ?
    Se1 Yb2 Se2 2 5_666 174.06(2) ?
    Se1 Yb2 Se2 2_565 5_666 86.45(2) ?
    Se1 Yb2 Se2 6_656 5_656 101.594(19) ?
    Se4 Yb2 Se2 . 5_656 89.944(19) ?
    Se1 Yb2 Se2 2 5_656 86.45(2) ?
    Se1 Yb2 Se2 2_565 5_656 174.06(2) ?
    Se2 Yb2 Se2 5_666 5_656 92.79(3) ?
    Se1 Yb2 Ba1 6_656 6_657 140.31(2) ?
    Se4 Yb2 Ba1 . 6_657 56.55(2) ?
    Se1 Yb2 Ba1 2 6_657 120.551(16) ?
    Se1 Yb2 Ba1 2_565 6_657 120.551(16) ?
    Se2 Yb2 Ba1 5_666 6_657 54.833(14) ?
    Se2 Yb2 Ba1 5_656 6_657 54.833(14) ?
    Se1 Yb2 Yb2 6_656 1_565 90.0 ?
    Se4 Yb2 Yb2 . 1_565 90.0 ?
    Se1 Yb2 Yb2 2 1_565 136.847(13) ?
    Se1 Yb2 Yb2 2_565 1_565 43.155(14) ?
    Se2 Yb2 Yb2 5_666 1_565 43.602(13) ?
    Se2 Yb2 Yb2 5_656 1_565 136.396(13) ?
    Ba1 Yb2 Yb2 6_657 1_565 90.0 ?
    Se1 Yb2 Yb2 6_656 1_545 90.0 ?
    Se4 Yb2 Yb2 . 1_545 90.0 ?
    Se1 Yb2 Yb2 2 1_545 43.155(14) ?
    Se1 Yb2 Yb2 2_565 1_545 136.847(13) ?
    Se2 Yb2 Yb2 5_666 1_545 136.396(13) ?
    Se2 Yb2 Yb2 5_656 1_545 43.602(13) ?
    Ba1 Yb2 Yb2 6_657 1_545 90.0 ?
    Yb2 Yb2 Yb2 1_565 1_545 180.0 ?
    Se1 Yb2 Yb2 6_656 5_656 42.707(14) ?
    Se4 Yb2 Yb2 . 5_656 124.710(19) ?
    Se1 Yb2 Yb2 2 5_656 41.617(16) ?
    Se1 Yb2 Yb2 2_565 5_656 88.732(19) ?
    Se2 Yb2 Yb2 5_666 5_656 144.299(18) ?
    Se2 Yb2 Yb2 5_656 5_656 95.276(16) ?
    Ba1 Yb2 Yb2 6_657 5_656 149.323(8) ?
    Yb2 Yb2 Yb2 1_565 5_656 119.818(7) ?
    Yb2 Yb2 Yb2 1_545 5_656 60.184(7) ?
    Se1 Yb2 Yb2 6_656 5_666 42.707(14) ?
    Se4 Yb2 Yb2 . 5_666 124.710(19) ?
    Se1 Yb2 Yb2 2 5_666 88.732(19) ?
    Se1 Yb2 Yb2 2_565 5_666 41.617(16) ?
    Se2 Yb2 Yb2 5_666 5_666 95.276(16) ?
    Se2 Yb2 Yb2 5_656 5_666 144.299(18) ?
    Ba1 Yb2 Yb2 6_657 5_666 149.323(8) ?
    Yb2 Yb2 Yb2 1_565 5_666 60.184(7) ?
    Yb2 Yb2 Yb2 1_545 5_666 119.818(7) ?
    Yb2 Yb2 Yb2 5_656 5_666 59.634(15) ?
    Se1 Yb2 Ba1 6_656 . 107.827(18) ?
    Se4 Yb2 Ba1 . . 55.310(16) ?
    Se1 Yb2 Ba1 2 . 52.121(15) ?
    Se1 Yb2 Ba1 2_565 . 52.121(15) ?
    Se2 Yb2 Ba1 5_666 . 124.507(16) ?
    Se2 Yb2 Ba1 5_656 . 124.507(16) ?
    Ba1 Yb2 Ba1 6_657 . 111.860(13) ?
    Yb2 Yb2 Ba1 1_565 . 90.0 ?
    Yb2 Yb2 Ba1 1_545 . 90.0 ?
    Yb2 Yb2 Ba1 5_656 . 77.633(13) ?
    Yb2 Yb2 Ba1 5_666 . 77.633(13) ?
    Se3 Ba1 Se3 2 2_565 78.10(2) ?
    Se3 Ba1 Se1 2 2_565 115.70(2) ?
    Se3 Ba1 Se1 2_565 2_565 69.12(2) ?
    Se3 Ba1 Se1 2 2 69.12(2) ?
    Se3 Ba1 Se1 2_565 2 115.70(2) ?
    Se1 Ba1 Se1 2_565 2 77.65(2) ?
    Se3 Ba1 Se2 2 2_565 145.72(2) ?
    Se3 Ba1 Se2 2_565 2_565 92.861(19) ?
    Se1 Ba1 Se2 2_565 2_565 90.737(18) ?
    Se1 Ba1 Se2 2 2_565 141.77(2) ?
    Se3 Ba1 Se2 2 2 92.861(19) ?
    Se3 Ba1 Se2 2_565 2 145.72(2) ?
    Se1 Ba1 Se2 2_565 2 141.77(2) ?
    Se1 Ba1 Se2 2 2 90.737(18) ?
    Se2 Ba1 Se2 2_565 2 76.08(2) ?
    Se3 Ba1 Se4 2 6_557 73.166(18) ?
    Se3 Ba1 Se4 2_565 6_557 73.166(18) ?
    Se1 Ba1 Se4 2_565 6_557 137.724(13) ?
    Se1 Ba1 Se4 2 6_557 137.724(14) ?
    Se2 Ba1 Se4 2_565 6_557 72.571(16) ?
    Se2 Ba1 Se4 2 6_557 72.571(16) ?
    Se3 Ba1 Se4 2 . 134.948(14) ?
    Se3 Ba1 Se4 2_565 . 134.948(14) ?
    Se1 Ba1 Se4 2_565 . 68.40(2) ?
    Se1 Ba1 Se4 2 . 68.40(2) ?
    Se2 Ba1 Se4 2_565 . 73.438(19) ?
    Se2 Ba1 Se4 2 . 73.438(19) ?
    Se4 Ba1 Se4 6_557 . 136.430(17) ?
    Se3 Ba1 Yb2 2 6_557 106.580(19) ?
    Se3 Ba1 Yb2 2_565 6_557 106.580(19) ?
    Se1 Ba1 Yb2 2_565 6_557 134.813(13) ?
    Se1 Ba1 Yb2 2 6_557 134.813(13) ?
    Se2 Ba1 Yb2 2_565 6_557 44.076(13) ?
    Se2 Ba1 Yb2 2 6_557 44.076(13) ?
    Se4 Ba1 Yb2 6_557 6_557 43.454(13) ?
    Se4 Ba1 Yb2 . 6_557 92.98(2) ?
    Se3 Ba1 Ba1 2 1_565 129.052(11) ?
    Se3 Ba1 Ba1 2_565 1_565 50.948(11) ?
    Se1 Ba1 Ba1 2_565 1_565 51.173(11) ?
    Se1 Ba1 Ba1 2 1_565 128.827(11) ?
    Se2 Ba1 Ba1 2_565 1_565 51.962(11) ?
    Se2 Ba1 Ba1 2 1_565 128.038(11) ?
    Se4 Ba1 Ba1 6_557 1_565 90.0 ?
    Se4 Ba1 Ba1 . 1_565 90.0 ?
    Yb2 Ba1 Ba1 6_557 1_565 90.0 ?
    Se3 Ba1 Ba1 2 1_545 50.948(11) ?
    Se3 Ba1 Ba1 2_565 1_545 129.052(11) ?
    Se1 Ba1 Ba1 2_565 1_545 128.827(11) ?
    Se1 Ba1 Ba1 2 1_545 51.173(11) ?
    Se2 Ba1 Ba1 2_565 1_545 128.038(11) ?
    Se2 Ba1 Ba1 2 1_545 51.962(11) ?
    Se4 Ba1 Ba1 6_557 1_545 90.0 ?
    Se4 Ba1 Ba1 . 1_545 90.0 ?
    Yb2 Ba1 Ba1 6_557 1_545 90.0 ?
    Ba1 Ba1 Ba1 1_565 1_545 180.00(2) ?
    Se3 Ba1 Yb2 2 . 107.722(17) ?
    Se3 Ba1 Yb2 2_565 . 107.722(17) ?
    Se1 Ba1 Yb2 2_565 . 42.716(12) ?
    Se1 Ba1 Yb2 2 . 42.716(12) ?
    Se2 Ba1 Yb2 2_565 . 106.525(15) ?
    Se2 Ba1 Yb2 2 . 106.525(15) ?
    Se4 Ba1 Yb2 6_557 . 178.818(16) ?
    Se4 Ba1 Yb2 . . 42.389(16) ?
    Yb2 Ba1 Yb2 6_557 . 135.364(12) ?
    Ba1 Ba1 Yb2 1_565 . 90.0 ?
    Ba1 Ba1 Yb2 1_545 . 90.0 ?
    Yb2 Se1 Yb2 6_556 2_554 95.68(2) ?
    Yb2 Se1 Yb2 6_556 2_564 95.68(2) ?
    Yb2 Se1 Yb2 2_554 2_564 93.69(3) ?
    Yb2 Se1 Ba1 6_556 2_564 118.13(2) ?
    Yb2 Se1 Ba1 2_554 2_564 146.15(3) ?
    Yb2 Se1 Ba1 2_564 2_564 85.164(18) ?
    Yb2 Se1 Ba1 6_556 2_554 118.13(2) ?
    Yb2 Se1 Ba1 2_554 2_554 85.164(18) ?
    Yb2 Se1 Ba1 2_564 2_554 146.15(3) ?
    Ba1 Se1 Ba1 2_564 2_554 77.65(2) ?
    Yb2 Se2 Yb2 5_666 5_656 92.80(3) ?
    Yb2 Se2 Yb1 5_666 . 121.050(19) ?
    Yb2 Se2 Yb1 5_656 . 121.050(19) ?
    Yb2 Se2 Ba1 5_666 2_554 137.52(3) ?
    Yb2 Se2 Ba1 5_656 2_554 81.091(15) ?
    Yb1 Se2 Ba1 . 2_554 97.20(2) ?
    Yb2 Se2 Ba1 5_666 2_564 81.091(15) ?
    Yb2 Se2 Ba1 5_656 2_564 137.52(3) ?
    Yb1 Se2 Ba1 . 2_564 97.20(2) ?
    Ba1 Se2 Ba1 2_554 2_564 76.08(2) ?
    Yb1 Se3 Yb1 6_656 2_554 94.05(2) ?
    Yb1 Se3 Yb1 6_656 2_564 94.05(2) ?
    Yb1 Se3 Yb1 2_554 2_564 93.54(3) ?
    Yb1 Se3 Ba1 6_656 2_564 99.09(2) ?
    Yb1 Se3 Ba1 2_554 2_564 164.99(3) ?
    Yb1 Se3 Ba1 2_564 2_564 92.741(16) ?
    Yb1 Se3 Ba1 6_656 2_554 99.09(2) ?
    Yb1 Se3 Ba1 2_554 2_554 92.741(16) ?
    Yb1 Se3 Ba1 2_564 2_554 164.99(3) ?
    Ba1 Se3 Ba1 2_564 2_554 78.10(2) ?
    Yb1 Se4 Yb1 2_565 2 95.15(3) ?
    Yb1 Se4 Yb2 2_565 . 132.413(13) ?
    Yb1 Se4 Yb2 2 . 132.413(13) ?
    Yb1 Se4 Ba1 2_565 6_657 95.835(19) ?
    Yb1 Se4 Ba1 2 6_657 95.835(19) ?
    Yb2 Se4 Ba1 . 6_657 80.00(2) ?
    Yb1 Se4 Ba1 2_565 . 96.08(2) ?
    Yb1 Se4 Ba1 2 . 96.08(2) ?
    Yb2 Se4 Ba1 . . 82.30(2) ?
    Ba1 Se4 Ba1 6_657 . 162.30(2) ?
data_global
_journal_date_recd_electronic     2009-07-09
_journal_date_accepted     2009-07-31
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2009
_journal_volume     65
_journal_issue      9
_journal_page_first     i60
_journal_page_last     i62
_journal_paper_category     FI
_journal_coeditor_code     SQ3208
_publ_contact_author_name     'James A. Ibers'
_publ_contact_author_address
;
Department of Chemistry
Northwestern University
2145 Sheridan Road
Evanston, IL 60208-3113, USA
;
_publ_contact_author_email     'ibers@chem.northwestern.edu'
_publ_contact_author_fax     '+1 847 491 2976'
_publ_contact_author_phone     '+1 847 491 5449'
_publ_section_title
;
BaLn₂Se₄ (Ln = Er, Tm and Yb)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Bugaris, Daniel E.' .
;
Department of Chemistry
Northwestern University
2145 Sheridan Road
Evanston, IL 60208-3113, USA
;
    'Ibers, James A.' .
;
Department of Chemistry
Northwestern University
2145 Sheridan Road
Evanston, IL 60208-3113, USA
;
_publ_section_synopsis
;
The title compounds crystallize in the space group Pnma of the
orthorhombic system in the CaFe₂O₄ structure type. They exhibit a
three-dimensional channel structure of LnSe₆ octahedra, with Ba
atoms occupying the channels.
;
