#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:53:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179398 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/95/4329522.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_4329522
loop_
_publ_author_name
'Wenlong Yin'
'Kai Feng'
'Wendong Wang'
'Youguo Shi'
'Wenyu Hao'
'Jiyong Yao'
'Yicheng Wu'
_publ_section_title
;
 Syntheses, Structures, Optical and Magnetic Properties of Ba2MLnSe5 (M =
 Ga, In; Ln= Y, Nd, Sm, Gd, Dy, Er)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6860
_journal_page_last               6867
_journal_paper_doi               10.1021/ic300604a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba2 Dy In Se5'
_chemical_formula_weight         946.80
_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
;
2012-03-19 # 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                   4.2529(9)
_cell_length_b                   18.726(4)
_cell_length_c                   13.258(3)
_cell_measurement_reflns_used    1489
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0342
_cell_measurement_theta_min      2.6633
_cell_volume                     1055.9(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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1970
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    33.672
_exptl_absorpt_correction_T_max  0.170
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.956
_exptl_crystal_description       chip
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.1950
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0530
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.396
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(19)
_refine_ls_extinction_coef       0.00155(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1271
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0251
_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)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1200
_reflns_number_total             1271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300604a_si_001_11.cif
_cod_data_source_block           Ba2InDySe5
_cod_original_cell_volume        1055.8(4)
_cod_database_code               4329522
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 0.13250(4) 0.31348(8) 0.00581(19) Uani 1 2 d S
Ba2 Ba 0.0000 0.11690(4) 0.68174(8) 0.00576(19) Uani 1 2 d S
In In 0.0000 0.44785(5) 0.43714(10) 0.0069(2) Uani 1 2 d S
Dy Dy 0.0000 0.21094(3) 0.01776(6) 0.00673(16) Uani 1 2 d S
Se1 Se 0.0000 0.35706(7) 0.00035(14) 0.0064(3) Uani 1 2 d S
Se2 Se 0.0000 0.29102(7) 0.65799(13) 0.0058(3) Uani 1 2 d S
Se3 Se 0.0000 0.31302(7) 0.36883(13) 0.0058(3) Uani 1 2 d S
Se4 Se 0.0000 0.50493(6) 0.26606(13) 0.0059(3) Uani 1 2 d S
Se5 Se 0.0000 0.04999(8) 0.05037(13) 0.0060(3) 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
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
Dy Dy -0.1892 4.4098 '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
Se4 Ba1 Se4 81.45(4) 5_445 5_545
Se4 Ba1 Se1 127.89(4) 5_445 6
Se4 Ba1 Se1 76.45(4) 5_545 6
Se4 Ba1 Se1 76.45(4) 5_445 6_455
Se4 Ba1 Se1 127.89(4) 5_545 6_455
Se1 Ba1 Se1 81.10(5) 6 6_455
Se4 Ba1 Se2 77.09(3) 5_445 6_454
Se4 Ba1 Se2 128.31(5) 5_545 6_454
Se1 Ba1 Se2 150.32(4) 6 6_454
Se1 Ba1 Se2 91.63(4) 6_455 6_454
Se4 Ba1 Se2 128.31(5) 5_445 6_554
Se4 Ba1 Se2 77.09(3) 5_545 6_554
Se1 Ba1 Se2 91.63(4) 6 6_554
Se1 Ba1 Se2 150.32(4) 6_455 6_554
Se2 Ba1 Se2 80.54(4) 6_454 6_554
Se4 Ba1 Se3 139.213(18) 5_445 .
Se4 Ba1 Se3 139.213(18) 5_545 .
Se1 Ba1 Se3 77.34(3) 6 .
Se1 Ba1 Se3 77.34(3) 6_455 .
Se2 Ba1 Se3 72.99(4) 6_454 .
Se2 Ba1 Se3 72.99(4) 6_554 .
Se4 Ba1 Se5 61.76(4) 5_445 .
Se4 Ba1 Se5 61.76(4) 5_545 .
Se1 Ba1 Se5 135.79(3) 6 .
Se1 Ba1 Se5 135.79(3) 6_455 .
Se2 Ba1 Se5 66.63(4) 6_454 .
Se2 Ba1 Se5 66.63(4) 6_554 .
Se3 Ba1 Se5 126.14(5) . .
Se4 Ba1 Dy 94.39(4) 5_445 .
Se4 Ba1 Dy 94.39(4) 5_545 .
Se1 Ba1 Dy 133.50(3) 6 .
Se1 Ba1 Dy 133.50(3) 6_455 .
Se2 Ba1 Dy 42.31(3) 6_454 .
Se2 Ba1 Dy 42.31(3) 6_554 .
Se3 Ba1 Dy 81.71(4) . .
Se5 Ba1 Dy 44.43(3) . .
Se4 Ba1 Ba1 130.723(18) 5_445 1_655
Se4 Ba1 Ba1 49.276(18) 5_545 1_655
Se1 Ba1 Ba1 49.45(3) 6 1_655
Se1 Ba1 Ba1 130.55(3) 6_455 1_655
Se2 Ba1 Ba1 130.27(2) 6_454 1_655
Se2 Ba1 Ba1 49.73(2) 6_554 1_655
Se3 Ba1 Ba1 90.0 . 1_655
Se5 Ba1 Ba1 90.0 . 1_655
Dy Ba1 Ba1 90.0 . 1_655
Se4 Ba1 Ba1 49.276(18) 5_445 1_455
Se4 Ba1 Ba1 130.723(18) 5_545 1_455
Se1 Ba1 Ba1 130.55(3) 6 1_455
Se1 Ba1 Ba1 49.45(3) 6_455 1_455
Se2 Ba1 Ba1 49.73(2) 6_454 1_455
Se2 Ba1 Ba1 130.27(2) 6_554 1_455
Se3 Ba1 Ba1 90.0 . 1_455
Se5 Ba1 Ba1 90.0 . 1_455
Dy Ba1 Ba1 90.0 . 1_455
Ba1 Ba1 Ba1 179.998(1) 1_655 1_455
Se1 Ba2 Se1 81.82(5) 6_455 6
Se1 Ba2 Se2 77.25(3) 6_455 .
Se1 Ba2 Se2 77.25(3) 6 .
Se1 Ba2 Se4 86.16(3) 6_455 6_455
Se1 Ba2 Se4 140.69(4) 6 6_455
Se2 Ba2 Se4 135.88(3) . 6_455
Se1 Ba2 Se4 140.69(4) 6_455 6
Se1 Ba2 Se4 86.16(3) 6 6
Se2 Ba2 Se4 135.88(3) . 6
Se4 Ba2 Se4 79.86(4) 6_455 6
Se1 Ba2 Se3 149.46(4) 6_455 6
Se1 Ba2 Se3 94.03(3) 6 6
Se2 Ba2 Se3 72.35(4) . 6
Se4 Ba2 Se3 113.99(5) 6_455 6
Se4 Ba2 Se3 68.37(3) 6 6
Se1 Ba2 Se3 94.03(3) 6_455 6_455
Se1 Ba2 Se3 149.46(4) 6 6_455
Se2 Ba2 Se3 72.35(4) . 6_455
Se4 Ba2 Se3 68.37(3) 6_455 6_455
Se4 Ba2 Se3 113.99(5) 6 6_455
Se3 Ba2 Se3 74.31(4) 6 6_455
Se1 Ba2 Se5 76.74(4) 6_455 2
Se1 Ba2 Se5 76.74(4) 6 2
Se2 Ba2 Se5 145.35(5) . 2
Se4 Ba2 Se5 64.07(4) 6_455 2
Se4 Ba2 Se5 64.07(4) 6 2
Se3 Ba2 Se5 131.95(3) 6 2
Se3 Ba2 Se5 131.95(3) 6_455 2
Se1 Ba2 Ba2 130.91(2) 6_455 1_655
Se1 Ba2 Ba2 49.09(3) 6 1_655
Se2 Ba2 Ba2 90.0 . 1_655
Se4 Ba2 Ba2 129.929(18) 6_455 1_655
Se4 Ba2 Ba2 50.070(18) 6 1_655
Se3 Ba2 Ba2 52.85(2) 6 1_655
Se3 Ba2 Ba2 127.15(2) 6_455 1_655
Se5 Ba2 Ba2 90.0 2 1_655
Se1 Ba2 Ba2 49.09(3) 6_455 1_455
Se1 Ba2 Ba2 130.91(2) 6 1_455
Se2 Ba2 Ba2 90.0 . 1_455
Se4 Ba2 Ba2 50.070(18) 6_455 1_455
Se4 Ba2 Ba2 129.929(19) 6 1_455
Se3 Ba2 Ba2 127.15(2) 6 1_455
Se3 Ba2 Ba2 52.85(2) 6_455 1_455
Se5 Ba2 Ba2 90.0 2 1_455
Ba2 Ba2 Ba2 180.0 1_655 1_455
Se4 In Se5 121.00(4) . 6
Se4 In Se5 121.00(4) . 6_455
Se5 In Se5 109.54(8) 6 6_455
Se4 In Se3 95.50(6) . .
Se5 In Se3 102.08(5) 6 .
Se5 In Se3 102.08(5) 6_455 .
Se1 Dy Se2 93.92(4) . 6_554
Se1 Dy Se2 93.92(4) . 6_454
Se2 Dy Se2 97.66(6) 6_554 6_454
Se1 Dy Se3 95.49(4) . 6_454
Se2 Dy Se3 170.31(4) 6_554 6_454
Se2 Dy Se3 84.00(4) 6_454 6_454
Se1 Dy Se3 95.49(4) . 6_554
Se2 Dy Se3 84.00(4) 6_554 6_554
Se2 Dy Se3 170.31(4) 6_454 6_554
Se3 Dy Se3 92.81(5) 6_454 6_554
Se1 Dy Se5 176.66(6) . .
Se2 Dy Se5 83.90(4) 6_554 .
Se2 Dy Se5 83.90(4) 6_454 .
Se3 Dy Se5 86.80(4) 6_454 .
Se3 Dy Se5 86.80(4) 6_554 .
Se1 Dy Ba1 115.36(5) . .
Se2 Dy Ba1 51.62(3) 6_554 .
Se2 Dy Ba1 51.62(3) 6_454 .
Se3 Dy Ba1 125.17(3) 6_454 .
Se3 Dy Ba1 125.17(3) 6_554 .
Se5 Dy Ba1 61.30(4) . .
Dy Se1 Ba2 95.01(4) . 6_554
Dy Se1 Ba2 95.01(4) . 6_454
Ba2 Se1 Ba2 81.82(5) 6_554 6_454
Dy Se1 Ba1 97.08(4) . 6_454
Ba2 Se1 Ba1 167.90(4) 6_554 6_454
Ba2 Se1 Ba1 97.25(2) 6_454 6_454
Dy Se1 Ba1 97.08(4) . 6_554
Ba2 Se1 Ba1 97.25(2) 6_554 6_554
Ba2 Se1 Ba1 167.90(4) 6_454 6_554
Ba1 Se1 Ba1 81.10(5) 6_454 6_554
Dy Se2 Dy 97.67(6) 6_455 6
Dy Se2 Ba2 92.88(4) 6_455 .
Dy Se2 Ba2 92.88(4) 6 .
Dy Se2 Ba1 154.78(5) 6_455 6
Dy Se2 Ba1 86.07(3) 6 6
Ba2 Se2 Ba1 111.91(4) . 6
Dy Se2 Ba1 86.07(3) 6_455 6_455
Dy Se2 Ba1 154.78(5) 6 6_455
Ba2 Se2 Ba1 111.91(4) . 6_455
Ba1 Se2 Ba1 80.54(4) 6 6_455
In Se3 Dy 85.23(4) . 6
In Se3 Dy 85.23(4) . 6_455
Dy Se3 Dy 92.81(6) 6 6_455
In Se3 Ba1 172.52(7) . .
Dy Se3 Ba1 89.62(3) 6 .
Dy Se3 Ba1 89.62(3) 6_455 .
In Se3 Ba2 83.51(4) . 6_454
Dy Se3 Ba2 165.48(4) 6 6_454
Dy Se3 Ba2 95.35(2) 6_455 6_454
Ba1 Se3 Ba2 102.40(4) . 6_454
In Se3 Ba2 83.51(4) . 6_554
Dy Se3 Ba2 95.35(2) 6 6_554
Dy Se3 Ba2 165.48(4) 6_455 6_554
Ba1 Se3 Ba2 102.40(4) . 6_554
Ba2 Se3 Ba2 74.31(4) 6_454 6_554
In Se4 Ba1 97.93(5) . 5
In Se4 Ba1 97.93(5) . 5_455
Ba1 Se4 Ba1 81.45(4) 5 5_455
In Se4 Ba2 90.67(4) . 6_454
Ba1 Se4 Ba2 171.31(6) 5 6_454
Ba1 Se4 Ba2 98.68(2) 5_455 6_454
In Se4 Ba2 90.67(4) . 6_554
Ba1 Se4 Ba2 98.68(2) 5 6_554
Ba1 Se4 Ba2 171.31(6) 5_455 6_554
Ba2 Se4 Ba2 79.86(4) 6_454 6_554
In Se5 In 109.54(8) 6_454 6_554
In Se5 Dy 84.42(5) 6_454 .
In Se5 Dy 84.42(5) 6_554 .
In Se5 Ba2 107.11(5) 6_454 2_554
In Se5 Ba2 107.11(5) 6_554 2_554
Dy Se5 Ba2 159.03(6) . 2_554
In Se5 Ba1 121.40(4) 6_454 .
In Se5 Ba1 121.40(4) 6_554 .
Dy Se5 Ba1 74.27(4) . .
Ba2 Se5 Ba1 84.76(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 Se4 3.2594(12) 5_445
Ba1 Se4 3.2594(12) 5_545
Ba1 Se1 3.2708(17) 6
Ba1 Se1 3.2708(17) 6_455
Ba1 Se2 3.2897(15) 6_454
Ba1 Se2 3.2897(15) 6_554
Ba1 Se3 3.4593(16) .
Ba1 Se5 3.815(2) .
Ba1 Dy 4.1867(16) .
Ba1 Ba1 4.2529(9) 1_655
Ba1 Ba1 4.2529(9) 1_455
Ba2 Se1 3.2470(16) 6_455
Ba2 Se1 3.2470(16) 6
Ba2 Se2 3.2758(16) .
Ba2 Se4 3.3130(12) 6_455
Ba2 Se4 3.3130(12) 6
Ba2 Se3 3.5209(16) 6
Ba2 Se3 3.5209(16) 6_455
Ba2 Se5 3.5779(18) 2
Ba2 Ba2 4.2529(9) 1_655
Ba2 Ba2 4.2529(9) 1_455
In Se4 2.507(2) .
In Se5 2.6032(13) 6
In Se5 2.6032(13) 6_455
In Se3 2.6823(18) .
Dy Se1 2.7459(15) .
Dy Se2 2.8248(13) 6_554
Dy Se2 2.8248(13) 6_454
Dy Se3 2.9362(13) 6_454
Dy Se3 2.9362(14) 6_554
Dy Se5 3.0448(17) .
Se1 Ba2 3.2470(16) 6_554
Se1 Ba2 3.2470(16) 6_454
Se1 Ba1 3.2708(17) 6_454
Se1 Ba1 3.2708(17) 6_554
Se2 Dy 2.8248(13) 6_455
Se2 Dy 2.8248(13) 6
Se2 Ba1 3.2898(15) 6
Se2 Ba1 3.2898(15) 6_455
Se3 Dy 2.9363(14) 6
Se3 Dy 2.9363(13) 6_455
Se3 Ba2 3.5209(16) 6_454
Se3 Ba2 3.5209(16) 6_554
Se4 Ba1 3.2593(12) 5
Se4 Ba1 3.2593(12) 5_455
Se4 Ba2 3.3130(12) 6_454
Se4 Ba2 3.3130(12) 6_554
Se5 In 2.6032(13) 6_454
Se5 In 2.6032(13) 6_554
Se5 Ba2 3.5778(18) 2_554
