#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:53:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179398 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/95/4329516.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_4329516
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 Ga Se5'
_chemical_formula_weight         901.70
_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
;
2012-03-19 # Formatted by publCIF
;
_cell_angle_alpha                103.53(3)
_cell_angle_beta                 103.07(3)
_cell_angle_gamma                107.43(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2772(15)
_cell_length_b                   8.6543(17)
_cell_length_c                   9.3792(19)
_cell_measurement_reflns_used    2174
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.9950
_cell_measurement_theta_min      2.3569
_cell_volume                     519.2(3)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6669
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    34.607
_exptl_absorpt_correction_T_max  0.068
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.767
_exptl_crystal_description       chunk
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.1820
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0770
_refine_diff_density_max         3.234
_refine_diff_density_min         -3.982
_refine_diff_density_rms         0.597
_refine_ls_extinction_coef       0.00211(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.0935
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                2522
_reflns_number_total             3233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300604a_si_001_05.cif
_cod_data_source_block           Ba2GaDySe5
_cod_original_cell_volume        519.26(26)
_cod_database_code               4329516
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 0.36692(8) 0.02243(6) 0.71126(6) 0.00545(13) Uani 1 1 d
Ba2 Ba 0.65721(8) 0.48932(6) 0.29288(6) 0.00562(13) Uani 1 1 d
Dy Dy 0.00219(6) 0.26923(5) 0.00171(5) 0.00466(11) Uani 1 1 d
Ga Ga 0.19467(14) 0.12825(12) 0.31246(11) 0.0052(2) Uani 1 1 d
Se1 Se 0.01240(13) 0.31743(11) 0.31592(10) 0.00578(19) Uani 1 1 d
Se2 Se 0.01641(13) 0.84688(11) 0.31365(10) 0.00552(18) Uani 1 1 d
Se3 Se 0.28861(13) 0.09130(11) 0.07247(10) 0.00497(18) Uani 1 1 d
Se4 Se 0.29679(13) 0.58970(11) 0.05561(10) 0.00488(18) Uani 1 1 d
Se5 Se 0.51190(12) 0.25873(10) 0.50780(9) 0.00480(19) 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'
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'
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
Se5 Ba1 Se5 85.25(3) . 2_656
Se5 Ba1 Se1 140.25(3) . 2_556
Se5 Ba1 Se1 83.47(4) 2_656 2_556
Se5 Ba1 Se2 86.57(3) . 2_566
Se5 Ba1 Se2 137.26(4) 2_656 2_566
Se1 Ba1 Se2 76.58(3) 2_556 2_566
Se5 Ba1 Se4 69.98(3) . 2_666
Se5 Ba1 Se4 123.45(3) 2_656 2_666
Se1 Ba1 Se4 145.08(3) 2_556 2_666
Se2 Ba1 Se4 92.34(4) 2_566 2_666
Se5 Ba1 Se3 118.90(3) . 2_656
Se5 Ba1 Se3 69.02(3) 2_656 2_656
Se1 Ba1 Se3 92.06(4) 2_556 2_656
Se2 Ba1 Se3 147.73(3) 2_566 2_656
Se4 Ba1 Se3 79.79(4) 2_666 2_656
Se5 Ba1 Se3 135.79(3) . 1_556
Se5 Ba1 Se3 135.78(3) 2_656 1_556
Se1 Ba1 Se3 72.86(4) 2_556 1_556
Se2 Ba1 Se3 72.83(4) 2_566 1_556
Se4 Ba1 Se3 72.23(4) 2_666 1_556
Se3 Ba1 Se3 74.98(3) 2_656 1_556
Se5 Ba1 Se2 68.89(4) . 1_545
Se5 Ba1 Se2 68.68(4) 2_656 1_545
Se1 Ba1 Se2 71.49(4) 2_556 1_545
Se2 Ba1 Se2 69.24(4) 2_566 1_545
Se4 Ba1 Se2 135.57(4) 2_666 1_545
Se3 Ba1 Se2 135.94(3) 2_656 1_545
Se3 Ba1 Se2 132.55(3) 1_556 1_545
Se5 Ba1 Ga 87.50(3) . 2_656
Se5 Ba1 Ga 37.69(3) 2_656 2_656
Se1 Ba1 Ga 105.55(3) 2_556 2_656
Se2 Ba1 Ga 172.68(3) 2_566 2_656
Se4 Ba1 Ga 89.65(4) 2_666 2_656
Se3 Ba1 Ga 39.58(2) 2_656 2_656
Se3 Ba1 Ga 114.47(4) 1_556 2_656
Se2 Ba1 Ga 104.57(4) 1_545 2_656
Se5 Ba1 Ga 118.12(3) . 2_556
Se5 Ba1 Ga 114.58(4) 2_656 2_556
Se1 Ba1 Ga 38.33(3) 2_556 2_556
Se2 Ba1 Ga 38.33(2) 2_566 2_556
Se4 Ba1 Ga 121.97(4) 2_666 2_556
Se3 Ba1 Ga 122.96(3) 2_656 2_556
Se3 Ba1 Ga 65.99(4) 1_556 2_556
Se2 Ba1 Ga 66.59(4) 1_545 2_556
Ga Ba1 Ga 143.73(3) 2_656 2_556
Se5 Ba1 Ba2 48.60(2) . 2_666
Se5 Ba1 Ba2 133.57(2) 2_656 2_666
Se1 Ba1 Ba2 126.58(3) 2_556 2_666
Se2 Ba1 Ba2 50.01(3) 2_566 2_666
Se4 Ba1 Ba2 52.69(3) 2_666 2_666
Se3 Ba1 Ba2 132.46(4) 2_656 2_666
Se3 Ba1 Ba2 89.90(3) 1_556 2_666
Se2 Ba1 Ba2 87.00(4) 1_545 2_666
Ga Ba1 Ba2 127.32(3) 2_656 2_666
Ga Ba1 Ba2 88.32(4) 2_556 2_666
Se5 Ba1 Dy 83.72(3) . 1_656
Se5 Ba1 Dy 88.92(4) 2_656 1_656
Se1 Ba1 Dy 133.85(3) 2_556 1_656
Se2 Ba1 Dy 131.64(3) 2_566 1_656
Se4 Ba1 Dy 40.07(3) 2_666 1_656
Se3 Ba1 Dy 43.49(2) 2_656 1_656
Se3 Ba1 Dy 81.94(4) 1_556 1_656
Se2 Ba1 Dy 145.36(3) 1_545 1_656
Ga Ba1 Dy 51.70(3) 2_656 1_656
Ga Ba1 Dy 147.90(2) 2_556 1_656
Ba2 Ba1 Dy 90.47(4) 2_666 1_656
Se5 Ba2 Se5 81.74(3) 2_666 .
Se5 Ba2 Se4 135.16(3) 2_666 2_665
Se5 Ba2 Se4 135.73(3) . 2_665
Se5 Ba2 Se2 85.62(3) 2_666 1_655
Se5 Ba2 Se2 141.28(4) . 1_655
Se4 Ba2 Se2 75.96(5) 2_665 1_655
Se5 Ba2 Se1 143.97(3) 2_666 1_655
Se5 Ba2 Se1 82.54(3) . 1_655
Se4 Ba2 Se1 76.07(4) 2_665 1_655
Se2 Ba2 Se1 86.73(3) 1_655 1_655
Se5 Ba2 Se3 113.52(3) 2_666 .
Se5 Ba2 Se3 68.05(3) . .
Se4 Ba2 Se3 73.58(4) 2_665 .
Se2 Ba2 Se3 149.25(3) 1_655 .
Se1 Ba2 Se3 89.95(4) 1_655 .
Se5 Ba2 Se4 68.02(3) 2_666 .
Se5 Ba2 Se4 118.82(3) . .
Se4 Ba2 Se4 71.17(3) 2_665 .
Se2 Ba2 Se4 89.26(4) 1_655 .
Se1 Ba2 Se4 146.99(3) 1_655 .
Se3 Ba2 Se4 77.16(4) . .
Se5 Ba2 Se1 69.82(3) 2_666 2_666
Se5 Ba2 Se1 69.05(4) . 2_666
Se4 Ba2 Se1 137.24(3) 2_665 2_666
Se2 Ba2 Se1 72.24(4) 1_655 2_666
Se1 Ba2 Se1 74.31(4) 1_655 2_666
Se3 Ba2 Se1 135.77(4) . 2_666
Se4 Ba2 Se1 134.92(3) . 2_666
Se5 Ba2 Ga 83.38(3) 2_666 .
Se5 Ba2 Ga 36.73(3) . .
Se4 Ba2 Ga 111.95(5) 2_665 .
Se2 Ba2 Ga 168.99(3) 1_655 .
Se1 Ba2 Ga 102.41(3) 1_655 .
Se3 Ba2 Ga 38.56(3) . .
Se4 Ba2 Ga 86.33(4) . .
Se1 Ba2 Ga 104.07(4) 2_666 .
Se5 Ba2 Ba1 48.22(2) 2_666 2_666
Se5 Ba2 Ba1 129.96(3) . 2_666
Se4 Ba2 Ba1 90.74(3) 2_665 2_666
Se2 Ba2 Ba1 49.23(2) 1_655 2_666
Se1 Ba2 Ba1 135.96(3) 1_655 2_666
Se3 Ba2 Ba1 126.78(3) . 2_666
Se4 Ba2 Ba1 49.80(4) . 2_666
Se1 Ba2 Ba1 89.62(4) 2_666 2_666
Ga Ba2 Ba1 121.37(3) . 2_666
Se5 Ba2 Ba1 129.51(3) 2_666 2_656
Se5 Ba2 Ba1 48.04(2) . 2_656
Se4 Ba2 Ba1 90.06(4) 2_665 2_656
Se2 Ba2 Ba1 134.95(3) 1_655 2_656
Se1 Ba2 Ba1 48.22(3) 1_655 2_656
Se3 Ba2 Ba1 49.63(3) . 2_656
Se4 Ba2 Ba1 126.77(4) . 2_656
Se1 Ba2 Ba1 92.61(4) 2_666 2_656
Ga Ba2 Ba1 54.57(3) . 2_656
Ba1 Ba2 Ba1 175.777(18) 2_666 2_656
Se4 Dy Se4 88.64(3) . 2_565
Se4 Dy Se2 92.35(5) . 2_565
Se4 Dy Se2 95.03(4) 2_565 2_565
Se4 Dy Se1 96.62(5) . .
Se4 Dy Se1 92.30(4) 2_565 .
Se2 Dy Se1 168.55(3) 2_565 .
Se4 Dy Se3 96.99(3) . .
Se4 Dy Se3 173.75(3) 2_565 .
Se2 Dy Se3 87.50(4) 2_565 .
Se1 Dy Se3 84.37(4) . .
Se4 Dy Se3 174.08(3) . 2
Se4 Dy Se3 96.00(4) 2_565 2
Se2 Dy Se3 83.59(5) 2_565 2
Se1 Dy Se3 86.90(5) . 2
Se3 Dy Se3 78.57(4) . 2
Se4 Dy Ba1 131.76(4) . 1_454
Se4 Dy Ba1 50.31(3) 2_565 1_454
Se2 Dy Ba1 70.95(4) 2_565 1_454
Se1 Dy Ba1 107.61(4) . 1_454
Se3 Dy Ba1 125.80(3) . 1_454
Se3 Dy Ba1 50.78(4) 2 1_454
Se5 Ga Se1 110.99(6) . .
Se5 Ga Se2 111.13(6) . 1_545
Se1 Ga Se2 116.61(5) . 1_545
Se5 Ga Se3 102.85(5) . .
Se1 Ga Se3 107.49(5) . .
Se2 Ga Se3 106.68(6) 1_545 .
Se5 Ga Ba1 58.29(4) . 2_656
Se1 Ga Ba1 157.42(4) . 2_656
Se2 Ga Ba1 85.88(4) 1_545 2_656
Se3 Ga Ba1 60.72(4) . 2_656
Se5 Ga Ba1 137.13(4) . 2_556
Se1 Ga Ba1 58.33(3) . 2_556
Se2 Ga Ba1 58.45(4) 1_545 2_556
Se3 Ga Ba1 120.02(5) . 2_556
Ba1 Ga Ba1 143.73(3) 2_656 2_556
Se5 Ga Ba2 56.58(4) . .
Se1 Ga Ba2 88.76(4) . .
Se2 Ga Ba2 154.57(4) 1_545 .
Se3 Ga Ba2 60.55(4) . .
Ba1 Ga Ba2 68.71(3) 2_656 .
Ba1 Ga Ba2 146.52(3) 2_556 .
Ga Se1 Dy 85.30(4) . .
Ga Se1 Ba1 83.34(4) . 2_556
Dy Se1 Ba1 103.06(5) . 2_556
Ga Se1 Ba2 165.53(4) . 1_455
Dy Se1 Ba2 94.83(4) . 1_455
Ba1 Se1 Ba2 82.54(3) 2_556 1_455
Ga Se1 Ba2 82.07(5) . 2_666
Dy Se1 Ba2 143.17(3) . 2_666
Ba1 Se1 Ba2 109.59(5) 2_556 2_666
Ba2 Se1 Ba2 105.69(4) 1_455 2_666
Ga Se2 Dy 86.23(5) 1_565 2_565
Ga Se2 Ba1 83.22(4) 1_565 2_566
Dy Se2 Ba1 102.35(4) 2_565 2_566
Ga Se2 Ba2 163.82(4) 1_565 1_455
Dy Se2 Ba2 94.92(5) 2_565 1_455
Ba1 Se2 Ba2 80.76(3) 2_566 1_455
Ga Se2 Ba1 81.44(5) 1_565 1_565
Dy Se2 Ba1 142.80(3) 2_565 1_565
Ba1 Se2 Ba1 110.76(4) 2_566 1_565
Ba2 Se2 Ba1 106.44(5) 1_455 1_565
Ga Se3 Dy 81.17(4) . .
Ga Se3 Dy 81.42(5) . 2
Dy Se3 Dy 101.43(4) . 2
Ga Se3 Ba1 79.70(4) . 2_656
Dy Se3 Ba1 158.31(4) . 2_656
Dy Se3 Ba1 85.73(4) 2 2_656
Ga Se3 Ba2 80.89(5) . .
Dy Se3 Ba2 87.66(4) . .
Dy Se3 Ba2 158.59(3) 2 .
Ba1 Se3 Ba2 79.32(4) 2_656 .
Ga Se3 Ba1 173.98(4) . 1_554
Dy Se3 Ba1 94.79(3) . 1_554
Dy Se3 Ba1 95.09(5) 2 1_554
Ba1 Se3 Ba1 105.02(3) 2_656 1_554
Ba2 Se3 Ba1 103.50(4) . 1_554
Dy Se4 Dy 91.36(3) . 2_565
Dy Se4 Ba2 96.71(5) . 2_665
Dy Se4 Ba2 96.80(4) 2_565 2_665
Dy Se4 Ba1 152.31(4) . 2_666
Dy Se4 Ba1 89.62(4) 2_565 2_666
Ba2 Se4 Ba1 110.65(4) 2_665 2_666
Dy Se4 Ba2 89.99(4) . .
Dy Se4 Ba2 154.00(4) 2_565 .
Ba2 Se4 Ba2 108.83(3) 2_665 .
Ba1 Se4 Ba2 77.51(4) 2_666 .
Ga Se5 Ba1 92.54(4) . .
Ga Se5 Ba2 90.45(5) . 2_666
Ba1 Se5 Ba2 83.18(3) . 2_666
Ga Se5 Ba1 84.03(5) . 2_656
Ba1 Se5 Ba1 94.75(3) . 2_656
Ba2 Se5 Ba1 174.02(3) 2_666 2_656
Ga Se5 Ba2 86.69(4) . .
Ba1 Se5 Ba2 178.37(3) . .
Ba2 Se5 Ba2 98.26(3) 2_666 .
Ba1 Se5 Ba2 83.75(3) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Se5 3.2219(12) .
Ba1 Se5 3.2689(14) 2_656
Ba1 Se1 3.2868(16) 2_556
Ba1 Se2 3.2916(13) 2_566
Ba1 Se4 3.356(2) 2_666
Ba1 Se3 3.3881(14) 2_656
Ba1 Se3 3.5056(13) 1_556
Ba1 Se2 3.667(2) 1_545
Ba1 Ga 3.8218(14) 2_656
Ba1 Ga 3.8357(15) 2_556
Ba1 Ba2 4.2901(11) 2_666
Ba1 Dy 4.361(2) 1_656
Ba2 Se5 3.2411(13) 2_666
Ba2 Se5 3.2782(12) .
Ba2 Se4 3.2939(13) 2_665
Ba2 Se2 3.3300(16) 1_655
Ba2 Se1 3.3380(13) 1_655
Ba2 Se3 3.458(2) .
Ba2 Se4 3.4951(15) .
Ba2 Se1 3.574(2) 2_666
Ba2 Ga 3.9212(18) .
Ba2 Ba1 4.2901(11) 2_666
Ba2 Ba1 4.3701(11) 2_656
Dy Se4 2.7992(15) .
Dy Se4 2.8075(12) 2_565
Dy Se2 2.8502(12) 2_565
Dy Se1 2.8587(11) .
Dy Se3 2.9885(12) .
Dy Se3 3.0102(16) 2
Dy Ba1 4.361(2) 1_454
Ga Se5 2.3492(18) .
Ga Se1 2.3950(14) .
Ga Se2 2.3957(14) 1_545
Ga Se3 2.4752(14) .
Ga Ba1 3.8218(14) 2_656
Ga Ba1 3.8357(15) 2_556
Se1 Ba1 3.2868(16) 2_556
Se1 Ba2 3.3380(13) 1_455
Se1 Ba2 3.574(2) 2_666
Se2 Ga 2.3957(14) 1_565
Se2 Dy 2.8502(12) 2_565
Se2 Ba1 3.2916(13) 2_566
Se2 Ba2 3.3300(16) 1_455
Se2 Ba1 3.667(2) 1_565
Se3 Dy 3.0102(16) 2
Se3 Ba1 3.3881(14) 2_656
Se3 Ba1 3.5056(13) 1_554
Se4 Dy 2.8075(12) 2_565
Se4 Ba2 3.2939(13) 2_665
Se4 Ba1 3.356(2) 2_666
Se5 Ba2 3.2411(13) 2_666
Se5 Ba1 3.2689(14) 2_656
