#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:53:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179398 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/95/4329523.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_4329523
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 Er In Se5'
_chemical_formula_weight         951.56
_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                   4.2345(8)
_cell_length_b                   18.723(4)
_cell_length_c                   13.255(3)
_cell_measurement_reflns_used    1941
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.9887
_cell_measurement_theta_min      2.6637
_cell_volume                     1050.9(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 0.996
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4481
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    34.705
_exptl_absorpt_correction_T_max  0.137
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.014
_exptl_crystal_description       chip
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.1530
_exptl_crystal_size_mid          0.1430
_exptl_crystal_size_min          0.0580
_refine_diff_density_max         2.749
_refine_diff_density_min         -2.281
_refine_diff_density_rms         0.462
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       0.00025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.758
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.757
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0375
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                1238
_reflns_number_total             1342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300604a_si_001_12.cif
_cod_data_source_block           Ba2InErSe5
_cod_database_code               4329523
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 1.0000 0.86714(5) 0.68704(8) 0.0046(2) Uani 1 2 d S
Ba2 Ba 1.0000 0.88279(5) 0.31834(7) 0.0051(2) Uani 1 2 d S
In In 1.0000 0.55232(7) 0.56265(9) 0.0058(2) Uani 1 2 d S
Er Er 1.0000 0.78890(4) 0.98209(5) 0.00572(18) Uani 1 2 d S
Se1 Se 1.0000 0.64352(9) 1.00000(13) 0.0049(3) Uani 1 2 d S
Se2 Se 1.0000 0.70918(9) 0.34315(13) 0.0040(3) Uani 1 2 d S
Se3 Se 1.0000 0.68758(9) 0.62992(13) 0.0053(3) Uani 1 2 d S
Se4 Se 1.0000 0.49530(9) 0.73365(13) 0.0055(3) Uani 1 2 d S
Se5 Se 1.0000 0.94917(10) 0.94936(13) 0.0051(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'
Er Er -0.2586 4.9576 '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 81.03(4) 5 5_455
Se4 Ba1 Se1 127.59(5) 5 6_664
Se4 Ba1 Se1 76.58(4) 5_455 6_664
Se4 Ba1 Se1 76.58(4) 5 6_764
Se4 Ba1 Se1 127.59(5) 5_455 6_764
Se1 Ba1 Se1 80.81(5) 6_664 6_764
Se4 Ba1 Se2 77.43(4) 5 6_765
Se4 Ba1 Se2 128.25(5) 5_455 6_765
Se1 Ba1 Se2 150.31(5) 6_664 6_765
Se1 Ba1 Se2 91.93(4) 6_764 6_765
Se4 Ba1 Se2 128.25(5) 5 6_665
Se4 Ba1 Se2 77.43(4) 5_455 6_665
Se1 Ba1 Se2 91.93(4) 6_664 6_665
Se1 Ba1 Se2 150.31(5) 6_764 6_665
Se2 Ba1 Se2 80.19(5) 6_765 6_665
Se4 Ba1 Se3 139.46(2) 5 .
Se4 Ba1 Se3 139.46(2) 5_455 .
Se1 Ba1 Se3 76.91(4) 6_664 .
Se1 Ba1 Se3 76.91(4) 6_764 .
Se2 Ba1 Se3 73.39(4) 6_765 .
Se2 Ba1 Se3 73.39(4) 6_665 .
Se4 Ba1 Se5 61.91(4) 5 .
Se4 Ba1 Se5 61.91(4) 5_455 .
Se1 Ba1 Se5 135.97(3) 6_664 .
Se1 Ba1 Se5 135.97(3) 6_764 .
Se2 Ba1 Se5 66.41(4) 6_765 .
Se2 Ba1 Se5 66.41(4) 6_665 .
Se3 Ba1 Se5 126.52(5) . .
Se4 Ba1 Er 94.63(4) 5 .
Se4 Ba1 Er 94.63(4) 5_455 .
Se1 Ba1 Er 133.58(3) 6_664 .
Se1 Ba1 Er 133.58(3) 6_764 .
Se2 Ba1 Er 42.10(3) 6_765 .
Se2 Ba1 Er 42.10(3) 6_665 .
Se3 Ba1 Er 82.16(4) . .
Se5 Ba1 Er 44.37(3) . .
Se4 Ba1 Ba1 49.49(2) 5 1_655
Se4 Ba1 Ba1 130.51(2) 5_455 1_655
Se1 Ba1 Ba1 130.40(2) 6_664 1_655
Se1 Ba1 Ba1 49.59(2) 6_764 1_655
Se2 Ba1 Ba1 49.91(2) 6_765 1_655
Se2 Ba1 Ba1 130.10(2) 6_665 1_655
Se3 Ba1 Ba1 90.0 . 1_655
Se5 Ba1 Ba1 90.0 . 1_655
Er Ba1 Ba1 90.0 . 1_655
Se4 Ba1 Ba1 130.51(2) 5 1_455
Se4 Ba1 Ba1 49.49(2) 5_455 1_455
Se1 Ba1 Ba1 49.59(2) 6_664 1_455
Se1 Ba1 Ba1 130.40(2) 6_764 1_455
Se2 Ba1 Ba1 130.10(2) 6_765 1_455
Se2 Ba1 Ba1 49.91(2) 6_665 1_455
Se3 Ba1 Ba1 90.0 . 1_455
Se5 Ba1 Ba1 90.0 . 1_455
Er Ba1 Ba1 90.0 . 1_455
Ba1 Ba1 Ba1 180.0 1_655 1_455
Se1 Ba2 Se1 81.48(5) 6_764 6_664
Se1 Ba2 Se2 76.95(4) 6_764 .
Se1 Ba2 Se2 76.95(4) 6_664 .
Se1 Ba2 Se4 86.50(4) 6_764 6_764
Se1 Ba2 Se4 140.72(5) 6_664 6_764
Se2 Ba2 Se4 136.08(3) . 6_764
Se1 Ba2 Se4 140.72(5) 6_764 6_664
Se1 Ba2 Se4 86.50(4) 6_664 6_664
Se2 Ba2 Se4 136.08(3) . 6_664
Se4 Ba2 Se4 79.55(4) 6_764 6_664
Se1 Ba2 Se3 149.33(5) 6_764 6_664
Se1 Ba2 Se3 94.42(3) 6_664 6_664
Se2 Ba2 Se3 72.53(4) . 6_664
Se4 Ba2 Se3 113.66(5) 6_764 6_664
Se4 Ba2 Se3 68.51(4) 6_664 6_664
Se1 Ba2 Se3 94.42(3) 6_764 6_764
Se1 Ba2 Se3 149.33(5) 6_664 6_764
Se2 Ba2 Se3 72.53(4) . 6_764
Se4 Ba2 Se3 68.51(4) 6_764 6_764
Se4 Ba2 Se3 113.66(5) 6_664 6_764
Se3 Ba2 Se3 73.73(4) 6_664 6_764
Se1 Ba2 Se5 76.95(4) 6_764 2_774
Se1 Ba2 Se5 76.95(4) 6_664 2_774
Se2 Ba2 Se5 145.32(5) . 2_774
Se4 Ba2 Se5 63.90(4) 6_764 2_774
Se4 Ba2 Se5 63.90(4) 6_664 2_774
Se3 Ba2 Se5 131.97(3) 6_664 2_774
Se3 Ba2 Se5 131.97(3) 6_764 2_774
Se1 Ba2 Ba2 49.26(2) 6_764 1_655
Se1 Ba2 Ba2 130.74(2) 6_664 1_655
Se2 Ba2 Ba2 90.000(1) . 1_655
Se4 Ba2 Ba2 50.23(2) 6_764 1_655
Se4 Ba2 Ba2 129.77(2) 6_664 1_655
Se3 Ba2 Ba2 126.86(2) 6_664 1_655
Se3 Ba2 Ba2 53.14(2) 6_764 1_655
Se5 Ba2 Ba2 90.0 2_774 1_655
Se1 Ba2 Ba2 130.74(2) 6_764 1_455
Se1 Ba2 Ba2 49.26(2) 6_664 1_455
Se2 Ba2 Ba2 90.0 . 1_455
Se4 Ba2 Ba2 129.77(2) 6_764 1_455
Se4 Ba2 Ba2 50.23(2) 6_664 1_455
Se3 Ba2 Ba2 53.14(2) 6_664 1_455
Se3 Ba2 Ba2 126.86(2) 6_764 1_455
Se5 Ba2 Ba2 90.000(1) 2_774 1_455
Ba2 Ba2 Ba2 180.000(1) 1_655 1_455
Se4 In Se5 121.25(5) . 6_664
Se4 In Se5 121.25(5) . 6_764
Se5 In Se5 109.30(8) 6_664 6_764
Se4 In Se3 95.82(7) . .
Se5 In Se3 101.67(6) 6_664 .
Se5 In Se3 101.67(6) 6_764 .
Se1 Er Se2 94.00(4) . 6_665
Se1 Er Se2 94.00(4) . 6_765
Se2 Er Se2 97.95(6) 6_665 6_765
Se1 Er Se3 95.28(4) . 6_765
Se2 Er Se3 170.42(5) 6_665 6_765
Se2 Er Se3 83.76(4) 6_765 6_765
Se1 Er Se3 95.28(4) . 6_665
Se2 Er Se3 83.76(4) 6_665 6_665
Se2 Er Se3 170.42(5) 6_765 6_665
Se3 Er Se3 93.02(5) 6_765 6_665
Se1 Er Se5 176.76(6) . .
Se2 Er Se5 83.88(4) 6_665 .
Se2 Er Se5 83.88(4) 6_765 .
Se3 Er Se5 86.94(4) 6_765 .
Se3 Er Se5 86.94(4) 6_665 .
Se1 Er Ba1 115.52(4) . .
Se2 Er Ba1 51.75(3) 6_665 .
Se2 Er Ba1 51.75(3) 6_765 .
Se3 Er Ba1 125.16(3) 6_765 .
Se3 Er Ba1 125.16(3) 6_665 .
Se5 Er Ba1 61.24(4) . .
Er Se1 Ba2 94.98(4) . 6_665
Er Se1 Ba2 94.98(4) . 6_765
Ba2 Se1 Ba2 81.48(5) 6_665 6_765
Er Se1 Ba1 97.29(5) . 6_765
Ba2 Se1 Ba1 167.73(6) 6_665 6_765
Ba2 Se1 Ba1 97.53(2) 6_765 6_765
Er Se1 Ba1 97.29(5) . 6_665
Ba2 Se1 Ba1 97.53(2) 6_665 6_665
Ba2 Se1 Ba1 167.73(6) 6_765 6_665
Ba1 Se1 Ba1 80.81(5) 6_765 6_665
Er Se2 Er 97.95(6) 6_764 6_664
Er Se2 Ba2 93.06(4) 6_764 .
Er Se2 Ba2 93.06(4) 6_664 .
Er Se2 Ba1 154.76(6) 6_764 6_664
Er Se2 Ba1 86.14(3) 6_664 6_664
Ba2 Se2 Ba1 111.66(5) . 6_664
Er Se2 Ba1 86.14(3) 6_764 6_764
Er Se2 Ba1 154.76(6) 6_664 6_764
Ba2 Se2 Ba1 111.66(5) . 6_764
Ba1 Se2 Ba1 80.19(5) 6_664 6_764
In Se3 Er 85.38(5) . 6_664
In Se3 Er 85.38(5) . 6_764
Er Se3 Er 93.02(5) 6_664 6_764
In Se3 Ba1 173.29(7) . .
Er Se3 Ba1 90.01(4) 6_664 .
Er Se3 Ba1 90.01(4) 6_764 .
In Se3 Ba2 83.28(5) . 6_765
Er Se3 Ba2 165.18(6) 6_664 6_765
Er Se3 Ba2 95.52(2) 6_764 6_765
Ba1 Se3 Ba2 102.05(4) . 6_765
In Se3 Ba2 83.28(5) . 6_665
Er Se3 Ba2 95.52(2) 6_664 6_665
Er Se3 Ba2 165.18(6) 6_764 6_665
Ba1 Se3 Ba2 102.05(4) . 6_665
Ba2 Se3 Ba2 73.73(4) 6_765 6_665
In Se4 Ba1 98.18(5) . 5_445
In Se4 Ba1 98.18(5) . 5_545
Ba1 Se4 Ba1 81.03(4) 5_445 5_545
In Se4 Ba2 90.74(5) . 6_765
Ba1 Se4 Ba2 171.00(6) 5_445 6_765
Ba1 Se4 Ba2 99.00(2) 5_545 6_765
In Se4 Ba2 90.74(5) . 6_665
Ba1 Se4 Ba2 99.00(2) 5_445 6_665
Ba1 Se4 Ba2 171.00(6) 5_545 6_665
Ba2 Se4 Ba2 79.55(4) 6_765 6_665
In Se5 In 109.30(8) 6_765 6_665
In Se5 Er 84.64(6) 6_765 .
In Se5 Er 84.64(6) 6_665 .
In Se5 Ba2 106.80(6) 6_765 2_775
In Se5 Ba2 106.80(6) 6_665 2_775
Er Se5 Ba2 159.33(6) . 2_775
In Se5 Ba1 121.66(4) 6_765 .
In Se5 Ba1 121.66(4) 6_665 .
Er Se5 Ba1 74.40(4) . .
Ba2 Se5 Ba1 84.93(4) 2_775 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Se4 3.2592(15) 5
Ba1 Se4 3.2592(15) 5_455
Ba1 Se1 3.2664(15) 6_664
Ba1 Se1 3.2664(15) 6_764
Ba1 Se2 3.2874(16) 6_765
Ba1 Se2 3.2874(16) 6_665
Ba1 Se3 3.446(2) .
Ba1 Se5 3.801(2) .
Ba1 Er 4.1763(16) .
Ba1 Ba1 4.2345(8) 1_655
Ba1 Ba1 4.2345(8) 1_455
Ba2 Se1 3.2441(15) 6_764
Ba2 Se1 3.2441(15) 6_664
Ba2 Se2 3.267(2) .
Ba2 Se4 3.3095(15) 6_764
Ba2 Se4 3.3095(15) 6_664
Ba2 Se3 3.5293(16) 6_664
Ba2 Se3 3.5293(16) 6_764
Ba2 Se5 3.594(2) 2_774
Ba2 Ba2 4.2345(8) 1_655
Ba2 Ba2 4.2345(8) 1_455
In Se4 2.505(2) .
In Se5 2.5959(12) 6_664
In Se5 2.5959(12) 6_764
In Se3 2.685(2) .
Er Se1 2.7321(18) .
Er Se2 2.8064(12) 6_665
Er Se2 2.8064(12) 6_765
Er Se3 2.9183(13) 6_765
Er Se3 2.9183(13) 6_665
Er Se5 3.032(2) .
Se1 Ba2 3.2441(15) 6_665
Se1 Ba2 3.2441(15) 6_765
Se1 Ba1 3.2664(15) 6_765
Se1 Ba1 3.2664(15) 6_665
Se2 Er 2.8064(12) 6_764
Se2 Er 2.8064(12) 6_664
Se2 Ba1 3.2874(16) 6_664
Se2 Ba1 3.2874(16) 6_764
Se3 Er 2.9183(13) 6_664
Se3 Er 2.9183(13) 6_764
Se3 Ba2 3.5293(16) 6_765
Se3 Ba2 3.5293(16) 6_665
Se4 Ba1 3.2592(15) 5_445
Se4 Ba1 3.2592(15) 5_545
Se4 Ba2 3.3094(15) 6_765
Se4 Ba2 3.3094(15) 6_665
Se5 In 2.5959(12) 6_765
Se5 In 2.5959(12) 6_665
Se5 Ba2 3.594(2) 2_775
