#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:53:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179398 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/95/4329520.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_4329520
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 In Se5 Sm'
_chemical_formula_weight         934.65
_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                   4.2868(9)
_cell_length_b                   18.805(4)
_cell_length_c                   13.250(3)
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0176
_cell_measurement_theta_min      2.6563
_cell_volume                     1068.1(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3593
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    31.786
_exptl_absorpt_correction_T_max  0.087
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.812
_exptl_crystal_description       chip
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.1270
_exptl_crystal_size_mid          0.0940
_exptl_crystal_size_min          0.0760
_refine_diff_density_max         1.646
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.353
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.00073(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   1.095
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1341
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0264
_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)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                1282
_reflns_number_total             1341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300604a_si_001_09.cif
_cod_data_source_block           Ba2InSmSe5
_cod_database_code               4329520
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 0.86877(5) 0.68572(7) 0.00372(19) Uani 1 2 d S
Ba2 Ba 1.0000 0.88379(5) 0.31825(6) 0.00393(19) Uani 1 2 d S
In In 1.0000 0.55138(6) 0.56293(8) 0.0051(2) Uani 1 2 d S
Sm Sm 1.0000 0.78922(4) 0.98249(6) 0.00406(17) Uani 1 2 d S
Se1 Se 1.0000 0.64116(8) 0.99961(11) 0.0040(3) Uani 1 2 d S
Se2 Se 1.0000 0.70900(8) 0.33906(11) 0.0040(3) Uani 1 2 d S
Se3 Se 1.0000 0.68573(8) 0.63358(11) 0.0046(3) Uani 1 2 d S
Se4 Se 1.0000 0.49484(8) 0.73452(12) 0.0039(3) Uani 1 2 d S
Se5 Se 1.0000 0.95194(9) 0.95060(12) 0.0038(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'
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
Se4 Ba1 Se4 82.19(4) 5 5_455
Se4 Ba1 Se1 128.42(4) 5 6_664
Se4 Ba1 Se1 76.14(4) 5_455 6_664
Se4 Ba1 Se1 76.14(4) 5 6_764
Se4 Ba1 Se1 128.42(4) 5_455 6_764
Se1 Ba1 Se1 81.83(4) 6_664 6_764
Se4 Ba1 Se2 76.87(4) 5 6_765
Se4 Ba1 Se2 128.90(5) 5_455 6_765
Se1 Ba1 Se2 149.91(5) 6_664 6_765
Se1 Ba1 Se2 90.76(3) 6_764 6_765
Se4 Ba1 Se2 128.90(5) 5 6_665
Se4 Ba1 Se2 76.87(4) 5_455 6_665
Se1 Ba1 Se2 90.76(3) 6_664 6_665
Se1 Ba1 Se2 149.91(5) 6_764 6_665
Se2 Ba1 Se2 81.14(4) 6_765 6_665
Se4 Ba1 Se3 138.75(2) 5 .
Se4 Ba1 Se3 138.75(2) 5_455 .
Se1 Ba1 Se3 78.22(4) 6_664 .
Se1 Ba1 Se3 78.22(4) 6_764 .
Se2 Ba1 Se3 71.72(4) 6_765 .
Se2 Ba1 Se3 71.72(4) 6_665 .
Se4 Ba1 Sm 94.20(4) 5 .
Se4 Ba1 Sm 94.20(4) 5_455 .
Se1 Ba1 Sm 133.16(3) 6_664 .
Se1 Ba1 Sm 133.16(3) 6_764 .
Se2 Ba1 Sm 42.78(2) 6_765 .
Se2 Ba1 Sm 42.78(2) 6_665 .
Se3 Ba1 Sm 80.52(3) . .
Se4 Ba1 Ba1 131.10(2) 5 1_455
Se4 Ba1 Ba1 48.90(2) 5_455 1_455
Se1 Ba1 Ba1 49.09(2) 6_664 1_455
Se1 Ba1 Ba1 130.91(2) 6_764 1_455
Se2 Ba1 Ba1 130.57(2) 6_765 1_455
Se2 Ba1 Ba1 49.43(2) 6_665 1_455
Se3 Ba1 Ba1 90.000(1) . 1_455
Sm Ba1 Ba1 90.0 . 1_455
Se4 Ba1 Ba1 48.90(2) 5 1_655
Se4 Ba1 Ba1 131.10(2) 5_455 1_655
Se1 Ba1 Ba1 130.91(2) 6_664 1_655
Se1 Ba1 Ba1 49.09(2) 6_764 1_655
Se2 Ba1 Ba1 49.43(2) 6_765 1_655
Se2 Ba1 Ba1 130.57(2) 6_665 1_655
Se3 Ba1 Ba1 90.0 . 1_655
Sm Ba1 Ba1 90.0 . 1_655
Ba1 Ba1 Ba1 180.0 1_455 1_655
Se1 Ba2 Se1 82.40(4) 6_764 6_664
Se1 Ba2 Se2 78.15(4) 6_764 .
Se1 Ba2 Se2 78.15(4) 6_664 .
Se1 Ba2 Se4 85.45(3) 6_764 6_764
Se1 Ba2 Se4 140.42(5) 6_664 6_764
Se2 Ba2 Se4 135.45(3) . 6_764
Se1 Ba2 Se4 140.42(5) 6_764 6_664
Se1 Ba2 Se4 85.45(3) 6_664 6_664
Se2 Ba2 Se4 135.45(3) . 6_664
Se4 Ba2 Se4 80.37(4) 6_764 6_664
Se1 Ba2 Se3 149.81(5) 6_764 6_664
Se1 Ba2 Se3 93.38(3) 6_664 6_664
Se2 Ba2 Se3 71.74(4) . 6_664
Se4 Ba2 Se3 114.68(4) 6_764 6_664
Se4 Ba2 Se3 68.20(4) 6_664 6_664
Se1 Ba2 Se3 93.38(3) 6_764 6_764
Se1 Ba2 Se3 149.81(5) 6_664 6_764
Se2 Ba2 Se3 71.74(4) . 6_764
Se4 Ba2 Se3 68.20(4) 6_764 6_764
Se4 Ba2 Se3 114.68(4) 6_664 6_764
Se3 Ba2 Se3 75.38(4) 6_664 6_764
Se1 Ba2 Se5 76.16(4) 6_764 2_774
Se1 Ba2 Se5 76.16(4) 6_664 2_774
Se2 Ba2 Se5 145.62(5) . 2_774
Se4 Ba2 Se5 64.37(4) 6_764 2_774
Se4 Ba2 Se5 64.37(4) 6_664 2_774
Se3 Ba2 Se5 131.98(3) 6_664 2_774
Se3 Ba2 Se5 131.98(3) 6_764 2_774
Se1 Ba2 Ba2 131.20(2) 6_764 1_455
Se1 Ba2 Ba2 48.80(2) 6_664 1_455
Se2 Ba2 Ba2 90.000(1) . 1_455
Se4 Ba2 Ba2 130.18(2) 6_764 1_455
Se4 Ba2 Ba2 49.82(2) 6_664 1_455
Se3 Ba2 Ba2 52.31(2) 6_664 1_455
Se3 Ba2 Ba2 127.690(19) 6_764 1_455
Se5 Ba2 Ba2 90.000(1) 2_774 1_455
Se1 Ba2 Ba2 48.80(2) 6_764 1_655
Se1 Ba2 Ba2 131.20(2) 6_664 1_655
Se2 Ba2 Ba2 90.000(1) . 1_655
Se4 Ba2 Ba2 49.82(2) 6_764 1_655
Se4 Ba2 Ba2 130.18(2) 6_664 1_655
Se3 Ba2 Ba2 127.691(19) 6_664 1_655
Se3 Ba2 Ba2 52.31(2) 6_764 1_655
Se5 Ba2 Ba2 90.000(1) 2_774 1_655
Ba2 Ba2 Ba2 180.0 1_455 1_655
Se1 Ba2 Sm 81.44(3) 6_764 6_664
Se1 Ba2 Sm 38.59(3) 6_664 6_664
Se2 Ba2 Sm 39.89(2) . 6_664
Se4 Ba2 Sm 166.83(3) 6_764 6_664
Se4 Ba2 Sm 110.72(2) 6_664 6_664
Se3 Ba2 Sm 76.99(3) 6_664 6_664
Se3 Ba2 Sm 111.23(4) 6_764 6_664
Se5 Ba2 Sm 113.15(3) 2_774 6_664
Ba2 Ba2 Sm 61.294(10) 1_455 6_664
Ba2 Ba2 Sm 118.705(10) 1_655 6_664
Se1 Ba2 Sm 38.59(3) 6_764 6_764
Se1 Ba2 Sm 81.44(3) 6_664 6_764
Se2 Ba2 Sm 39.89(2) . 6_764
Se4 Ba2 Sm 110.72(2) 6_764 6_764
Se4 Ba2 Sm 166.83(3) 6_664 6_764
Se3 Ba2 Sm 111.23(4) 6_664 6_764
Se3 Ba2 Sm 76.99(3) 6_764 6_764
Se5 Ba2 Sm 113.15(3) 2_774 6_764
Ba2 Ba2 Sm 118.705(10) 1_455 6_764
Ba2 Ba2 Sm 61.294(10) 1_655 6_764
Sm Ba2 Sm 57.411(19) 6_664 6_764
Se4 In Se5 120.42(4) . 6_664
Se4 In Se5 120.42(4) . 6_764
Se5 In Se5 110.40(7) 6_664 6_764
Se4 In Se3 94.73(6) . .
Se5 In Se3 102.74(5) 6_664 .
Se5 In Se3 102.74(5) 6_764 .
Se1 Sm Se2 93.76(4) . 6_665
Se1 Sm Se2 93.76(4) . 6_765
Se2 Sm Se2 96.86(5) 6_665 6_765
Se1 Sm Se3 95.93(4) . 6_765
Se2 Sm Se3 170.09(5) 6_665 6_765
Se2 Sm Se3 84.57(4) 6_765 6_765
Se1 Sm Se3 95.93(4) . 6_665
Se2 Sm Se3 84.57(4) 6_665 6_665
Se2 Sm Se3 170.09(5) 6_765 6_665
Se3 Sm Se3 92.36(5) 6_765 6_665
Se1 Sm Se5 176.79(5) . .
Se2 Sm Se5 84.13(4) 6_665 .
Se2 Sm Se5 84.13(4) 6_765 .
Se3 Sm Se5 86.28(4) 6_765 .
Se3 Sm Se5 86.28(4) 6_665 .
Se1 Sm Ba1 115.48(4) . .
Se2 Sm Ba1 51.38(3) 6_665 .
Se2 Sm Ba1 51.38(3) 6_765 .
Se3 Sm Ba1 125.00(3) 6_765 .
Se3 Sm Ba1 125.00(3) 6_665 .
Se5 Sm Ba1 61.31(4) . .
Se1 Sm Ba2 46.60(3) . 6_665
Se2 Sm Ba2 47.60(3) 6_665 6_665
Se2 Sm Ba2 92.54(3) 6_765 6_665
Se3 Sm Ba2 142.27(4) 6_765 6_665
Se3 Sm Ba2 95.61(3) 6_665 6_665
Se5 Sm Ba2 130.96(3) . 6_665
Ba1 Sm Ba2 78.66(2) . 6_665
Se1 Sm Ba2 46.60(3) . 6_765
Se2 Sm Ba2 92.54(3) 6_665 6_765
Se2 Sm Ba2 47.60(3) 6_765 6_765
Se3 Sm Ba2 95.61(3) 6_765 6_765
Se3 Sm Ba2 142.27(4) 6_665 6_765
Se5 Sm Ba2 130.96(3) . 6_765
Ba1 Sm Ba2 78.66(2) . 6_765
Ba2 Sm Ba2 57.411(19) 6_665 6_765
Sm Se1 Ba2 94.80(4) . 6_665
Sm Se1 Ba2 94.80(4) . 6_765
Ba2 Se1 Ba2 82.40(4) 6_665 6_765
Sm Se1 Ba1 96.78(4) . 6_765
Ba2 Se1 Ba1 168.42(6) 6_665 6_765
Ba2 Se1 Ba1 96.71(2) 6_765 6_765
Sm Se1 Ba1 96.78(4) . 6_665
Ba2 Se1 Ba1 96.71(2) 6_665 6_665
Ba2 Se1 Ba1 168.42(6) 6_765 6_665
Ba1 Se1 Ba1 81.83(4) 6_765 6_665
Sm Se2 Sm 96.86(5) 6_764 6_664
Sm Se2 Ba1 154.27(6) 6_764 6_664
Sm Se2 Ba1 85.85(3) 6_664 6_664
Sm Se2 Ba1 85.85(3) 6_764 6_764
Sm Se2 Ba1 154.27(6) 6_664 6_764
Ba1 Se2 Ba1 81.14(4) 6_664 6_764
Sm Se2 Ba2 92.51(4) 6_764 .
Sm Se2 Ba2 92.51(4) 6_664 .
Ba1 Se2 Ba2 112.99(4) 6_664 .
Ba1 Se2 Ba2 112.99(4) 6_764 .
In Se3 Sm 85.10(4) . 6_664
In Se3 Sm 85.10(4) . 6_764
Sm Se3 Sm 92.36(5) 6_664 6_764
In Se3 Ba2 83.85(4) . 6_765
Sm Se3 Ba2 166.09(5) 6_664 6_765
Sm Se3 Ba2 95.07(2) 6_764 6_765
In Se3 Ba2 83.85(4) . 6_665
Sm Se3 Ba2 95.07(2) 6_664 6_665
Sm Se3 Ba2 166.09(5) 6_764 6_665
Ba2 Se3 Ba2 75.38(4) 6_765 6_665
In Se3 Ba1 171.02(6) . .
Sm Se3 Ba1 88.69(4) 6_664 .
Sm Se3 Ba1 88.69(4) 6_764 .
Ba2 Se3 Ba1 103.19(4) 6_765 .
Ba2 Se3 Ba1 103.19(4) 6_665 .
In Se4 Ba1 97.38(5) . 5_445
In Se4 Ba1 97.38(5) . 5_545
Ba1 Se4 Ba1 82.19(4) 5_445 5_545
In Se4 Ba2 90.66(5) . 6_765
Ba1 Se4 Ba2 171.86(6) 5_445 6_765
Ba1 Se4 Ba2 98.14(2) 5_545 6_765
In Se4 Ba2 90.66(5) . 6_665
Ba1 Se4 Ba2 98.14(2) 5_445 6_665
Ba1 Se4 Ba2 171.86(6) 5_545 6_665
Ba2 Se4 Ba2 80.37(4) 6_765 6_665
In Se5 In 110.40(7) 6_765 6_665
In Se5 Sm 84.17(5) 6_765 .
In Se5 Sm 84.17(5) 6_665 .
In Se5 Ba2 107.59(5) 6_765 2_775
In Se5 Ba2 107.59(5) 6_665 2_775
Sm Se5 Ba2 158.28(6) . 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 3.2607(14) 5
Ba1 Se4 3.2607(14) 5_455
Ba1 Se1 3.2728(14) 6_664
Ba1 Se1 3.2728(14) 6_764
Ba1 Se2 3.2955(14) 6_765
Ba1 Se2 3.2955(14) 6_665
Ba1 Se3 3.511(2) .
Ba1 Sm 4.2072(15) .
Ba1 Ba1 4.2868(9) 1_455
Ba1 Ba1 4.2868(9) 1_655
Ba2 Se1 3.2540(14) 6_764
Ba2 Se1 3.2540(14) 6_664
Ba2 Se2 3.2985(19) .
Ba2 Se4 3.3218(14) 6_764
Ba2 Se4 3.3218(14) 6_664
Ba2 Se3 3.5058(15) 6_664
Ba2 Se3 3.5058(15) 6_764
Ba2 Se5 3.552(2) 2_774
Ba2 Ba2 4.2868(9) 1_455
Ba2 Ba2 4.2868(9) 1_655
Ba2 Sm 4.4626(12) 6_664
Ba2 Sm 4.4626(12) 6_764
In Se4 2.5100(19) .
In Se5 2.6102(11) 6_664
In Se5 2.6102(11) 6_764
In Se3 2.694(2) .
Sm Se1 2.7934(18) .
Sm Se2 2.8649(11) 6_665
Sm Se2 2.8649(11) 6_765
Sm Se3 2.9706(13) 6_765
Sm Se3 2.9706(12) 6_665
Sm Se5 3.0890(19) .
Sm Ba2 4.4625(12) 6_665
Sm Ba2 4.4625(12) 6_765
Se1 Ba2 3.2540(14) 6_665
Se1 Ba2 3.2540(14) 6_765
Se1 Ba1 3.2727(14) 6_765
Se1 Ba1 3.2727(14) 6_665
Se2 Sm 2.8649(11) 6_764
Se2 Sm 2.8649(11) 6_664
Se2 Ba1 3.2955(14) 6_664
Se2 Ba1 3.2955(14) 6_764
Se3 Sm 2.9706(12) 6_664
Se3 Sm 2.9706(12) 6_764
Se3 Ba2 3.5058(15) 6_765
Se3 Ba2 3.5058(15) 6_665
Se4 Ba1 3.2608(14) 5_445
Se4 Ba1 3.2608(14) 5_545
Se4 Ba2 3.3218(14) 6_765
Se4 Ba2 3.3218(14) 6_665
Se5 In 2.6102(11) 6_765
Se5 In 2.6102(11) 6_665
Se5 Ba2 3.552(2) 2_775
