#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:53:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179398 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/95/4329513.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_4329513
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 Ga Nd Se5'
_chemical_formula_weight         883.44
_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                103.77(3)
_cell_angle_beta                 102.91(3)
_cell_angle_gamma                107.72(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2900(15)
_cell_length_b                   8.7914(18)
_cell_length_c                   9.4700(19)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.9484
_cell_measurement_theta_min      2.3371
_cell_volume                     532.0(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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0730
_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            6844
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    31.634
_exptl_absorpt_correction_T_max  0.178
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.515
_exptl_crystal_description       chip
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.1400
_exptl_crystal_size_mid          0.1090
_exptl_crystal_size_min          0.0550
_refine_diff_density_max         2.155
_refine_diff_density_min         -2.992
_refine_diff_density_rms         0.428
_refine_ls_extinction_coef       0.00274(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0318
_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          0.0627
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                2615
_reflns_number_total             3304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300604a_si_001_02.cif
_cod_data_source_block           Ba2GaNdSe5
_cod_original_cell_volume        532.02(27)
_cod_database_code               4329513
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 0.36542(6) 0.02161(5) 0.70572(5) 0.00652(10) Uani 1 1 d
Ba2 Ba 0.66205(6) 0.49153(5) 0.29610(5) 0.00660(10) Uani 1 1 d
Nd Nd 0.00295(5) 0.26774(4) 0.00294(4) 0.00554(9) Uani 1 1 d
Ga Ga 0.19685(11) 0.12977(9) 0.31462(9) 0.00587(16) Uani 1 1 d
Se1 Se 0.01208(10) 0.31451(8) 0.32235(8) 0.00645(14) Uani 1 1 d
Se2 Se 0.01865(10) 0.85213(8) 0.31821(8) 0.00658(14) Uani 1 1 d
Se3 Se 0.29713(10) 0.09504(8) 0.07846(8) 0.00583(14) Uani 1 1 d
Se4 Se 0.30423(10) 0.59249(8) 0.05623(8) 0.00614(14) Uani 1 1 d
Se5 Se 0.51340(10) 0.26112(8) 0.50878(8) 0.00585(14) 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'
Nd Nd -0.1943 3.0179 '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 Se1 140.92(3) . 2_556
Se5 Ba1 Se5 87.15(3) . 2_656
Se1 Ba1 Se5 82.62(3) 2_556 2_656
Se5 Ba1 Se2 86.43(3) . 2_566
Se1 Ba1 Se2 76.59(3) 2_556 2_566
Se5 Ba1 Se2 137.69(3) 2_656 2_566
Se5 Ba1 Se4 70.06(3) . 2_666
Se1 Ba1 Se4 143.90(3) 2_556 2_666
Se5 Ba1 Se4 124.97(3) 2_656 2_666
Se2 Ba1 Se4 91.50(3) 2_566 2_666
Se5 Ba1 Se3 120.03(3) . 2_656
Se1 Ba1 Se3 90.79(3) 2_556 2_656
Se5 Ba1 Se3 68.31(3) 2_656 2_656
Se2 Ba1 Se3 146.91(2) 2_566 2_656
Se4 Ba1 Se3 80.83(4) 2_666 2_656
Se5 Ba1 Se3 134.60(3) . 1_556
Se1 Ba1 Se3 73.88(4) 2_556 1_556
Se5 Ba1 Se3 134.28(3) 2_656 1_556
Se2 Ba1 Se3 73.81(3) 2_566 1_556
Se4 Ba1 Se3 70.07(4) 2_666 1_556
Se3 Ba1 Se3 73.31(3) 2_656 1_556
Se5 Ba1 Se2 69.46(3) . 1_545
Se1 Ba1 Se2 71.61(4) 2_556 1_545
Se5 Ba1 Se2 69.82(3) 2_656 1_545
Se2 Ba1 Se2 68.78(3) 2_566 1_545
Se4 Ba1 Se2 135.68(3) 2_666 1_545
Se3 Ba1 Se2 136.21(3) 2_656 1_545
Se3 Ba1 Se2 133.60(2) 1_556 1_545
Se5 Ba1 Ga 88.74(3) . 2_656
Se1 Ba1 Ga 104.71(3) 2_556 2_656
Se5 Ba1 Ga 37.47(3) 2_656 2_656
Se2 Ba1 Ga 173.48(2) 2_566 2_656
Se4 Ba1 Ga 90.96(3) 2_666 2_656
Se3 Ba1 Ga 39.56(2) 2_656 2_656
Se3 Ba1 Ga 112.71(3) 1_556 2_656
Se2 Ba1 Ga 105.39(3) 1_545 2_656
Se5 Ba1 Ga 118.59(3) . 2_556
Se1 Ba1 Ga 38.38(2) 2_556 2_556
Se5 Ba1 Ga 114.47(4) 2_656 2_556
Se2 Ba1 Ga 38.34(2) 2_566 2_556
Se4 Ba1 Ga 120.47(4) 2_666 2_556
Se3 Ba1 Ga 121.38(3) 2_656 2_556
Se3 Ba1 Ga 66.83(4) 1_556 2_556
Se2 Ba1 Ga 66.83(4) 1_545 2_556
Ga Ba1 Ga 143.02(3) 2_656 2_556
Se5 Ba1 Ba2 48.17(2) . 2_666
Se1 Ba1 Ba2 126.39(2) 2_556 2_666
Se5 Ba1 Ba2 134.97(2) 2_656 2_666
Se2 Ba1 Ba2 49.81(3) 2_566 2_666
Se4 Ba1 Ba2 52.62(3) 2_666 2_666
Se3 Ba1 Ba2 133.44(3) 2_656 2_666
Se3 Ba1 Ba2 89.81(3) 1_556 2_666
Se2 Ba1 Ba2 86.52(4) 1_545 2_666
Ga Ba1 Ba2 128.43(3) 2_656 2_666
Ga Ba1 Ba2 88.11(3) 2_556 2_666
Se5 Ba1 Nd 84.19(3) . 1_656
Se1 Ba1 Nd 132.97(3) 2_556 1_656
Se5 Ba1 Nd 89.17(4) 2_656 1_656
Se2 Ba1 Nd 131.54(3) 2_566 1_656
Se4 Ba1 Nd 40.87(3) 2_666 1_656
Se3 Ba1 Nd 43.98(2) 2_656 1_656
Se3 Ba1 Nd 79.73(3) 1_556 1_656
Se2 Ba1 Nd 146.50(3) 1_545 1_656
Ga Ba1 Nd 52.07(3) 2_656 1_656
Ga Ba1 Nd 146.55(2) 2_556 1_656
Ba2 Ba1 Nd 91.07(4) 2_666 1_656
Se5 Ba2 Se5 81.97(3) 2_666 .
Se5 Ba2 Se4 134.13(3) 2_666 2_665
Se5 Ba2 Se4 134.95(3) . 2_665
Se5 Ba2 Se2 85.01(3) 2_666 1_655
Se5 Ba2 Se2 141.70(3) . 1_655
Se4 Ba2 Se2 77.43(4) 2_665 1_655
Se5 Ba2 Se1 144.39(3) 2_666 1_655
Se5 Ba2 Se1 81.07(3) . 1_655
Se4 Ba2 Se1 77.95(3) 2_665 1_655
Se2 Ba2 Se1 89.25(3) 1_655 1_655
Se5 Ba2 Se3 113.39(3) 2_666 .
Se5 Ba2 Se3 67.47(3) . .
Se4 Ba2 Se3 72.48(4) 2_665 .
Se2 Ba2 Se3 149.66(3) 1_655 .
Se1 Ba2 Se3 88.34(3) 1_655 .
Se5 Ba2 Se1 70.27(3) 2_666 2_666
Se5 Ba2 Se1 69.83(3) . 2_666
Se4 Ba2 Se1 138.56(2) 2_665 2_666
Se2 Ba2 Se1 71.87(4) 1_655 2_666
Se1 Ba2 Se1 74.54(3) 1_655 2_666
Se3 Ba2 Se1 135.88(3) . 2_666
Se5 Ba2 Se4 67.77(3) 2_666 .
Se5 Ba2 Se4 119.57(3) . .
Se4 Ba2 Se4 69.47(3) 2_665 .
Se2 Ba2 Se4 87.67(4) 1_655 .
Se1 Ba2 Se4 147.17(2) 1_655 .
Se3 Ba2 Se4 78.30(4) . .
Se1 Ba2 Se4 134.51(3) 2_666 .
Se5 Ba2 Ba1 47.71(2) 2_666 2_666
Se5 Ba2 Ba1 129.68(2) . 2_666
Se4 Ba2 Ba1 91.07(3) 2_665 2_666
Se2 Ba2 Ba1 48.54(2) 1_655 2_666
Se1 Ba2 Ba1 137.78(3) 1_655 2_666
Se3 Ba2 Ba1 127.30(3) . 2_666
Se1 Ba2 Ba1 89.01(4) 2_666 2_666
Se4 Ba2 Ba1 49.29(3) . 2_666
Se5 Ba2 Ba1 129.07(2) 2_666 2_656
Se5 Ba2 Ba1 47.41(2) . 2_656
Se4 Ba2 Ba1 90.40(3) 2_665 2_656
Se2 Ba2 Ba1 136.31(2) 1_655 2_656
Se1 Ba2 Ba1 47.06(3) 1_655 2_656
Se3 Ba2 Ba1 49.00(2) . 2_656
Se1 Ba2 Ba1 92.95(4) 2_666 2_656
Se4 Ba2 Ba1 127.27(4) . 2_656
Ba1 Ba2 Ba1 175.151(14) 2_666 2_656
Se4 Nd Se4 88.66(3) . 2_565
Se4 Nd Se2 92.35(5) . 2_565
Se4 Nd Se2 94.70(4) 2_565 2_565
Se4 Nd Se1 97.39(5) . .
Se4 Nd Se1 92.66(3) 2_565 .
Se2 Nd Se1 167.92(2) 2_565 .
Se4 Nd Se3 96.65(3) . .
Se4 Nd Se3 173.80(2) 2_565 .
Se2 Nd Se3 88.29(3) 2_565 .
Se1 Nd Se3 83.52(3) . .
Se4 Nd Se3 173.72(2) . 2
Se4 Nd Se3 95.23(3) 2_565 2
Se2 Nd Se3 82.43(4) 2_565 2
Se1 Nd Se3 87.38(4) . 2
Se3 Nd Se3 79.76(3) . 2
Se4 Nd Nd 44.42(2) . 2_565
Se4 Nd Nd 44.25(3) 2_565 2_565
Se2 Nd Nd 94.93(3) 2_565 2_565
Se1 Nd Nd 97.02(4) . 2_565
Se3 Nd Nd 140.96(3) . 2_565
Se3 Nd Nd 139.25(2) 2 2_565
Se4 Nd Ba1 130.79(3) . 1_454
Se4 Nd Ba1 50.00(2) 2_565 1_454
Se2 Nd Ba1 69.75(4) 2_565 1_454
Se1 Nd Ba1 108.38(4) . 1_454
Se3 Nd Ba1 126.72(3) . 1_454
Se3 Nd Ba1 50.45(3) 2 1_454
Nd Nd Ba1 90.34(4) 2_565 1_454
Se5 Ga Se2 110.85(5) . 1_545
Se5 Ga Se1 110.56(5) . .
Se2 Ga Se1 115.75(4) 1_545 .
Se5 Ga Se3 102.07(4) . .
Se2 Ga Se3 107.65(5) 1_545 .
Se1 Ga Se3 109.02(4) . .
Se5 Ga Ba1 58.48(3) . 2_656
Se2 Ga Ba1 85.28(4) 1_545 2_656
Se1 Ga Ba1 158.96(3) . 2_656
Se3 Ga Ba1 60.70(3) . 2_656
Se5 Ga Ba1 136.52(4) . 2_556
Se2 Ga Ba1 58.24(3) 1_545 2_556
Se1 Ga Ba1 57.78(3) . 2_556
Se3 Ga Ba1 121.42(4) . 2_556
Ba1 Ga Ba1 143.02(3) 2_656 2_556
Ga Se1 Nd 84.57(4) . .
Ga Se1 Ba1 83.85(3) . 2_556
Nd Se1 Ba1 103.34(5) . 2_556
Ga Se1 Ba2 167.16(3) . 1_455
Nd Se1 Ba2 93.70(3) . 1_455
Ba1 Se1 Ba2 84.18(3) 2_556 1_455
Ga Se1 Ba2 83.07(4) . 2_666
Nd Se1 Ba2 142.69(3) . 2_666
Ba1 Se1 Ba2 110.10(4) 2_556 2_666
Ba2 Se1 Ba2 105.46(3) 1_455 2_666
Ga Se2 Nd 85.91(5) 1_565 2_565
Ga Se2 Ba1 83.43(4) 1_565 2_566
Nd Se2 Ba1 102.28(4) 2_565 2_566
Ga Se2 Ba2 164.76(4) 1_565 1_455
Nd Se2 Ba2 94.21(5) 2_565 1_455
Ba1 Se2 Ba2 81.65(3) 2_566 1_455
Ga Se2 Ba1 82.30(5) 1_565 1_565
Nd Se2 Ba1 142.75(3) 2_565 1_565
Ba1 Se2 Ba1 111.22(3) 2_566 1_565
Ba2 Se2 Ba1 106.05(4) 1_455 1_565
Ga Se3 Nd 81.10(3) . .
Ga Se3 Nd 81.56(4) . 2
Nd Se3 Nd 100.24(3) . 2
Ga Se3 Ba1 79.74(3) . 2_656
Nd Se3 Ba1 158.93(3) . 2_656
Nd Se3 Ba1 85.57(4) 2 2_656
Ga Se3 Ba2 81.58(4) . .
Nd Se3 Ba2 87.71(3) . .
Nd Se3 Ba2 159.98(3) 2 .
Ba1 Se3 Ba2 80.89(4) 2_656 .
Ga Se3 Ba1 171.73(3) . 1_554
Nd Se3 Ba1 93.24(3) . 1_554
Nd Se3 Ba1 93.60(4) 2 1_554
Ba1 Se3 Ba1 106.69(3) 2_656 1_554
Ba2 Se3 Ba1 104.34(4) . 1_554
Nd Se4 Nd 91.34(3) . 2_565
Nd Se4 Ba2 95.98(4) . 2_665
Nd Se4 Ba2 95.67(3) 2_565 2_665
Nd Se4 Ba1 150.76(3) . 2_666
Nd Se4 Ba1 89.13(3) 2_565 2_666
Ba2 Se4 Ba1 113.06(4) 2_665 2_666
Nd Se4 Ba2 88.99(4) . .
Nd Se4 Ba2 153.62(3) 2_565 .
Ba2 Se4 Ba2 110.53(3) 2_665 .
Ba1 Se4 Ba2 78.09(4) 2_666 .
Ga Se5 Ba1 91.94(4) . .
Ga Se5 Ba2 89.94(4) . 2_666
Ba1 Se5 Ba2 84.11(2) . 2_666
Ga Se5 Ba1 84.05(4) . 2_656
Ba1 Se5 Ba1 92.85(3) . 2_656
Ba2 Se5 Ba1 173.18(2) 2_666 2_656
Ga Se5 Ba2 86.99(4) . .
Ba1 Se5 Ba2 177.60(3) . .
Ba2 Se5 Ba2 98.03(3) 2_666 .
Ba1 Se5 Ba2 84.90(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 3.2345(11) .
Ba1 Se1 3.2749(15) 2_556
Ba1 Se5 3.2893(13) 2_656
Ba1 Se2 3.2941(11) 2_566
Ba1 Se4 3.369(2) 2_666
Ba1 Se3 3.4012(13) 2_656
Ba1 Se3 3.6084(11) 1_556
Ba1 Se2 3.6105(19) 1_545
Ba1 Ga 3.8378(12) 2_656
Ba1 Ga 3.8489(14) 2_556
Ba1 Ba2 4.3492(10) 2_666
Ba1 Nd 4.398(2) 1_656
Ba2 Se5 3.2580(12) 2_666
Ba2 Se5 3.3039(11) .
Ba2 Se4 3.3229(11) 2_665
Ba2 Se2 3.3579(15) 1_655
Ba2 Se1 3.3635(11) 1_655
Ba2 Se3 3.458(2) .
Ba2 Se1 3.5174(19) 2_666
Ba2 Se4 3.5319(13) .
Ba2 Ba1 4.3492(10) 2_666
Ba2 Ba1 4.4501(11) 2_656
Nd Se4 2.8690(14) .
Nd Se4 2.8776(10) 2_565
Nd Se2 2.9229(11) 2_565
Nd Se1 2.9367(10) .
Nd Se3 3.0380(11) .
Nd Se3 3.0628(15) 2
Nd Nd 4.1106(11) 2_565
Nd Ba1 4.398(2) 1_454
Ga Se5 2.3474(16) .
Ga Se2 2.4032(12) 1_545
Ga Se1 2.4035(12) .
Ga Se3 2.4840(11) .
Ga Ba1 3.8378(12) 2_656
Ga Ba1 3.8489(14) 2_556
Se1 Ba1 3.2749(15) 2_556
Se1 Ba2 3.3635(11) 1_455
Se1 Ba2 3.5174(19) 2_666
Se2 Ga 2.4032(12) 1_565
Se2 Nd 2.9229(11) 2_565
Se2 Ba1 3.2941(11) 2_566
Se2 Ba2 3.3579(15) 1_455
Se2 Ba1 3.6105(19) 1_565
Se3 Nd 3.0628(15) 2
Se3 Ba1 3.4012(13) 2_656
Se3 Ba1 3.6084(11) 1_554
Se4 Nd 2.8777(10) 2_565
Se4 Ba2 3.3229(11) 2_665
Se4 Ba1 3.369(2) 2_666
Se5 Ba2 3.2580(12) 2_666
Se5 Ba1 3.2893(13) 2_656
