#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:53:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179398 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/95/4329515.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_4329515
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 Gd Se5'
_chemical_formula_weight         896.45
_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                103.65(3)
_cell_angle_beta                 103.02(3)
_cell_angle_gamma                107.52(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2834(15)
_cell_length_b                   8.7062(17)
_cell_length_c                   9.4079(19)
_cell_measurement_reflns_used    2187
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.9763
_cell_measurement_theta_min      2.3514
_cell_volume                     523.8(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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0687
_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       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6725
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    33.506
_exptl_absorpt_correction_T_max  0.098
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.684
_exptl_crystal_description       chunk
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.1870
_exptl_crystal_size_mid          0.1110
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         2.352
_refine_diff_density_min         -3.494
_refine_diff_density_rms         0.480
_refine_ls_extinction_coef       0.00265(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0350
_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          0.0713
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                2668
_reflns_number_total             3260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300604a_si_001_04.cif
_cod_data_source_block           Ba2GaGdSe5
_cod_original_cell_volume        523.78(26)
_cod_database_code               4329515
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 0.36613(6) 0.02193(5) 0.70929(5) 0.00581(10) Uani 1 1 d
Ba2 Ba 0.65946(6) 0.49021(5) 0.29432(5) 0.00590(10) Uani 1 1 d
Gd Gd 0.00243(5) 0.26880(5) 0.00219(4) 0.00487(9) Uani 1 1 d
Ga Ga 0.19552(11) 0.12886(10) 0.31334(10) 0.00475(17) Uani 1 1 d
Se1 Se 0.01227(10) 0.31658(9) 0.31847(9) 0.00560(15) Uani 1 1 d
Se2 Se 0.01729(10) 0.84882(9) 0.31576(9) 0.00573(15) Uani 1 1 d
Se3 Se 0.29153(10) 0.09266(9) 0.07448(9) 0.00521(15) Uani 1 1 d
Se4 Se 0.29945(10) 0.59060(9) 0.05584(9) 0.00521(15) Uani 1 1 d
Se5 Se 0.51249(10) 0.25961(9) 0.50810(8) 0.00482(15) 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'
Gd Gd -0.1653 3.9035 '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 85.94(3) . 2_656
Se5 Ba1 Se1 140.52(3) . 2_556
Se5 Ba1 Se1 83.16(3) 2_656 2_556
Se5 Ba1 Se2 86.44(3) . 2_566
Se5 Ba1 Se2 137.41(3) 2_656 2_566
Se1 Ba1 Se2 76.66(3) 2_556 2_566
Se5 Ba1 Se4 69.90(3) . 2_666
Se5 Ba1 Se4 123.93(3) 2_656 2_666
Se1 Ba1 Se4 144.75(3) 2_556 2_666
Se2 Ba1 Se4 92.05(3) 2_566 2_666
Se5 Ba1 Se3 119.24(3) . 2_656
Se5 Ba1 Se3 68.72(3) 2_656 2_656
Se1 Ba1 Se3 91.62(4) 2_556 2_656
Se2 Ba1 Se3 147.56(3) 2_566 2_656
Se4 Ba1 Se3 80.19(4) 2_666 2_656
Se5 Ba1 Se3 135.32(3) . 1_556
Se5 Ba1 Se3 135.25(3) 2_656 1_556
Se1 Ba1 Se3 73.27(4) 2_556 1_556
Se2 Ba1 Se3 73.25(3) 2_566 1_556
Se4 Ba1 Se3 71.51(4) 2_666 1_556
Se3 Ba1 Se3 74.41(3) 2_656 1_556
Se5 Ba1 Se2 69.14(4) . 1_545
Se5 Ba1 Se2 69.15(3) 2_656 1_545
Se1 Ba1 Se2 71.51(4) 2_556 1_545
Se2 Ba1 Se2 68.98(3) 2_566 1_545
Se4 Ba1 Se2 135.54(4) 2_666 1_545
Se3 Ba1 Se2 136.06(3) 2_656 1_545
Se3 Ba1 Se2 132.89(3) 1_556 1_545
Se5 Ba1 Ga 87.90(3) . 2_656
Se5 Ba1 Ga 37.58(3) 2_656 2_656
Se1 Ba1 Ga 105.25(3) 2_556 2_656
Se2 Ba1 Ga 172.87(2) 2_566 2_656
Se4 Ba1 Ga 90.09(3) 2_666 2_656
Se3 Ba1 Ga 39.57(2) 2_656 2_656
Se3 Ba1 Ga 113.87(3) 1_556 2_656
Se2 Ba1 Ga 104.89(3) 1_545 2_656
Se5 Ba1 Ga 118.31(3) . 2_556
Se5 Ba1 Ga 114.58(4) 2_656 2_556
Se1 Ba1 Ga 38.39(3) 2_556 2_556
Se2 Ba1 Ga 38.38(2) 2_566 2_556
Se4 Ba1 Ga 121.46(4) 2_666 2_556
Se3 Ba1 Ga 122.44(3) 2_656 2_556
Se3 Ba1 Ga 66.29(4) 1_556 2_556
Se2 Ba1 Ga 66.64(4) 1_545 2_556
Ga Ba1 Ga 143.52(3) 2_656 2_556
Se5 Ba1 Ba2 48.41(2) . 2_666
Se5 Ba1 Ba2 134.04(2) 2_656 2_666
Se1 Ba1 Ba2 126.53(3) 2_556 2_666
Se2 Ba1 Ba2 49.88(3) 2_566 2_666
Se4 Ba1 Ba2 52.67(3) 2_666 2_666
Se3 Ba1 Ba2 132.84(4) 2_656 2_666
Se3 Ba1 Ba2 89.89(3) 1_556 2_666
Se2 Ba1 Ba2 86.77(4) 1_545 2_666
Ga Ba1 Ba2 127.69(3) 2_656 2_666
Ga Ba1 Ba2 88.23(3) 2_556 2_666
Se5 Ba1 Gd 83.81(3) . 1_656
Se5 Ba1 Gd 88.96(4) 2_656 1_656
Se1 Ba1 Gd 133.58(3) 2_556 1_656
Se2 Ba1 Gd 131.62(3) 2_566 1_656
Se4 Ba1 Gd 40.35(3) 2_666 1_656
Se3 Ba1 Gd 43.68(2) 2_656 1_656
Se3 Ba1 Gd 81.19(3) 1_556 1_656
Se2 Ba1 Gd 145.75(3) 1_545 1_656
Ga Ba1 Gd 51.82(3) 2_656 1_656
Ga Ba1 Gd 147.47(2) 2_556 1_656
Ba2 Ba1 Gd 90.69(4) 2_666 1_656
Se5 Ba2 Se5 81.84(3) 2_666 .
Se5 Ba2 Se4 134.68(3) 2_666 2_665
Se5 Ba2 Se4 135.44(3) . 2_665
Se5 Ba2 Se2 85.39(3) 2_666 1_655
Se5 Ba2 Se2 141.51(3) . 1_655
Se4 Ba2 Se2 76.52(4) 2_665 1_655
Se5 Ba2 Se1 144.22(3) 2_666 1_655
Se5 Ba2 Se1 82.04(3) . 1_655
Se4 Ba2 Se1 76.82(3) 2_665 1_655
Se2 Ba2 Se1 87.70(3) 1_655 1_655
Se5 Ba2 Se3 113.35(3) 2_666 .
Se5 Ba2 Se3 67.78(3) . .
Se4 Ba2 Se3 73.19(4) 2_665 .
Se2 Ba2 Se3 149.42(3) 1_655 .
Se1 Ba2 Se3 89.42(3) 1_655 .
Se5 Ba2 Se4 67.84(3) 2_666 .
Se5 Ba2 Se4 118.99(3) . .
Se4 Ba2 Se4 70.51(3) 2_665 .
Se2 Ba2 Se4 88.68(4) 1_655 .
Se1 Ba2 Se4 147.07(3) 1_655 .
Se3 Ba2 Se4 77.49(4) . .
Se5 Ba2 Se1 70.09(3) 2_666 2_666
Se5 Ba2 Se1 69.41(3) . 2_666
Se4 Ba2 Se1 137.75(3) 2_665 2_666
Se2 Ba2 Se1 72.11(4) 1_655 2_666
Se1 Ba2 Se1 74.38(3) 1_655 2_666
Se3 Ba2 Se1 135.83(4) . 2_666
Se4 Ba2 Se1 134.80(3) . 2_666
Se5 Ba2 Ba1 48.05(2) 2_666 2_666
Se5 Ba2 Ba1 129.89(3) . 2_666
Se4 Ba2 Ba1 90.78(3) 2_665 2_666
Se2 Ba2 Ba1 48.94(2) 1_655 2_666
Se1 Ba2 Ba1 136.64(3) 1_655 2_666
Se3 Ba2 Ba1 126.88(3) . 2_666
Se4 Ba2 Ba1 49.59(3) . 2_666
Se1 Ba2 Ba1 89.46(4) 2_666 2_666
Se5 Ba2 Ba1 129.35(3) 2_666 2_656
Se5 Ba2 Ba1 47.80(2) . 2_656
Se4 Ba2 Ba1 90.21(3) 2_665 2_656
Se2 Ba2 Ba1 135.51(2) 1_655 2_656
Se1 Ba2 Ba1 47.82(3) 1_655 2_656
Se3 Ba2 Ba1 49.43(2) . 2_656
Se4 Ba2 Ba1 126.90(4) . 2_656
Se1 Ba2 Ba1 92.75(4) 2_666 2_656
Ba1 Ba2 Ba1 175.523(15) 2_666 2_656
Se4 Gd Se4 88.67(3) . 2_565
Se4 Gd Se2 92.30(5) . 2_565
Se4 Gd Se2 94.90(4) 2_565 2_565
Se4 Gd Se1 96.94(5) . .
Se4 Gd Se1 92.43(4) 2_565 .
Se2 Gd Se1 168.33(3) 2_565 .
Se4 Gd Se3 96.85(3) . .
Se4 Gd Se3 173.78(2) 2_565 .
Se2 Gd Se3 87.75(4) 2_565 .
Se1 Gd Se3 84.09(3) . .
Se4 Gd Se3 173.94(2) . 2
Se4 Gd Se3 95.77(3) 2_565 2
Se2 Gd Se3 83.23(4) 2_565 2
Se1 Gd Se3 87.02(5) . 2
Se3 Gd Se3 78.94(3) . 2
Se4 Gd Gd 44.42(2) . 2_565
Se4 Gd Gd 44.25(3) 2_565 2_565
Se2 Gd Gd 95.04(4) 2_565 2_565
Se1 Gd Gd 96.55(4) . 2_565
Se3 Gd Gd 141.20(3) . 2_565
Se3 Gd Gd 139.85(2) 2 2_565
Se4 Gd Ba1 131.46(3) . 1_454
Se4 Gd Ba1 50.21(3) 2_565 1_454
Se2 Gd Ba1 70.56(4) 2_565 1_454
Se1 Gd Ba1 107.83(4) . 1_454
Se3 Gd Ba1 126.09(3) . 1_454
Se3 Gd Ba1 50.67(3) 2 1_454
Gd Gd Ba1 90.81(4) 2_565 1_454
Se5 Ga Se1 110.84(5) . .
Se5 Ga Se2 110.99(5) . 1_545
Se1 Ga Se2 116.29(4) . 1_545
Se5 Ga Se3 102.53(5) . .
Se1 Ga Se3 108.02(5) . .
Se2 Ga Se3 107.13(5) 1_545 .
Se5 Ga Ba1 58.30(3) . 2_656
Se1 Ga Ba1 157.95(4) . 2_656
Se2 Ga Ba1 85.71(4) 1_545 2_656
Se3 Ga Ba1 60.72(3) . 2_656
Se5 Ga Ba1 136.98(4) . 2_556
Se1 Ga Ba1 58.13(3) . 2_556
Se2 Ga Ba1 58.37(4) 1_545 2_556
Se3 Ga Ba1 120.50(5) . 2_556
Ba1 Ga Ba1 143.52(3) 2_656 2_556
Ga Se1 Gd 85.02(4) . .
Ga Se1 Ba1 83.49(3) . 2_556
Gd Se1 Ba1 103.15(5) . 2_556
Ga Se1 Ba2 166.16(4) . 1_455
Gd Se1 Ba2 94.43(4) . 1_455
Ba1 Se1 Ba2 83.18(3) 2_556 1_455
Ga Se1 Ba2 82.43(4) . 2_666
Gd Se1 Ba2 142.98(3) . 2_666
Ba1 Se1 Ba2 109.79(4) 2_556 2_666
Ba2 Se1 Ba2 105.62(3) 1_455 2_666
Ga Se2 Gd 86.01(5) 1_565 2_565
Ga Se2 Ba1 83.25(4) 1_565 2_566
Gd Se2 Ba1 102.25(4) 2_565 2_566
Ga Se2 Ba2 164.20(4) 1_565 1_455
Gd Se2 Ba2 94.65(5) 2_565 1_455
Ba1 Se2 Ba2 81.18(3) 2_566 1_455
Ga Se2 Ba1 81.83(5) 1_565 1_565
Gd Se2 Ba1 142.75(3) 2_565 1_565
Ba1 Se2 Ba1 111.02(3) 2_566 1_565
Ba2 Se2 Ba1 106.31(4) 1_455 1_565
Ga Se3 Gd 81.15(4) . .
Ga Se3 Gd 81.44(4) . 2
Gd Se3 Gd 101.06(3) . 2
Ga Se3 Ba1 79.71(3) . 2_656
Gd Se3 Ba1 158.52(3) . 2_656
Gd Se3 Ba1 85.65(4) 2 2_656
Ga Se3 Ba2 81.16(4) . .
Gd Se3 Ba2 87.72(3) . .
Gd Se3 Ba2 159.03(3) 2 .
Ba1 Se3 Ba2 79.81(4) 2_656 .
Ga Se3 Ba1 173.20(3) . 1_554
Gd Se3 Ba1 94.29(3) . 1_554
Gd Se3 Ba1 94.58(4) 2 1_554
Ba1 Se3 Ba1 105.59(3) 2_656 1_554
Ba2 Se3 Ba1 103.80(4) . 1_554
Gd Se4 Gd 91.33(3) . 2_565
Gd Se4 Ba2 96.48(5) . 2_665
Gd Se4 Ba2 96.32(4) 2_565 2_665
Gd Se4 Ba1 151.79(3) . 2_666
Gd Se4 Ba1 89.44(4) 2_565 2_666
Ba2 Se4 Ba1 111.45(4) 2_665 2_666
Gd Se4 Ba2 89.67(4) . .
Gd Se4 Ba2 153.89(3) 2_565 .
Ba2 Se4 Ba2 109.49(3) 2_665 .
Ba1 Se4 Ba2 77.74(4) 2_666 .
Ga Se5 Ba1 92.24(4) . .
Ga Se5 Ba2 90.14(4) . 2_666
Ba1 Se5 Ba2 83.54(3) . 2_666
Ga Se5 Ba1 84.12(4) . 2_656
Ba1 Se5 Ba1 94.06(3) . 2_656
Ba2 Se5 Ba1 173.69(3) 2_666 2_656
Ga Se5 Ba2 86.92(4) . .
Ba1 Se5 Ba2 178.11(3) . .
Ba2 Se5 Ba2 98.16(3) 2_666 .
Ba1 Se5 Ba2 84.17(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 3.2297(12) .
Ba1 Se5 3.2750(13) 2_656
Ba1 Se1 3.2821(16) 2_556
Ba1 Se2 3.2926(11) 2_566
Ba1 Se4 3.362(2) 2_666
Ba1 Se3 3.3941(13) 2_656
Ba1 Se3 3.5387(12) 1_556
Ba1 Se2 3.6408(19) 1_545
Ba1 Ga 3.8288(12) 2_656
Ba1 Ga 3.8400(14) 2_556
Ba1 Ba2 4.3149(10) 2_666
Ba1 Gd 4.375(2) 1_656
Ba2 Se5 3.2477(12) 2_666
Ba2 Se5 3.2870(12) .
Ba2 Se4 3.3035(12) 2_665
Ba2 Se2 3.3388(16) 1_655
Ba2 Se1 3.3432(11) 1_655
Ba2 Se3 3.461(2) .
Ba2 Se4 3.5110(14) .
Ba2 Se1 3.5464(19) 2_666
Ba2 Ba1 4.3149(10) 2_666
Ba2 Ba1 4.3980(10) 2_656
Gd Se4 2.8241(14) .
Gd Se4 2.8330(11) 2_565
Gd Se2 2.8790(12) 2_565
Gd Se1 2.8868(11) .
Gd Se3 3.0065(11) .
Gd Se3 3.0305(15) 2
Gd Gd 4.0464(11) 2_565
Gd Ba1 4.375(2) 1_454
Ga Se5 2.3473(16) .
Ga Se1 2.3999(12) .
Ga Se2 2.4008(13) 1_545
Ga Se3 2.4789(13) .
Ga Ba1 3.8288(12) 2_656
Ga Ba1 3.8400(14) 2_556
Se1 Ba1 3.2821(16) 2_556
Se1 Ba2 3.3432(11) 1_455
Se1 Ba2 3.5464(19) 2_666
Se2 Ga 2.4008(13) 1_565
Se2 Gd 2.8790(12) 2_565
Se2 Ba1 3.2926(11) 2_566
Se2 Ba2 3.3388(16) 1_455
Se2 Ba1 3.6408(19) 1_565
Se3 Gd 3.0305(15) 2
Se3 Ba1 3.3941(13) 2_656
Se3 Ba1 3.5387(12) 1_554
Se4 Gd 2.8330(11) 2_565
Se4 Ba2 3.3035(12) 2_665
Se4 Ba1 3.362(2) 2_666
Se5 Ba2 3.2477(12) 2_666
Se5 Ba1 3.2750(13) 2_656
