#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:59:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179357 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/54/4325414.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_4325414
loop_
_publ_author_name
'Lei Geng'
'Wen-Dan Cheng'
'Chen-Sheng Lin'
'Wei-Long Zhang'
'Hao Zhang'
'Zhang-Zhen He'
_publ_section_title
;
 Syntheses and Characterization of new Mid-Infrared Transparency
 Compounds: Centric Ba2BiGaS5 and Acentric Ba2BiInS5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5679
_journal_page_last               5686
_journal_paper_doi               10.1021/ic2004358
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba2 Bi In S5'
_chemical_formula_weight         758.78
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2535(17)
_cell_length_b                   18.252(7)
_cell_length_c                   12.685(5)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4642
_cell_measurement_theta_min      3.2117
_cell_volume                     984.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3780
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    28.996
_exptl_absorpt_correction_T_max  0.0977
_exptl_absorpt_correction_T_min  0.0519
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.118
_exptl_crystal_description       slab-shaped
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.517
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.332
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.042(10)
_refine_ls_extinction_coef       0.00102(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1279
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0361
_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)+(0.0101P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                1170
_reflns_number_total             1279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2004358_si_002_2.cif
_cod_data_source_block           b
_cod_database_code               4325414
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 0.0000 0.11174(7) 0.68606(10) 0.0117(3) Uani 1 2 d S
Ba2 Ba 0.0000 0.12944(7) 0.30930(11) 0.0127(3) Uani 1 2 d S
Bi1 Bi 0.0000 0.21783(5) 0.02198(6) 0.0165(3) Uani 1 2 d S
In1 In 0.0000 0.44496(9) 0.44863(13) 0.0160(4) Uani 1 2 d S
S1 S 0.0000 0.0430(4) 0.0509(5) 0.0335(18) Uani 1 2 d S
S2 S 0.0000 0.2843(3) 0.6648(5) 0.0145(13) Uani 1 2 d S
S3 S 0.0000 0.3156(3) 0.3670(4) 0.0164(13) Uani 1 2 d S
S4 S 0.0000 0.3585(3) 0.0000(4) 0.0115(11) Uani 1 2 d S
S5 S 0.0000 0.5039(3) 0.2753(5) 0.0133(11) 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
S S 0.1246 0.1234 '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'
Bi Bi -4.1077 10.2566 '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
S2 Ba1 S5 133.35(9) . 6_455
S2 Ba1 S5 133.35(9) . 6
S5 Ba1 S5 83.22(14) 6_455 6
S2 Ba1 S4 76.67(12) . 6_455
S5 Ba1 S4 86.10(12) 6_455 6_455
S5 Ba1 S4 143.92(14) 6 6_455
S2 Ba1 S4 76.67(12) . 6
S5 Ba1 S4 143.92(14) 6_455 6
S5 Ba1 S4 86.10(12) 6 6
S4 Ba1 S4 82.57(14) 6_455 6
S2 Ba1 S1 143.85(18) . 2
S5 Ba1 S1 67.69(14) 6_455 2
S5 Ba1 S1 67.69(14) 6 2
S4 Ba1 S1 76.36(13) 6_455 2
S4 Ba1 S1 76.36(13) 6 2
S2 Ba1 S3 70.65(12) . 6
S5 Ba1 S3 115.71(14) 6_455 6
S5 Ba1 S3 66.60(13) 6 6
S4 Ba1 S3 147.30(14) 6_455 6
S4 Ba1 S3 90.91(11) 6 6
S1 Ba1 S3 133.17(11) 2 6
S2 Ba1 S3 70.65(12) . 6_455
S5 Ba1 S3 66.60(13) 6_455 6_455
S5 Ba1 S3 115.71(14) 6 6_455
S4 Ba1 S3 90.91(11) 6_455 6_455
S4 Ba1 S3 147.30(14) 6 6_455
S1 Ba1 S3 133.17(11) 2 6_455
S3 Ba1 S3 77.47(12) 6 6_455
S2 Ba1 In1 108.78(10) . 6
S5 Ba1 In1 83.72(9) 6_455 6
S5 Ba1 In1 36.78(11) 6 6
S4 Ba1 In1 169.51(8) 6_455 6
S4 Ba1 In1 107.24(7) 6 6
S1 Ba1 In1 101.92(11) 2 6
S3 Ba1 In1 38.96(10) 6 6
S3 Ba1 In1 82.75(9) 6_455 6
S2 Ba1 In1 108.78(10) . 6_455
S5 Ba1 In1 36.78(11) 6_455 6_455
S5 Ba1 In1 83.72(9) 6 6_455
S4 Ba1 In1 107.24(7) 6_455 6_455
S4 Ba1 In1 169.51(8) 6 6_455
S1 Ba1 In1 101.92(11) 2 6_455
S3 Ba1 In1 82.75(9) 6 6_455
S3 Ba1 In1 38.96(10) 6_455 6_455
In1 Ba1 In1 62.75(4) 6 6_455
S2 Ba1 Ba1 90.0 . 1_455
S5 Ba1 Ba1 48.39(7) 6_455 1_455
S5 Ba1 Ba1 131.61(7) 6 1_455
S4 Ba1 Ba1 48.72(7) 6_455 1_455
S4 Ba1 Ba1 131.28(7) 6 1_455
S1 Ba1 Ba1 90.0 2 1_455
S3 Ba1 Ba1 128.73(6) 6 1_455
S3 Ba1 Ba1 51.27(6) 6_455 1_455
In1 Ba1 Ba1 121.37(2) 6 1_455
In1 Ba1 Ba1 58.63(2) 6_455 1_455
S2 Ba1 Ba1 90.0 . 1_655
S5 Ba1 Ba1 131.61(7) 6_455 1_655
S5 Ba1 Ba1 48.39(7) 6 1_655
S4 Ba1 Ba1 131.28(7) 6_455 1_655
S4 Ba1 Ba1 48.72(7) 6 1_655
S1 Ba1 Ba1 90.0 2 1_655
S3 Ba1 Ba1 51.27(6) 6 1_655
S3 Ba1 Ba1 128.73(6) 6_455 1_655
In1 Ba1 Ba1 58.63(2) 6 1_655
In1 Ba1 Ba1 121.37(2) 6_455 1_655
Ba1 Ba1 Ba1 180.00(10) 1_455 1_655
S5 Ba2 S5 84.72(14) 5_445 5_545
S5 Ba2 S2 80.36(12) 5_445 6_454
S5 Ba2 S2 136.29(15) 5_545 6_454
S5 Ba2 S2 136.29(15) 5_445 6_554
S5 Ba2 S2 80.36(12) 5_545 6_554
S2 Ba2 S2 82.70(14) 6_454 6_554
S5 Ba2 S4 126.58(14) 5_445 6
S5 Ba2 S4 73.03(13) 5_545 6
S2 Ba2 S4 145.91(14) 6_454 6
S2 Ba2 S4 87.58(12) 6_554 6
S5 Ba2 S4 73.03(13) 5_445 6_455
S5 Ba2 S4 126.58(14) 5_545 6_455
S2 Ba2 S4 87.58(12) 6_454 6_455
S2 Ba2 S4 145.91(14) 6_554 6_455
S4 Ba2 S4 82.41(14) 6 6_455
S5 Ba2 S3 137.62(7) 5_445 .
S5 Ba2 S3 137.62(7) 5_545 .
S2 Ba2 S3 69.00(12) 6_454 .
S2 Ba2 S3 69.00(12) 6_554 .
S4 Ba2 S3 77.01(12) 6 .
S4 Ba2 S3 77.01(12) 6_455 .
S5 Ba2 S1 64.03(13) 5_445 .
S5 Ba2 S1 64.03(13) 5_545 .
S2 Ba2 S1 72.50(14) 6_454 .
S2 Ba2 S1 72.50(14) 6_554 .
S4 Ba2 S1 134.82(9) 6 .
S4 Ba2 S1 134.82(9) 6_455 .
S3 Ba2 S1 127.86(14) . .
S5 Ba2 Bi1 99.73(11) 5_445 .
S5 Ba2 Bi1 99.73(11) 5_545 .
S2 Ba2 Bi1 44.06(8) 6_454 .
S2 Ba2 Bi1 44.06(8) 6_554 .
S4 Ba2 Bi1 131.10(8) 6 .
S4 Ba2 Bi1 131.10(8) 6_455 .
S3 Ba2 Bi1 78.29(10) . .
S1 Ba2 Bi1 49.57(11) . .
S5 Ba2 Ba2 132.36(7) 5_445 1_655
S5 Ba2 Ba2 47.64(7) 5_545 1_655
S2 Ba2 Ba2 131.35(7) 6_454 1_655
S2 Ba2 Ba2 48.65(7) 6_554 1_655
S4 Ba2 Ba2 48.80(7) 6 1_655
S4 Ba2 Ba2 131.20(7) 6_455 1_655
S3 Ba2 Ba2 90.0 . 1_655
S1 Ba2 Ba2 90.0 . 1_655
Bi1 Ba2 Ba2 90.0 . 1_655
S5 Ba2 Ba2 47.64(7) 5_445 1_455
S5 Ba2 Ba2 132.36(7) 5_545 1_455
S2 Ba2 Ba2 48.65(7) 6_454 1_455
S2 Ba2 Ba2 131.35(7) 6_554 1_455
S4 Ba2 Ba2 131.20(7) 6 1_455
S4 Ba2 Ba2 48.80(7) 6_455 1_455
S3 Ba2 Ba2 90.0 . 1_455
S1 Ba2 Ba2 90.0 . 1_455
Bi1 Ba2 Ba2 90.0 . 1_455
Ba2 Ba2 Ba2 180.00(10) 1_655 1_455
S5 Ba2 Ba1 43.11(7) 5_445 2_554
S5 Ba2 Ba1 43.11(7) 5_545 2_554
S2 Ba2 Ba1 105.70(11) 6_454 2_554
S2 Ba2 Ba1 105.70(11) 6_554 2_554
S4 Ba2 Ba1 108.38(9) 6 2_554
S4 Ba2 Ba1 108.38(9) 6_455 2_554
S3 Ba2 Ba1 172.62(10) . 2_554
S1 Ba2 Ba1 44.75(10) . 2_554
Bi1 Ba2 Ba1 94.32(4) . 2_554
Ba2 Ba2 Ba1 90.0 1_655 2_554
Ba2 Ba2 Ba1 90.0 1_455 2_554
S4 Bi1 S2 94.79(14) . 6_554
S4 Bi1 S2 94.79(14) . 6_454
S2 Bi1 S2 99.12(19) 6_554 6_454
S4 Bi1 S3 97.65(14) . 6_454
S2 Bi1 S3 167.12(16) 6_554 6_454
S2 Bi1 S3 83.16(12) 6_454 6_454
S4 Bi1 S3 97.65(14) . 6_554
S2 Bi1 S3 83.16(12) 6_554 6_554
S2 Bi1 S3 167.12(16) 6_454 6_554
S3 Bi1 S3 91.89(16) 6_454 6_554
S4 Bi1 Ba2 120.08(13) . .
S2 Bi1 Ba2 53.24(10) 6_554 .
S2 Bi1 Ba2 53.24(10) 6_454 .
S3 Bi1 Ba2 121.59(11) 6_454 .
S3 Bi1 Ba2 121.59(11) 6_554 .
S5 In1 S1 115.30(16) . 6
S5 In1 S1 115.30(15) . 6_455
S1 In1 S1 116.5(3) 6 6_455
S5 In1 S3 92.39(19) . .
S1 In1 S3 106.77(17) 6 .
S1 In1 S3 106.77(17) 6_455 .
S5 In1 Ba1 51.60(10) . 6_454
S1 In1 Ba1 152.60(13) 6 6_454
S1 In1 Ba1 90.13(13) 6_455 6_454
S3 In1 Ba1 55.99(10) . 6_454
S5 In1 Ba1 51.60(10) . 6_554
S1 In1 Ba1 90.13(13) 6 6_554
S1 In1 Ba1 152.60(13) 6_455 6_554
S3 In1 Ba1 55.99(10) . 6_554
Ba1 In1 Ba1 62.75(4) 6_454 6_554
In1 S1 In1 116.5(3) 6_454 6_554
In1 S1 Ba1 110.13(17) 6_454 2_554
In1 S1 Ba1 110.13(17) 6_554 2_554
In1 S1 Ba2 115.42(16) 6_454 .
In1 S1 Ba2 115.42(16) 6_554 .
Ba1 S1 Ba2 84.43(14) 2_554 .
Bi1 S2 Bi1 99.12(19) 6_455 6
Bi1 S2 Ba1 92.39(14) 6_455 .
Bi1 S2 Ba1 92.39(14) 6 .
Bi1 S2 Ba2 151.5(2) 6_455 6
Bi1 S2 Ba2 82.70(6) 6 6
Ba1 S2 Ba2 116.05(14) . 6
Bi1 S2 Ba2 82.70(6) 6_455 6_455
Bi1 S2 Ba2 151.5(2) 6 6_455
Ba1 S2 Ba2 116.05(14) . 6_455
Ba2 S2 Ba2 82.70(14) 6 6_455
In1 S3 Bi1 85.54(14) . 6
In1 S3 Bi1 85.54(14) . 6_455
Bi1 S3 Bi1 91.89(16) 6 6_455
In1 S3 Ba1 85.05(13) . 6_454
Bi1 S3 Ba1 168.14(18) 6 6_454
Bi1 S3 Ba1 94.55(4) 6_455 6_454
In1 S3 Ba1 85.05(13) . 6_554
Bi1 S3 Ba1 94.55(4) 6 6_554
Bi1 S3 Ba1 168.14(18) 6_455 6_554
Ba1 S3 Ba1 77.47(12) 6_454 6_554
In1 S3 Ba2 168.5(2) . .
Bi1 S3 Ba2 86.48(12) 6 .
Bi1 S3 Ba2 86.48(12) 6_455 .
Ba1 S3 Ba2 103.83(14) 6_454 .
Ba1 S3 Ba2 103.83(14) 6_554 .
Bi1 S4 Ba1 95.09(14) . 6_554
Bi1 S4 Ba1 95.09(14) . 6_454
Ba1 S4 Ba1 82.57(14) 6_554 6_454
Bi1 S4 Ba2 98.57(14) . 6_454
Ba1 S4 Ba2 166.34(18) 6_554 6_454
Ba1 S4 Ba2 95.88(5) 6_454 6_454
Bi1 S4 Ba2 98.57(14) . 6_554
Ba1 S4 Ba2 95.88(5) 6_554 6_554
Ba1 S4 Ba2 166.34(18) 6_454 6_554
Ba2 S4 Ba2 82.41(14) 6_454 6_554
In1 S5 Ba2 101.32(16) . 5
In1 S5 Ba2 101.32(16) . 5_455
Ba2 S5 Ba2 84.72(14) 5 5_455
In1 S5 Ba1 91.62(15) . 6_454
Ba2 S5 Ba1 166.9(2) 5 6_454
Ba2 S5 Ba1 94.55(5) 5_455 6_454
In1 S5 Ba1 91.62(15) . 6_554
Ba2 S5 Ba1 94.55(5) 5 6_554
Ba2 S5 Ba1 166.9(2) 5_455 6_554
Ba1 S5 Ba1 83.22(14) 6_454 6_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 S2 3.160(6) .
Ba1 S5 3.203(4) 6_455
Ba1 S5 3.203(4) 6
Ba1 S4 3.223(4) 6_455
Ba1 S4 3.223(4) 6
Ba1 S1 3.304(7) 2
Ba1 S3 3.399(4) 6
Ba1 S3 3.399(4) 6_455
Ba2 S5 3.156(4) 5_445
Ba2 S5 3.156(4) 5_545
Ba2 S2 3.219(4) 6_454
Ba2 S2 3.219(5) 6_554
Ba2 S4 3.229(4) 6
Ba2 S4 3.229(4) 6_455
Ba2 S3 3.476(6) .
Ba2 S1 3.638(7) .
Ba2 Bi1 3.986(2) .
Bi1 S4 2.582(5) .
Bi1 S2 2.794(4) 6_554
Bi1 S2 2.794(4) 6_454
Bi1 S3 2.959(4) 6_454
Bi1 S3 2.959(4) 6_554
In1 S5 2.447(6) .
In1 S1 2.501(4) 6
In1 S1 2.501(4) 6_455
In1 S3 2.578(6) .
S1 In1 2.501(4) 6_454
S1 In1 2.501(4) 6_554
S1 Ba1 3.304(7) 2_554
S2 Bi1 2.794(4) 6_455
S2 Bi1 2.794(4) 6
S2 Ba2 3.219(4) 6
S2 Ba2 3.219(4) 6_455
S3 Bi1 2.959(4) 6
S3 Bi1 2.959(4) 6_455
S3 Ba1 3.399(4) 6_454
S3 Ba1 3.399(4) 6_554
S4 Ba1 3.223(4) 6_554
S4 Ba1 3.223(4) 6_454
S4 Ba2 3.229(4) 6_454
S4 Ba2 3.229(4) 6_554
S5 Ba2 3.156(4) 5
S5 Ba2 3.156(4) 5_455
S5 Ba1 3.203(4) 6_454
S5 Ba1 3.203(4) 6_554
