#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:46:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180482 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215114.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_7215114
loop_
_publ_author_name
'Lin, Chen-Sheng'
'Luo, Zhong-Zhen'
'Cheng, Wen-Dan'
'Zhang, Hao'
'Zhang, Wei-Long'
_publ_section_title
;
 Design of SHG materials with mid-infrared transparency based on genetic
 engineering for Ba2BiInA5 (A = Se, Te)
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              21713
_journal_paper_doi               10.1039/c2jm34775j
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'Ba2 Bi In Se5'
_chemical_formula_weight         993.26
_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                   4.328(4)
_cell_length_b                   19.117(16)
_cell_length_c                   13.181(10)
_cell_measurement_reflns_used    1570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      2.1307
_cell_volume                     1090.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Saturn70
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4330
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         762
_exptl_absorpt_coefficient_mu    41.915
_exptl_absorpt_correction_T_max  0.015
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.314
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.990(9)
_refine_ls_extinction_coef       0.000196(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.648
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.648
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                1161
_reflns_number_total             1421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm34775j.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Cmc21
_cod_database_code               7215114
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
Bi1 Bi 0.0000 0.28202(4) 0.30850(5) 0.01569(19) Uani 1 2 d S
Ba2 Ba -1.0000 0.38718(6) 0.64467(8) 0.0133(3) Uani 1 2 d S
Se3 Se -0.5000 0.28372(10) 0.16318(15) 0.0142(5) Uani 1 2 d S
Se4 Se -0.5000 0.50353(10) 0.55733(15) 0.0124(4) Uani 1 2 d S
In1 In -0.5000 0.44085(7) 0.38726(10) 0.0131(3) Uani 1 2 d S
Se8 Se 0.0000 0.45556(10) 0.27720(14) 0.0141(5) Uani 1 2 d S
Ba1 Ba -1.0000 0.62839(6) 0.52042(9) 0.0141(3) Uani 1 2 d S
Se1 Se 0.0000 0.14128(9) 0.33019(14) 0.0125(4) Uani 1 2 d S
Se2 Se -0.5000 0.31235(10) 0.46567(14) 0.0154(5) 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'
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
Se1 Bi1 Se3 94.66(5) . .
Se1 Bi1 Se3 94.66(5) . 1_655
Se3 Bi1 Se3 96.97(9) . 1_655
Se1 Bi1 Se2 96.73(5) . 1_655
Se3 Bi1 Se2 168.19(6) . 1_655
Se3 Bi1 Se2 85.23(7) 1_655 1_655
Se1 Bi1 Se2 96.73(5) . .
Se3 Bi1 Se2 85.23(7) . .
Se3 Bi1 Se2 168.19(6) 1_655 .
Se2 Bi1 Se2 90.34(8) 1_655 .
Se1 Bi1 Ba1 120.35(5) . 2_464
Se3 Bi1 Ba1 52.50(5) . 2_464
Se3 Bi1 Ba1 52.50(5) 1_655 2_464
Se2 Bi1 Ba1 122.73(5) 1_655 2_464
Se2 Bi1 Ba1 122.73(5) . 2_464
Se3 Ba2 Se4 134.11(5) 6_355 .
Se3 Ba2 Se4 134.11(5) 6_355 1_455
Se4 Ba2 Se4 81.66(8) . 1_455
Se3 Ba2 Se1 77.35(4) 6_355 6_455
Se4 Ba2 Se1 86.56(6) . 6_455
Se4 Ba2 Se1 142.63(6) 1_455 6_455
Se3 Ba2 Se1 77.35(4) 6_355 6_355
Se4 Ba2 Se1 142.63(6) . 6_355
Se4 Ba2 Se1 86.56(6) 1_455 6_355
Se1 Ba2 Se1 81.64(8) 6_455 6_355
Se3 Ba2 Se8 145.57(7) 6_355 2_465
Se4 Ba2 Se8 66.03(6) . 2_465
Se4 Ba2 Se8 66.03(6) 1_455 2_465
Se1 Ba2 Se8 76.76(5) 6_455 2_465
Se1 Ba2 Se8 76.76(5) 6_355 2_465
Se3 Ba2 Se2 69.10(5) 6_355 1_455
Se4 Ba2 Se2 116.33(7) . 1_455
Se4 Ba2 Se2 68.69(7) 1_455 1_455
Se1 Ba2 Se2 146.45(6) 6_455 1_455
Se1 Ba2 Se2 91.52(7) 6_355 1_455
Se8 Ba2 Se2 133.69(4) 2_465 1_455
Se3 Ba2 Se2 69.10(5) 6_355 .
Se4 Ba2 Se2 68.69(7) . .
Se4 Ba2 Se2 116.33(7) 1_455 .
Se1 Ba2 Se2 91.52(7) 6_455 .
Se1 Ba2 Se2 146.45(6) 6_355 .
Se8 Ba2 Se2 133.69(4) 2_465 .
Se2 Ba2 Se2 76.21(7) 1_455 .
Se3 Ba2 Ba2 90.0 6_355 1_455
Se4 Ba2 Ba2 130.83(4) . 1_455
Se4 Ba2 Ba2 49.17(4) 1_455 1_455
Se1 Ba2 Ba2 130.82(4) 6_455 1_455
Se1 Ba2 Ba2 49.18(4) 6_355 1_455
Se8 Ba2 Ba2 90.0 2_465 1_455
Se2 Ba2 Ba2 51.89(4) 1_455 1_455
Se2 Ba2 Ba2 128.11(4) . 1_455
Se3 Ba2 Ba2 90.0 6_355 1_655
Se4 Ba2 Ba2 49.17(4) . 1_655
Se4 Ba2 Ba2 130.83(4) 1_455 1_655
Se1 Ba2 Ba2 49.18(4) 6_455 1_655
Se1 Ba2 Ba2 130.82(4) 6_355 1_655
Se8 Ba2 Ba2 90.0 2_465 1_655
Se2 Ba2 Ba2 128.11(4) 1_455 1_655
Se2 Ba2 Ba2 51.89(4) . 1_655
Ba2 Ba2 Ba2 180.0 1_455 1_655
Bi1 Se3 Bi1 96.97(9) . 1_455
Bi1 Se3 Ba2 92.19(5) . 6_354
Bi1 Se3 Ba2 92.19(5) 1_455 6_354
Bi1 Se3 Ba1 150.27(7) . 2_364
Bi1 Se3 Ba1 83.88(6) 1_455 2_364
Ba2 Se3 Ba1 117.51(6) 6_354 2_364
Bi1 Se3 Ba1 83.88(6) . 2_464
Bi1 Se3 Ba1 150.27(7) 1_455 2_464
Ba2 Se3 Ba1 117.51(6) 6_354 2_464
Ba1 Se3 Ba1 81.25(8) 2_364 2_464
In1 Se4 Ba1 102.34(7) . 1_655
In1 Se4 Ba1 102.34(7) . .
Ba1 Se4 Ba1 83.23(8) 1_655 .
In1 Se4 Ba2 89.42(7) . .
Ba1 Se4 Ba2 168.07(7) 1_655 .
Ba1 Se4 Ba2 96.32(7) . .
In1 Se4 Ba2 89.42(7) . 1_655
Ba1 Se4 Ba2 96.32(7) 1_655 1_655
Ba1 Se4 Ba2 168.07(7) . 1_655
Ba2 Se4 Ba2 81.66(8) . 1_655
Se4 In1 Se8 115.96(6) . 1_455
Se4 In1 Se8 115.96(6) . .
Se8 In1 Se8 111.35(10) 1_455 .
Se4 In1 Se2 95.31(9) . .
Se8 In1 Se2 108.27(6) 1_455 .
Se8 In1 Se2 108.27(6) . .
In1 Se8 In1 111.35(10) 1_655 .
In1 Se8 Ba2 111.77(6) 1_655 2_464
In1 Se8 Ba2 111.77(6) . 2_464
In1 Se8 Ba1 117.02(6) 1_655 2_464
In1 Se8 Ba1 117.02(6) . 2_464
Ba2 Se8 Ba1 85.21(7) 2_464 2_464
Se4 Ba1 Se4 83.23(8) 1_455 .
Se4 Ba1 Se1 74.59(6) 1_455 5_355
Se4 Ba1 Se1 126.85(6) . 5_355
Se4 Ba1 Se1 126.85(6) 1_455 5_455
Se4 Ba1 Se1 74.59(6) . 5_455
Se1 Ba1 Se1 81.32(8) 5_355 5_455
Se4 Ba1 Se3 135.91(7) 1_455 2_465
Se4 Ba1 Se3 81.57(7) . 2_465
Se1 Ba1 Se3 144.50(6) 5_355 2_465
Se1 Ba1 Se3 88.03(7) 5_455 2_465
Se4 Ba1 Se3 81.57(7) 1_455 2_365
Se4 Ba1 Se3 135.91(7) . 2_365
Se1 Ba1 Se3 88.03(7) 5_355 2_365
Se1 Ba1 Se3 144.50(6) 5_455 2_365
Se3 Ba1 Se3 81.25(8) 2_465 2_365
Se4 Ba1 Se2 138.38(4) 1_455 5_455
Se4 Ba1 Se2 138.38(4) . 5_455
Se1 Ba1 Se2 77.03(4) 5_355 5_455
Se1 Ba1 Se2 77.03(4) 5_455 5_455
Se3 Ba1 Se2 67.58(5) 2_465 5_455
Se3 Ba1 Se2 67.58(5) 2_365 5_455
Se4 Ba1 Se8 63.34(5) 1_455 2_465
Se4 Ba1 Se8 63.34(5) . 2_465
Se1 Ba1 Se8 135.56(4) 5_355 2_465
Se1 Ba1 Se8 135.56(4) 5_455 2_465
Se3 Ba1 Se8 72.85(7) 2_465 2_465
Se3 Ba1 Se8 72.85(6) 2_365 2_465
Se2 Ba1 Se8 126.97(6) 5_455 2_465
Se4 Ba1 Bi1 99.50(5) 1_455 2_465
Se4 Ba1 Bi1 99.50(5) . 2_465
Se1 Ba1 Bi1 131.12(5) 5_355 2_465
Se1 Ba1 Bi1 131.12(5) 5_455 2_465
Se3 Ba1 Bi1 43.62(4) 2_465 2_465
Se3 Ba1 Bi1 43.62(4) 2_365 2_465
Se2 Ba1 Bi1 77.32(5) 5_455 2_465
Se8 Ba1 Bi1 49.65(6) 2_465 2_465
Se4 Ba1 Ba1 48.38(4) 1_455 1_455
Se4 Ba1 Ba1 131.62(4) . 1_455
Se1 Ba1 Ba1 49.34(4) 5_355 1_455
Se1 Ba1 Ba1 130.66(4) 5_455 1_455
Se3 Ba1 Ba1 130.62(4) 2_465 1_455
Se3 Ba1 Ba1 49.38(4) 2_365 1_455
Se2 Ba1 Ba1 90.0 5_455 1_455
Se8 Ba1 Ba1 90.0 2_465 1_455
Bi1 Ba1 Ba1 90.0 2_465 1_455
Se4 Ba1 Ba1 131.62(4) 1_455 1_655
Se4 Ba1 Ba1 48.38(4) . 1_655
Se1 Ba1 Ba1 130.66(4) 5_355 1_655
Se1 Ba1 Ba1 49.34(4) 5_455 1_655
Se3 Ba1 Ba1 49.38(4) 2_465 1_655
Se3 Ba1 Ba1 130.62(4) 2_365 1_655
Se2 Ba1 Ba1 90.0 5_455 1_655
Se8 Ba1 Ba1 90.0 2_465 1_655
Bi1 Ba1 Ba1 90.0 2_465 1_655
Ba1 Ba1 Ba1 180.0 1_455 1_655
Bi1 Se1 Ba2 94.90(5) . 6_354
Bi1 Se1 Ba2 94.90(5) . 6_454
Ba2 Se1 Ba2 81.64(8) 6_354 6_454
Bi1 Se1 Ba1 98.83(5) . 5_645
Ba2 Se1 Ba1 166.27(6) 6_354 5_645
Ba2 Se1 Ba1 96.87(7) 6_454 5_645
Bi1 Se1 Ba1 98.83(5) . 5_545
Ba2 Se1 Ba1 96.87(7) 6_354 5_545
Ba2 Se1 Ba1 166.27(6) 6_454 5_545
Ba1 Se1 Ba1 81.32(8) 5_645 5_545
In1 Se2 Bi1 84.95(6) . 1_455
In1 Se2 Bi1 84.95(6) . .
Bi1 Se2 Bi1 90.34(8) 1_455 .
In1 Se2 Ba2 83.39(7) . 1_655
Bi1 Se2 Ba2 166.41(7) 1_455 1_655
Bi1 Se2 Ba2 95.55(6) . 1_655
In1 Se2 Ba2 83.39(7) . .
Bi1 Se2 Ba2 95.55(6) 1_455 .
Bi1 Se2 Ba2 166.41(7) . .
Ba2 Se2 Ba2 76.21(7) 1_655 .
In1 Se2 Ba1 168.78(8) . 5_545
Bi1 Se2 Ba1 87.15(5) 1_455 5_545
Bi1 Se2 Ba1 87.15(5) . 5_545
Ba2 Se2 Ba1 105.33(6) 1_655 5_545
Ba2 Se2 Ba1 105.33(6) . 5_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Se1 2.706(3) .
Bi1 Se3 2.890(2) .
Bi1 Se3 2.890(2) 1_655
Bi1 Se2 3.051(2) 1_655
Bi1 Se2 3.051(2) .
Bi1 Ba1 4.166(3) 2_464
Ba2 Se3 3.276(4) 6_355
Ba2 Se4 3.310(2) .
Ba2 Se4 3.310(2) 1_455
Ba2 Se1 3.310(2) 6_455
Ba2 Se1 3.310(2) 6_355
Ba2 Se8 3.477(3) 2_465
Ba2 Se2 3.507(2) 1_455
Ba2 Se2 3.507(2) .
Ba2 Ba2 4.328(4) 1_455
Ba2 Ba2 4.328(4) 1_655
Se3 Bi1 2.890(2) 1_455
Se3 Ba2 3.276(4) 6_354
Se3 Ba1 3.324(2) 2_364
Se3 Ba1 3.324(2) 2_464
Se4 In1 2.542(3) .
Se4 Ba1 3.258(3) 1_655
Se4 Ba1 3.258(3) .
Se4 Ba2 3.310(2) 1_655
In1 Se8 2.620(2) 1_455
In1 Se8 2.620(2) .
In1 Se2 2.665(3) .
Se8 In1 2.620(2) 1_655
Se8 Ba2 3.477(3) 2_464
Se8 Ba1 3.746(3) 2_464
Ba1 Se4 3.258(3) 1_455
Ba1 Se1 3.321(2) 5_355
Ba1 Se1 3.321(2) 5_455
Ba1 Se3 3.324(2) 2_465
Ba1 Se3 3.324(2) 2_365
Ba1 Se2 3.590(4) 5_455
Ba1 Se8 3.746(3) 2_465
Ba1 Bi1 4.166(3) 2_465
Ba1 Ba1 4.328(4) 1_455
Ba1 Ba1 4.328(4) 1_655
Se1 Ba2 3.310(2) 6_354
Se1 Ba2 3.310(2) 6_454
Se1 Ba1 3.321(2) 5_645
Se1 Ba1 3.321(2) 5_545
Se2 Bi1 3.051(2) 1_455
Se2 Ba2 3.507(2) 1_655
Se2 Ba1 3.590(4) 5_545
