#------------------------------------------------------------------------------
#$Date: 2021-06-14 12:35:43 +0300 (Mon, 14 Jun 2021) $
#$Revision: 266438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/34/1563408.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_1563408
loop_
_publ_author_name
'Chen, Kuei-Bo'
'Lee, Chi-Shen'
_publ_section_title
;
 Synthesis and phase width of new quaternary selenides
 PbxSn6−xBi2Se9 (x=0--4.36)
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2616
_journal_page_last               2622
_journal_paper_doi               10.1016/j.jssc.2010.08.034
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'Bi2 Se9 Sn6'
_chemical_formula_sum            'Bi2 Se9 Sn6'
_chemical_formula_weight         1840.74
_chemical_name_systematic        'tin bismuth selenium (6/2/9)'
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2058(18)
_cell_length_b                   13.903(6)
_cell_length_c                   32.120(13)
_cell_measurement_reflns_used    1272
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.54
_cell_volume                     1878.2(14)
_computing_cell_refinement       'Bruker Smart Apex'
_computing_data_collection       'Bruker Smart Apex'
_computing_data_reduction        'Bruker Smart Apex'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            4772
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    43.925
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.405856
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 The absorption correction used the SADABS program. 
 Sheldric, G. M. (1996). SADABS. Bruker Area Detector 
 Absorption Correction Software. University of Gottingen, Germany. 
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.901
_refine_diff_density_min         -3.611
_refine_diff_density_rms         0.989
_refine_ls_extinction_coef       0.00038(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0938
_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)+(0.1204P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2685
_refine_ls_wR_factor_ref         0.2877
_reflns_number_gt                707
_reflns_number_total             1272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2616.cif
_cod_data_source_block           Sn6Bi2Se9
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_bond_publ_flag' value 'No' was changed to 'no' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (22 times).

data item '_geom_bond_publ_flag' value 'Yes' was changed to 'yes' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (25 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1563408
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.0000 0.0000 0.5000 0.0252(9) Uani 0.40 4 d SP . .
Sn1 Sn 0.0000 0.0000 0.5000 0.0252(9) Uani 0.60 4 d SP . .
Sn2 Sn -0.5000 -0.2296(2) 0.44257(8) 0.0242(8) Uani 1 2 d S . .
Bi3 Bi -0.5000 -0.04467(15) 0.61803(6) 0.0224(7) Uani 0.60 2 d SP . .
Sn3 Sn -0.5000 -0.04467(15) 0.61803(6) 0.0224(7) Uani 0.40 2 d SP . .
Bi4 Bi 0.0000 0.17689(19) 0.67315(7) 0.0201(7) Uani 0.15 2 d SP . .
Sn4 Sn 0.0000 0.17689(19) 0.67315(7) 0.0201(7) Uani 0.85 2 d SP . .
Bi5 Bi -0.5000 0.4109(6) 0.7500 0.097(3) Uani 0.10 4 d SP . .
Sn5 Sn -0.5000 0.4109(6) 0.7500 0.097(3) Uani 0.90 4 d SP . .
Se6 Se -0.5000 -0.1377(3) 0.52696(12) 0.0227(10) Uani 1 2 d S . .
Se7 Se 0.0000 0.0909(3) 0.58405(11) 0.0216(10) Uani 1 2 d S . .
Se8 Se 0.0000 0.2716(5) 0.7500 0.0250(15) Uani 1 4 d S . .
Se9 Se -0.5000 -0.3231(4) 0.35468(15) 0.0310(12) Uani 1 2 d S . .
Se10 Se -0.5000 0.0443(3) 0.69570(12) 0.0243(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
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
Se6 Bi1 Se6 180.00(13) 9_556 .
Se6 Bi1 Se6 90.06(12) 9_556 9_456
Se6 Bi1 Se6 89.94(12) . 9_456
Se6 Bi1 Se6 89.94(12) 9_556 1_655
Se6 Bi1 Se6 90.06(12) . 1_655
Se6 Bi1 Se6 180.00(14) 9_456 1_655
Se6 Bi1 Se7 90.52(10) 9_556 9_556
Se6 Bi1 Se7 89.48(10) . 9_556
Se6 Bi1 Se7 90.52(10) 9_456 9_556
Se6 Bi1 Se7 89.48(10) 1_655 9_556
Se6 Bi1 Se7 89.48(10) 9_556 .
Se6 Bi1 Se7 90.52(10) . .
Se6 Bi1 Se7 89.48(10) 9_456 .
Se6 Bi1 Se7 90.52(10) 1_655 .
Se7 Bi1 Se7 180.0 9_556 .
Se6 Sn2 Se6 90.37(15) 13_346 13_446
Se6 Sn2 Se7 177.15(15) 13_346 9_556
Se6 Sn2 Se7 89.84(9) 13_446 9_556
Se6 Sn2 Se7 89.84(9) 13_346 9_456
Se6 Sn2 Se7 177.15(15) 13_446 9_456
Se7 Sn2 Se7 89.82(15) 9_556 9_456
Se6 Sn2 Se6 88.11(12) 13_346 .
Se6 Sn2 Se6 88.11(12) 13_446 .
Se7 Sn2 Se6 89.06(12) 9_556 .
Se7 Sn2 Se6 89.06(12) 9_456 .
Se10 Bi3 Se9 90.61(13) . 13_346
Se10 Bi3 Se9 90.61(13) . 13_446
Se9 Bi3 Se9 91.82(15) 13_346 13_446
Se10 Bi3 Se7 92.67(11) . .
Se9 Bi3 Se7 176.24(13) 13_346 .
Se9 Bi3 Se7 90.00(9) 13_446 .
Se10 Bi3 Se7 92.67(11) . 1_455
Se9 Bi3 Se7 90.00(9) 13_346 1_455
Se9 Bi3 Se7 176.24(13) 13_446 1_455
Se7 Bi3 Se7 88.00(13) . 1_455
Se10 Bi3 Se6 177.48(15) . .
Se9 Bi3 Se6 91.14(12) 13_346 .
Se9 Bi3 Se6 91.14(12) 13_446 .
Se7 Bi3 Se6 85.52(10) . .
Se7 Bi3 Se6 85.52(10) 1_455 .
Se8 Bi4 Se10 94.55(13) . .
Se8 Bi4 Se10 94.55(13) . 1_655
Se10 Bi4 Se10 93.42(16) . 1_655
Se8 Bi4 Se9 86.84(14) . 9_556
Se10 Bi4 Se9 176.35(12) . 9_556
Se10 Bi4 Se9 89.82(10) 1_655 9_556
Se8 Bi4 Se9 86.84(14) . 9_456
Se10 Bi4 Se9 89.82(10) . 9_456
Se10 Bi4 Se9 176.35(12) 1_655 9_456
Se9 Bi4 Se9 86.88(14) 9_556 9_456
Se8 Bi4 Se7 174.59(18) . .
Se10 Bi4 Se7 89.16(11) . .
Se10 Bi4 Se7 89.16(11) 1_655 .
Se9 Bi4 Se7 89.23(12) 9_556 .
Se9 Bi4 Se7 89.23(12) 9_456 .
Se8 Bi5 Se8 94.7(3) 1_455 .
Sn2 Se6 Sn2 90.37(15) 13_346 13_446
Sn2 Se6 Bi1 177.47(17) 13_346 .
Sn2 Se6 Bi1 89.73(5) 13_446 .
Sn2 Se6 Sn1 89.73(5) 13_346 1_455
Sn2 Se6 Sn1 177.47(17) 13_446 1_455
Bi1 Se6 Sn1 90.06(12) . 1_455
Sn2 Se6 Bi1 89.73(5) 13_346 1_455
Sn2 Se6 Bi1 177.47(17) 13_446 1_455
Bi1 Se6 Bi1 90.06(12) . 1_455
Sn2 Se6 Sn2 91.89(12) 13_346 .
Sn2 Se6 Sn2 91.89(12) 13_446 .
Bi1 Se6 Sn2 90.63(10) . .
Sn1 Se6 Sn2 90.63(10) 1_455 .
Bi1 Se6 Sn2 90.63(10) 1_455 .
Sn2 Se6 Bi3 87.12(11) 13_346 .
Sn2 Se6 Bi3 87.12(11) 13_446 .
Bi1 Se6 Bi3 90.35(10) . .
Sn1 Se6 Bi3 90.35(10) 1_455 .
Bi1 Se6 Bi3 90.35(10) 1_455 .
Sn2 Se6 Bi3 178.60(17) . .
Sn2 Se7 Sn2 89.82(15) 9_556 9_456
Sn2 Se7 Bi1 90.82(10) 9_556 .
Sn2 Se7 Bi1 90.82(10) 9_456 .
Sn2 Se7 Bi3 175.51(15) 9_556 .
Sn2 Se7 Bi3 90.92(6) 9_456 .
Bi1 Se7 Bi3 93.59(11) . .
Sn2 Se7 Sn3 90.92(6) 9_556 1_655
Sn2 Se7 Sn3 175.51(15) 9_456 1_655
Bi1 Se7 Sn3 93.59(11) . 1_655
Bi3 Se7 Sn3 88.00(13) . 1_655
Sn2 Se7 Bi3 90.92(6) 9_556 1_655
Sn2 Se7 Bi3 175.51(15) 9_456 1_655
Bi1 Se7 Bi3 93.59(11) . 1_655
Bi3 Se7 Bi3 88.00(13) . 1_655
Sn2 Se7 Bi4 90.88(12) 9_556 .
Sn2 Se7 Bi4 90.88(12) 9_456 .
Bi1 Se7 Bi4 177.60(17) . .
Bi3 Se7 Bi4 84.69(10) . .
Sn3 Se7 Bi4 84.69(10) 1_655 .
Bi3 Se7 Bi4 84.69(10) 1_655 .
Bi4 Se8 Sn4 123.8(3) . 10_557
Bi4 Se8 Bi4 123.8(3) . 10_557
Bi4 Se8 Sn5 108.60(7) . 1_655
Sn4 Se8 Sn5 108.60(7) 10_557 1_655
Bi4 Se8 Sn5 108.60(7) 10_557 1_655
Bi4 Se8 Bi5 108.60(7) . 1_655
Sn4 Se8 Bi5 108.60(7) 10_557 1_655
Bi4 Se8 Bi5 108.60(7) 10_557 1_655
Bi4 Se8 Bi5 108.60(7) . .
Sn4 Se8 Bi5 108.60(7) 10_557 .
Bi4 Se8 Bi5 108.60(7) 10_557 .
Sn5 Se8 Bi5 94.7(3) 1_655 .
Bi5 Se8 Bi5 94.7(3) 1_655 .
Sn3 Se9 Sn3 91.82(15) 13_346 13_446
Bi3 Se9 Sn3 91.82(15) 13_346 13_446
Sn3 Se9 Bi3 91.82(15) 13_346 13_446
Bi3 Se9 Bi3 91.82(15) 13_346 13_446
Sn3 Se9 Sn4 177.24(16) 13_346 9_556
Bi3 Se9 Sn4 177.24(16) 13_346 9_556
Sn3 Se9 Sn4 90.63(6) 13_446 9_556
Bi3 Se9 Sn4 90.63(6) 13_446 9_556
Sn3 Se9 Bi4 177.24(16) 13_346 9_556
Bi3 Se9 Bi4 177.24(16) 13_346 9_556
Sn3 Se9 Bi4 90.63(6) 13_446 9_556
Bi3 Se9 Bi4 90.63(6) 13_446 9_556
Sn3 Se9 Bi4 90.63(6) 13_346 9_456
Bi3 Se9 Bi4 90.63(6) 13_346 9_456
Sn3 Se9 Bi4 177.24(16) 13_446 9_456
Bi3 Se9 Bi4 177.24(16) 13_446 9_456
Sn4 Se9 Bi4 86.88(14) 9_556 9_456
Bi4 Se9 Bi4 86.88(14) 9_556 9_456
Sn3 Se9 Sn4 90.63(6) 13_346 9_456
Bi3 Se9 Sn4 90.63(6) 13_346 9_456
Sn3 Se9 Sn4 177.24(16) 13_446 9_456
Bi3 Se9 Sn4 177.24(16) 13_446 9_456
Sn4 Se9 Sn4 86.88(14) 9_556 9_456
Bi4 Se9 Sn4 86.88(14) 9_556 9_456
Bi3 Se10 Bi4 93.37(11) . .
Bi3 Se10 Sn4 93.37(11) . 1_455
Bi4 Se10 Sn4 93.42(16) . 1_455
Bi3 Se10 Bi4 93.37(11) . 1_455
Bi4 Se10 Bi4 93.42(16) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Se6 2.972(3) 9_556 yes
Bi1 Se6 2.972(3) . yes
Bi1 Se6 2.972(3) 9_456 yes
Bi1 Se6 2.972(3) 1_655 yes
Bi1 Se7 2.981(4) 9_556 yes
Bi1 Se7 2.981(4) . yes
Sn2 Se6 2.964(4) 13_346 yes
Sn2 Se6 2.964(4) 13_446 yes
Sn2 Se7 2.979(4) 9_556 yes
Sn2 Se7 2.979(4) 9_456 yes
Sn2 Se6 2.997(5) . yes
Bi3 Se10 2.785(5) . yes
Bi3 Se9 2.928(4) 13_346 yes
Bi3 Se9 2.928(4) 13_446 yes
Bi3 Se7 3.027(4) . yes
Bi3 Se7 3.027(4) 1_455 yes
Bi3 Se6 3.198(5) . yes
Bi4 Se8 2.798(4) . yes
Bi4 Se10 2.889(4) . yes
Bi4 Se10 2.889(4) 1_655 yes
Bi4 Se9 3.058(4) 9_556 yes
Bi4 Se9 3.058(4) 9_456 yes
Bi4 Se7 3.102(5) . yes
Bi5 Se8 2.858(7) 1_455 yes
Bi5 Se8 2.858(7) . yes
Se6 Sn2 2.964(4) 13_346 no
Se6 Sn2 2.964(4) 13_446 no
Se6 Sn1 2.972(3) 1_455 no
Se6 Bi1 2.972(3) 1_455 no
Se7 Sn2 2.979(4) 9_556 no
Se7 Sn2 2.979(4) 9_456 no
Se7 Sn3 3.027(4) 1_655 no
Se7 Bi3 3.027(4) 1_655 no
Se8 Sn4 2.798(4) 10_557 no
Se8 Bi4 2.798(4) 10_557 no
Se8 Sn5 2.858(7) 1_655 no
Se8 Bi5 2.858(7) 1_655 no
Se9 Sn3 2.928(4) 13_346 no
Se9 Bi3 2.928(4) 13_346 no
Se9 Sn3 2.928(4) 13_446 no
Se9 Bi3 2.928(4) 13_446 no
Se9 Sn4 3.058(4) 9_556 no
Se9 Bi4 3.058(4) 9_556 no
Se9 Bi4 3.058(4) 9_456 no
Se9 Sn4 3.058(4) 9_456 no
Se10 Sn4 2.889(4) 1_455 no
Se10 Bi4 2.889(4) 1_455 no
