# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yu_wang_09aug16_0m_a
_audit_block_doi                 10.25505/fiz.icsd.cc211q4z
_database_code_depnum_ccdc_archive 'CCDC 1878480'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_audit_creation_date             2016-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(Bi8 La8 O8 S16)'
_chemical_formula_sum            'Bi La O S2'
_chemical_formula_weight         428.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   4.0551(4)
_cell_length_b                   4.0551(4)
_cell_length_c                   13.7883(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     226.73(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2924
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.728
_cell_measurement_theta_min      2.954
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    48.777
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1634 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.5814.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    6.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2184
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.934
_diffrn_reflns_theta_max         24.934
_diffrn_reflns_theta_min         2.955
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                209
_reflns_number_total             210
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.160
_refine_diff_density_min         -3.120
_refine_diff_density_rms         0.743
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+16.9451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1463
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi01 Bi 0.7500 0.7500 0.87112(11) 0.0128(7) Uani 1 4 d S T P . .
La02 La 0.2500 0.2500 0.59175(17) 0.0097(8) Uani 1 4 d S T P . .
S003 S 0.7500 0.7500 0.6899(7) 0.008(2) Uani 1 4 d S T P . .
S004 S 0.2500 0.2500 0.8829(9) 0.017(2) Uani 1 4 d S T P . .
O1 O -0.2500 0.2500 0.5000 0.010(6) Uani 1 4 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi01 0.0130(9) 0.0130(9) 0.0124(10) 0.000 0.000 0.000
La02 0.0069(9) 0.0069(9) 0.0151(15) 0.000 0.000 0.000
S003 0.008(3) 0.008(3) 0.007(5) 0.000 0.000 0.000
S004 0.008(3) 0.008(3) 0.033(6) 0.000 0.000 0.000
O1 0.015(9) 0.015(9) 0.002(12) 0.000 0.000 0.000

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Bi01 S003 2.499(9) . ?
Bi01 S004 2.8720(8) 1_665 ?
Bi01 S004 2.8720(8) 1_565 ?
Bi01 S004 2.8720(8) . ?
Bi01 S004 2.8720(8) 1_655 ?
La02 La02 3.824(3) 5_666 ?
La02 La02 3.824(3) 5_566 ?
La02 La02 3.824(3) 5_556 ?
La02 La02 3.824(3) 5_656 ?
La02 S003 3.171(4) 1_545 ?
La02 S003 3.171(4) 1_455 ?
La02 S003 3.171(4) 1_445 ?
La02 S003 3.171(4) . ?
La02 O1 2.3898(13) 1_655 ?
La02 O1 2.3898(13) . ?
La02 O1 2.3898(13) 5_566 ?
La02 O1 2.3898(13) 5_556 ?
S003 La02 3.171(4) 1_665 ?
S003 La02 3.171(4) 1_655 ?
S003 La02 3.171(4) 1_565 ?
S004 Bi01 2.8720(8) 1_445 ?
S004 Bi01 2.8720(8) 1_455 ?
S004 Bi01 2.8720(8) 1_545 ?
O1 La02 2.3898(13) 5_556 ?
O1 La02 2.3898(13) 1_455 ?
O1 La02 2.3898(13) 5_566 ?

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
_geom_angle_publ_flag
S003 Bi01 S004 93.3(3) . . ?
S003 Bi01 S004 93.3(3) . 1_655 ?
S003 Bi01 S004 93.3(3) . 1_665 ?
S003 Bi01 S004 93.3(3) . 1_565 ?
S004 Bi01 S004 173.5(5) 1_655 1_565 ?
S004 Bi01 S004 89.82(3) 1_665 1_655 ?
S004 Bi01 S004 89.82(3) 1_665 1_565 ?
S004 Bi01 S004 173.5(5) . 1_665 ?
S004 Bi01 S004 89.82(3) . 1_655 ?
S004 Bi01 S004 89.82(3) . 1_565 ?
La02 La02 La02 64.04(6) 5_556 5_656 ?
La02 La02 La02 64.04(6) 5_566 5_666 ?
La02 La02 La02 97.15(11) 5_556 5_666 ?
La02 La02 La02 64.04(6) 5_666 5_656 ?
La02 La02 La02 64.04(6) 5_556 5_566 ?
La02 La02 La02 97.15(11) 5_566 5_656 ?
S003 La02 La02 66.69(15) 1_455 5_566 ?
S003 La02 La02 163.84(18) . 5_556 ?
S003 La02 La02 66.69(15) 1_445 5_556 ?
S003 La02 La02 163.84(18) 1_545 5_566 ?
S003 La02 La02 106.40(9) 1_445 5_656 ?
S003 La02 La02 106.40(9) 1_455 5_556 ?
S003 La02 La02 106.40(9) 1_545 5_556 ?
S003 La02 La02 66.69(15) . 5_666 ?
S003 La02 La02 106.40(9) . 5_656 ?
S003 La02 La02 163.84(18) 1_445 5_666 ?
S003 La02 La02 163.84(18) 1_455 5_656 ?
S003 La02 La02 106.40(10) 1_455 5_666 ?
S003 La02 La02 106.40(10) 1_545 5_666 ?
S003 La02 La02 106.40(9) . 5_566 ?
S003 La02 La02 106.40(9) 1_445 5_566 ?
S003 La02 La02 66.69(15) 1_545 5_656 ?
S003 La02 S003 79.50(12) . 1_545 ?
S003 La02 S003 79.50(13) 1_445 1_455 ?
S003 La02 S003 79.50(13) . 1_455 ?
S003 La02 S003 79.50(13) 1_445 1_545 ?
S003 La02 S003 129.5(3) 1_455 1_545 ?
S003 La02 S003 129.5(3) . 1_445 ?
O1 La02 La02 95.72(8) 1_655 5_556 ?
O1 La02 La02 95.72(8) 5_566 5_556 ?
O1 La02 La02 36.86(2) . 5_556 ?
O1 La02 La02 36.86(2) 1_655 5_666 ?
O1 La02 La02 95.72(8) 5_556 5_666 ?
O1 La02 La02 36.86(2) 5_556 5_656 ?
O1 La02 La02 36.86(2) 5_566 5_666 ?
O1 La02 La02 95.72(8) 5_566 5_656 ?
O1 La02 La02 36.86(2) 5_556 5_556 ?
O1 La02 La02 95.72(8) 5_556 5_566 ?
O1 La02 La02 95.72(8) . 5_656 ?
O1 La02 La02 36.86(2) . 5_566 ?
O1 La02 La02 36.86(2) 1_655 5_656 ?
O1 La02 La02 36.86(2) 5_566 5_566 ?
O1 La02 La02 95.72(8) 1_655 5_566 ?
O1 La02 La02 95.72(8) . 5_666 ?
O1 La02 S003 71.54(12) 5_556 1_445 ?
O1 La02 S003 140.22(6) 5_566 1_545 ?
O1 La02 S003 140.22(6) 1_655 1_455 ?
O1 La02 S003 71.54(12) . 1_445 ?
O1 La02 S003 71.54(12) . 1_455 ?
O1 La02 S003 140.22(6) 5_566 1_445 ?
O1 La02 S003 71.54(12) 1_655 . ?
O1 La02 S003 140.22(6) 1_655 1_445 ?
O1 La02 S003 140.22(6) 5_556 1_455 ?
O1 La02 S003 140.22(6) . . ?
O1 La02 S003 71.54(12) 5_566 1_455 ?
O1 La02 S003 71.54(12) 5_556 1_545 ?
O1 La02 S003 140.22(6) 5_556 . ?
O1 La02 S003 71.54(12) 1_655 1_545 ?
O1 La02 S003 140.22(6) . 1_545 ?
O1 La02 S003 71.54(12) 5_566 . ?
O1 La02 O1 73.73(5) 5_566 1_655 ?
O1 La02 O1 116.08(10) . 1_655 ?
O1 La02 O1 73.73(5) 5_556 . ?
O1 La02 O1 116.08(10) 5_556 5_566 ?
O1 La02 O1 73.73(5) . 5_566 ?
O1 La02 O1 73.73(5) 5_556 1_655 ?
Bi01 S003 La02 115.27(16) . 1_565 ?
Bi01 S003 La02 115.27(16) . . ?
Bi01 S003 La02 115.27(16) . 1_655 ?
Bi01 S003 La02 115.27(16) . 1_665 ?
La02 S003 La02 79.50(12) 1_565 . ?
La02 S003 La02 129.5(3) 1_665 . ?
La02 S003 La02 79.50(12) 1_655 . ?
La02 S003 La02 79.50(12) 1_665 1_565 ?
La02 S003 La02 129.5(3) 1_565 1_655 ?
La02 S003 La02 79.50(12) 1_665 1_655 ?
Bi01 S004 Bi01 173.5(5) . 1_445 ?
Bi01 S004 Bi01 89.82(3) 1_445 1_545 ?
Bi01 S004 Bi01 89.82(3) . 1_545 ?
Bi01 S004 Bi01 89.82(3) . 1_455 ?
Bi01 S004 Bi01 89.82(3) 1_445 1_455 ?
Bi01 S004 Bi01 173.5(5) 1_455 1_545 ?
La02 O1 La02 106.27(5) . 5_556 ?
La02 O1 La02 106.27(5) 5_556 1_455 ?
La02 O1 La02 116.08(10) . 1_455 ?
La02 O1 La02 106.27(5) . 5_566 ?
La02 O1 La02 106.27(5) 5_566 1_455 ?
La02 O1 La02 116.08(10) 5_556 5_566 ?

_shelx_SHELXL_version_number     2014/7

_iucr_refine_instructions_details 
;

    yu_wang_09aug16_0m_a.res created by SHELXL-2014/7

TITL Yu_Wang_09Aug16_0m_a.res in P4/n
REM Old TITL Yu_Wang_09Aug16_0m in P4/n
REM SHELXT solution in P4/n
REM R1 0.084, Rweak 0.015, Alpha 0.030, Orientation as input
REM Formula found by SHELXT: S3 La Bi
CELL 0.71073 4.0551 4.0551 13.7883 90 90 90
ZERR 2 0.0004 0.0004 0.0014 0 0 0
LATT 1
SYMM 0.5-X,0.5-Y,+Z
SYMM 0.5-Y,+X,+Z
SYMM +Y,0.5-X,+Z
SFAC Bi La O S
UNIT 2 2 2 4
 
L.S. 10
PLAN  20
BOND $H
LIST 6
MORE -1
CONF
fmap 2
acta 52
OMIT -3 50
REM <olex2.extras>
REM <HklSrc "%.\\Yu_Wang_09Aug16_0m_a.hkl">
REM </olex2.extras>
 
WGHT    0.069700   16.945099
FVAR       0.37948
BI01  1    0.750000    0.750000    0.871117    10.25000    0.01305    0.01305 =
         0.01243    0.00000    0.00000    0.00000
LA02  2    0.250000    0.250000    0.591745    10.25000    0.00693    0.00693 =
         0.01511    0.00000    0.00000    0.00000
S003  4    0.750000    0.750000    0.689897    10.25000    0.00777    0.00777 =
         0.00714    0.00000    0.00000    0.00000
S004  4    0.250000    0.250000    0.882937    10.25000    0.00846    0.00846 =
         0.03342    0.00000    0.00000    0.00000
O1    3   -0.250000    0.250000    0.500000    10.25000    0.01460    0.01460 =
         0.00198    0.00000    0.00000    0.00000
HKLF 4
 
REM  Yu_Wang_09Aug16_0m_a.res in P4/n
REM R1 =  0.0434 for     209 Fo > 4sig(Fo)  and  0.0437 for all     210 data
REM     15 parameters refined using      0 restraints
 
END  
     
WGHT      0.0696     16.9508 

REM Highest difference peak  3.160,  deepest hole -3.120,  1-sigma level  0.743
Q1    1   0.2500  0.2500  1.0039  10.25000  0.05    3.16
Q2    1   0.7500  0.7500  0.7417  10.25000  0.05    2.53
Q3    1   0.2644  0.1152  0.6392  11.00000  0.05    2.33
Q4    1   0.7500  0.2500  0.7762  10.50000  0.05    2.31
Q5    1   0.3028 -0.1661  0.8666  11.00000  0.05    2.15
Q6    1   0.3319  0.7962  0.7769  11.00000  0.05    2.08
Q7    1  -0.1500  0.2134  0.9580  11.00000  0.05    1.98
Q8    1   0.2500  0.2500  0.4710  10.25000  0.05    1.94
Q9    1   0.7500  0.2500  0.6860  10.50000  0.05    1.89
Q10   1  -0.2500  0.2500  0.4080  10.50000  0.05    1.85
Q11   1   0.9648  0.7671  0.8685  11.00000  0.05    1.78
Q12   1   0.2606  0.1547  0.7265  11.00000  0.05    1.71
Q13   1   1.1962  0.8110  0.6862  11.00000  0.05    1.66
Q14   1   0.5946  0.7458  0.9051  11.00000  0.05    1.61
Q15   1  -0.3111  0.1697  0.5940  11.00000  0.05    1.57
Q16   1   0.6056  0.7345  0.8217  11.00000  0.05    1.57
Q17   1   0.7500  0.7500  0.9159  10.25000  0.05    1.52
Q18   1  -0.1303  0.2435  0.5003  11.00000  0.05    1.41
Q19   1   0.2195  0.1564  0.8215  11.00000  0.05    1.09
Q20   1   0.2935  0.0007  0.5958  11.00000  0.05    1.06

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0434 for 209 Fo > 4sig(Fo) and 0.0437 for all 2719 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 3.16, deepest hole -3.12
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0437
  REM R1_gt = 0.0434
  REM wR_ref = 0.1463
  REM GOOF = 1.391
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 2719
  REM Reflections_gt = 209
  REM Parameters = n/a
  REM Hole = -3.12
  REM Peak = 3.16
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yu_wang_19may16_0ma
_audit_block_doi                 10.25505/fiz.icsd.cc211q50
_database_code_depnum_ccdc_archive 'CCDC 1878481'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_audit_creation_date             2016-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi La O S2'
_chemical_formula_sum            'Bi La O S2'
_chemical_formula_weight         428.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.0446(14)
_cell_length_b                   4.0640(12)
_cell_length_c                   13.762(5)
_cell_angle_alpha                89.978(17)
_cell_angle_beta                 89.947(18)
_cell_angle_gamma                89.724(17)
_cell_volume                     226.21(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3518
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.263
_cell_measurement_theta_min      2.961
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    48.890
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1804 before and 0.0883 after correction.
The Ratio of minimum to maximum transmission is 0.3423.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    6.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3823
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.263
_diffrn_reflns_theta_min         1.480
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                818
_reflns_number_total             911
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         17.690
_refine_diff_density_min         -11.565
_refine_diff_density_rms         2.468
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.522
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.1199
_refine_ls_restrained_S_all      2.522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3120
_refine_ls_wR_factor_ref         0.3322
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi01 Bi 0.7513(3) 0.2505(3) 0.87099(10) 0.0158(7) Uiso 1 1 d . . . . .
La02 La 1.2493(4) -0.2515(5) 0.59120(16) 0.0111(7) Uiso 1 1 d . . . . .
S003 S 0.7522(16) 0.2541(18) 0.6904(6) 0.0077(15) Uiso 1 1 d . . . . .
S004 S 1.2442(19) -0.257(2) 0.8815(8) 0.021(2) Uiso 1 1 d . . . . .
O5 O 1.246(6) -0.761(6) 0.500(2) 0.018(5) Uiso 1 1 d . . . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Bi01 S003 2.486(9) . ?
Bi01 S004 2.863(9) 1_465 ?
Bi01 S004 2.919(8) 1_455 ?
Bi01 S004 2.836(8) 1_565 ?
Bi01 S004 2.865(9) . ?
La02 La02 3.810(4) 2_756 ?
La02 La02 3.808(4) 2_746 ?
La02 La02 3.801(4) 2_846 ?
La02 La02 3.824(4) 2_856 ?
La02 S003 3.205(8) 1_655 ?
La02 S003 3.176(8) . ?
La02 S003 3.163(8) 1_645 ?
La02 S003 3.158(7) 1_545 ?
La02 O5 2.43(3) . ?
La02 O5 2.36(3) 2_746 ?
La02 O5 2.39(2) 2_846 ?
La02 O5 2.36(3) 1_565 ?
S003 La02 3.158(7) 1_565 ?
S003 La02 3.205(8) 1_455 ?
S003 La02 3.163(8) 1_465 ?
S004 Bi01 2.836(8) 1_545 ?
S004 Bi01 2.863(9) 1_645 ?
S004 Bi01 2.919(8) 1_655 ?
O5 La02 2.36(3) 1_545 ?
O5 La02 2.39(2) 2_846 ?
O5 La02 2.36(3) 2_746 ?

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
_geom_angle_publ_flag
S003 Bi01 S004 92.7(3) . 1_565 ?
S003 Bi01 S004 93.1(3) . . ?
S003 Bi01 S004 92.7(3) . 1_465 ?
S003 Bi01 S004 93.1(3) . 1_455 ?
S004 Bi01 S004 88.7(3) . 1_455 ?
S004 Bi01 S004 174.0(5) 1_465 . ?
S004 Bi01 S004 89.3(2) 1_465 1_455 ?
S004 Bi01 S004 90.4(3) 1_565 1_465 ?
S004 Bi01 S004 90.9(2) 1_565 . ?
S004 Bi01 S004 174.2(5) 1_565 1_455 ?
La02 La02 La02 64.42(7) 2_846 2_856 ?
La02 La02 La02 64.49(7) 2_746 2_756 ?
La02 La02 La02 97.45(10) 2_846 2_756 ?
La02 La02 La02 63.99(7) 2_756 2_856 ?
La02 La02 La02 64.22(7) 2_846 2_746 ?
La02 La02 La02 97.73(10) 2_746 2_856 ?
S003 La02 La02 106.94(16) . 2_746 ?
S003 La02 La02 106.64(17) 1_545 2_846 ?
S003 La02 La02 66.90(16) 1_645 2_846 ?
S003 La02 La02 163.97(18) 1_655 2_746 ?
S003 La02 La02 106.37(15) 1_645 2_856 ?
S003 La02 La02 164.12(19) . 2_846 ?
S003 La02 La02 106.48(16) 1_655 2_846 ?
S003 La02 La02 106.79(16) 1_545 2_756 ?
S003 La02 La02 164.58(19) 1_545 2_856 ?
S003 La02 La02 164.34(19) 1_645 2_756 ?
S003 La02 La02 105.75(16) . 2_856 ?
S003 La02 La02 66.68(16) . 2_756 ?
S003 La02 La02 105.86(16) 1_655 2_756 ?
S003 La02 La02 66.85(16) 1_545 2_746 ?
S003 La02 La02 106.78(17) 1_645 2_746 ?
S003 La02 La02 66.24(16) 1_655 2_856 ?
S003 La02 S003 129.2(3) 1_545 1_655 ?
S003 La02 S003 129.0(3) 1_645 . ?
S003 La02 S003 79.83(18) 1_545 . ?
S003 La02 S003 79.32(18) 1_645 1_655 ?
S003 La02 S003 78.68(19) . 1_655 ?
S003 La02 S003 79.57(19) 1_545 1_645 ?
O5 La02 La02 37.6(6) . 2_846 ?
O5 La02 La02 38.2(6) 2_846 2_846 ?
O5 La02 La02 96.5(7) 2_746 2_846 ?
O5 La02 La02 96.4(6) . 2_756 ?
O5 La02 La02 36.3(6) 1_565 2_756 ?
O5 La02 La02 36.7(6) 1_565 2_856 ?
O5 La02 La02 95.4(6) 2_846 2_756 ?
O5 La02 La02 36.1(6) 2_846 2_856 ?
O5 La02 La02 95.5(7) 1_565 2_846 ?
O5 La02 La02 95.5(7) 1_565 2_746 ?
O5 La02 La02 95.3(6) 2_746 2_856 ?
O5 La02 La02 37.9(7) 2_746 2_746 ?
O5 La02 La02 96.9(6) . 2_856 ?
O5 La02 La02 97.0(7) 2_846 2_746 ?
O5 La02 La02 36.8(6) . 2_746 ?
O5 La02 La02 36.1(6) 2_746 2_756 ?
O5 La02 S003 140.2(6) 1_565 1_645 ?
O5 La02 S003 70.4(7) 2_846 1_655 ?
O5 La02 S003 140.4(6) . . ?
O5 La02 S003 141.8(7) 2_746 1_645 ?
O5 La02 S003 71.3(7) 2_746 . ?
O5 La02 S003 72.1(7) 2_846 1_645 ?
O5 La02 S003 71.0(6) . 1_545 ?
O5 La02 S003 71.8(6) . 1_645 ?
O5 La02 S003 71.5(6) 1_565 . ?
O5 La02 S003 72.5(6) 2_746 1_545 ?
O5 La02 S003 138.3(6) 2_846 . ?
O5 La02 S003 71.8(6) 1_565 1_655 ?
O5 La02 S003 140.1(6) 1_565 1_545 ?
O5 La02 S003 140.8(6) . 1_655 ?
O5 La02 S003 138.8(7) 2_746 1_655 ?
O5 La02 S003 141.7(7) 2_846 1_545 ?
O5 La02 O5 75.8(9) 2_846 . ?
O5 La02 O5 74.7(10) 2_746 . ?
O5 La02 O5 72.4(10) 1_565 2_746 ?
O5 La02 O5 72.8(10) 1_565 2_846 ?
O5 La02 O5 116.5(11) 2_746 2_846 ?
O5 La02 O5 116.3(11) 1_565 . ?
Bi01 S003 La02 115.8(3) . 1_465 ?
Bi01 S003 La02 115.0(2) . 1_455 ?
Bi01 S003 La02 115.3(3) . . ?
Bi01 S003 La02 115.9(3) . 1_565 ?
La02 S003 La02 79.32(18) 1_465 1_455 ?
La02 S003 La02 129.2(3) 1_565 1_455 ?
La02 S003 La02 78.68(19) . 1_455 ?
La02 S003 La02 79.57(19) 1_565 1_465 ?
La02 S003 La02 129.0(3) 1_465 . ?
La02 S003 La02 79.83(18) 1_565 . ?
Bi01 S004 Bi01 90.4(3) 1_545 1_645 ?
Bi01 S004 Bi01 89.3(2) 1_645 1_655 ?
Bi01 S004 Bi01 174.2(5) 1_545 1_655 ?
Bi01 S004 Bi01 90.9(2) 1_545 . ?
Bi01 S004 Bi01 174.0(5) 1_645 . ?
Bi01 S004 Bi01 88.7(3) . 1_655 ?
La02 O5 La02 107.6(9) 1_545 2_746 ?
La02 O5 La02 105.3(10) 2_746 . ?
La02 O5 La02 116.3(11) 1_545 . ?
La02 O5 La02 107.2(10) 1_545 2_846 ?
La02 O5 La02 104.2(9) 2_846 . ?
La02 O5 La02 116.5(11) 2_746 2_846 ?

_shelx_SHELXL_version_number     2014/7

_iucr_refine_instructions_details 
;

    yu_wang_19may16_0ma.res created by SHELXL-2014/7

TITL yu_wang_19may16_0ma_a.res in P-1
REM Old TITL Yu_Wang_19May16_0ma in P-1
REM SHELXT solution in P-1
REM R1 0.161, Rweak 0.009, Alpha 0.102, Orientation as input
REM Formula found by SHELXT: S3 La Bi
CELL 0.71073 4.0446 4.064 13.762 89.978 89.947 89.724
ZERR 2 0.0014 0.0012 0.0049 0.017 0.018 0.017
LATT 1
SFAC Bi La O S
UNIT 2 2 2 4
 
L.S. 4
PLAN  20
TEMP 23
BOND $H
list 4
fmap 2
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\Yu_Wang_19May16_0ma.hkl">
REM </olex2.extras>
 
WGHT    0.100000
FVAR       0.27872
BI01  1    0.751288    0.250527    0.870988    11.00000    0.01578
LA02  2    1.249297   -0.251521    0.591197    11.00000    0.01108
S003  4    0.752245    0.254075    0.690383    11.00000    0.00773
S004  4    1.244193   -0.256794    0.881535    11.00000    0.02147
O5    3    1.246385   -0.761346    0.499584    11.00000    0.01819
HKLF 4
 
REM  yu_wang_19may16_0ma_a.res in P-1
REM R1 =  0.1199 for     818 Fo > 4sig(Fo)  and  0.1402 for all     911 data
REM     21 parameters refined using      0 restraints
 
END  
     
WGHT      0.2000      0.0000 

REM Highest difference peak 17.690,  deepest hole-11.565,  1-sigma level  2.468
Q1    1   0.7822  0.4020  0.8776  11.00000  0.05   17.69
Q2    1   0.7303  0.1013  0.8616  11.00000  0.05   17.59
Q3    1   1.2801 -0.1113  0.6030  11.00000  0.05   13.13
Q4    1   1.1826 -0.3999  0.5806  11.00000  0.05   11.20
Q5    1   1.3242 -0.5127  0.8851  11.00000  0.05    7.94
Q6    1   1.2048  0.0704  0.8607  11.00000  0.05    7.11
Q7    1   1.3027 -0.0850  0.8809  11.00000  0.05    6.48
Q8    1   0.8087 -0.0072  0.6040  11.00000  0.05    5.81
Q9    1   0.8948 -0.2370  0.8821  11.00000  0.05    4.96
Q10   1   1.5078 -0.2837  0.5932  11.00000  0.05    4.47
Q11   1   1.4953 -0.1208  0.9169  11.00000  0.05    4.40
Q12   1   0.8201  0.3837  0.6984  11.00000  0.05    4.33
Q13   1   1.2913 -0.4966  0.4318  11.00000  0.05    4.27
Q14   1   0.7566  0.2904  0.7602  11.00000  0.05    4.21
Q15   1   0.6952 -0.0738  0.6756  11.00000  0.05    4.16
Q16   1   0.7120  0.4382  0.6814  11.00000  0.05    4.01
Q17   1   1.2131 -0.5492  0.5024  11.00000  0.05    4.00
Q18   1   0.9396 -0.3313  0.7863  11.00000  0.05    3.97
Q19   1   0.9317 -0.0446  0.8213  11.00000  0.05    3.82
Q20   1   1.1584 -0.4394  0.6600  11.00000  0.05    3.82

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.1199 for 818 Fo > 4sig(Fo) and 0.1402 for all 3823 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 17.69, deepest hole -11.56
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1402
  REM R1_gt = 0.1199
  REM wR_ref = 0.3322
  REM GOOF = 2.522
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 3823
  REM Reflections_gt = 818
  REM Parameters = n/a
  REM Hole = -11.56
  REM Peak = 17.69
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yu_wang_08aug16_0ma_a
_audit_block_doi                 10.25505/fiz.icsd.cc211q61
_database_code_depnum_ccdc_archive 'CCDC 1878482'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_audit_creation_date             2016-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Bi4 La4 O4 S8)'
_chemical_formula_sum            'Bi La O S2'
_chemical_formula_weight         428.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   4.0565(5)
_cell_length_b                   4.0515(7)
_cell_length_c                   13.7925(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.079(7)
_cell_angle_gamma                90
_cell_volume                     226.68(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2138
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.064
_cell_measurement_theta_min      2.954
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    48.789
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1163 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.6468.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    6.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2028
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        24.933
_diffrn_reflns_theta_max         24.933
_diffrn_reflns_theta_min         2.954
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                415
_reflns_number_total             438
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         5.671
_refine_diff_density_min         -12.229
_refine_diff_density_rms         1.856
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.658
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         438
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.1564
_refine_ls_restrained_S_all      3.434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3989
_refine_ls_wR_factor_ref         0.4041
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O006) \\sim Ueq, Uanis(La02) \\sim Ueq, Uanis(S004) \\sim Ueq,
Uanis(Bi01) \\sim Ueq, Uanis(S003) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi01 Bi 0.2510(5) 0.7500 0.12929(18) 0.0207(16) Uani 1 2 d S TU P . .
La02 La 0.7482(7) 0.2500 0.4081(3) 0.0190(19) Uani 1 2 d S TU P . .
S003 S 0.744(3) 0.2500 0.1164(15) 0.019(4) Uani 1 2 d S TU P . .
S004 S 0.261(3) 0.7500 0.3116(12) 0.018(4) Uani 1 2 d S TU P . .
O006 O 0.762(9) 0.7500 0.495(3) 0.023(6) Uani 1 2 d S TU P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi01 -0.005(2) 0.036(3) 0.031(2) 0.000 0.0018(12) 0.000
La02 -0.011(2) 0.040(4) 0.028(3) 0.000 0.0029(14) 0.000
S003 -0.013(5) 0.029(10) 0.039(8) 0.000 0.007(4) 0.000
S004 -0.009(5) 0.033(11) 0.029(6) 0.000 0.009(4) 0.000
O006 0.003(14) 0.039(10) 0.025(12) 0.000 0.006(9) 0.000

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Bi01 S003 2.853(8) 1_565 ?
Bi01 S003 2.891(8) 1_465 ?
Bi01 S003 2.853(8) . ?
Bi01 S003 2.891(8) 1_455 ?
Bi01 S004 2.515(16) . ?
La02 La02 3.821(6) 3_666 ?
La02 La02 3.821(6) 3_656 ?
La02 La02 3.833(6) 3_766 ?
La02 La02 3.833(6) 3_756 ?
La02 S004 3.196(10) 1_645 ?
La02 S004 3.196(10) 1_655 ?
La02 S004 3.125(11) . ?
La02 S004 3.125(11) 1_545 ?
La02 O006 2.47(4) 3_666 ?
La02 O006 2.35(2) . ?
La02 O006 2.39(4) 3_766 ?
La02 O006 2.35(2) 1_545 ?
S003 Bi01 2.853(8) 1_545 ?
S003 Bi01 2.891(8) 1_645 ?
S003 Bi01 2.891(8) 1_655 ?
S004 La02 3.125(11) 1_565 ?
S004 La02 3.196(10) 1_455 ?
S004 La02 3.196(10) 1_465 ?
O006 La02 2.35(2) 1_565 ?
O006 La02 2.47(4) 3_666 ?
O006 La02 2.39(4) 3_766 ?

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
_geom_angle_publ_flag
S003 Bi01 S003 90.5(3) 1_565 . ?
S003 Bi01 S003 89.0(3) 1_455 1_465 ?
S003 Bi01 S003 172.9(8) . 1_465 ?
S003 Bi01 S003 172.9(8) 1_565 1_455 ?
S003 Bi01 S003 89.85(5) . 1_455 ?
S003 Bi01 S003 89.85(5) 1_565 1_465 ?
S004 Bi01 S003 94.2(4) . 1_465 ?
S004 Bi01 S003 93.0(5) . 1_565 ?
S004 Bi01 S003 94.2(4) . 1_455 ?
S004 Bi01 S003 93.0(5) . . ?
La02 La02 La02 97.01(18) 3_656 3_766 ?
La02 La02 La02 64.03(12) 3_666 3_656 ?
La02 La02 La02 64.01(10) 3_666 3_766 ?
La02 La02 La02 63.81(12) 3_766 3_756 ?
La02 La02 La02 97.01(18) 3_666 3_756 ?
La02 La02 La02 64.01(10) 3_656 3_756 ?
S004 La02 La02 163.0(3) 1_655 3_656 ?
S004 La02 La02 107.0(2) 1_545 3_666 ?
S004 La02 La02 66.8(3) . 3_666 ?
S004 La02 La02 106.52(18) 1_645 3_656 ?
S004 La02 La02 163.8(3) . 3_756 ?
S004 La02 La02 106.52(18) 1_655 3_666 ?
S004 La02 La02 163.0(3) 1_645 3_666 ?
S004 La02 La02 163.8(3) 1_545 3_766 ?
S004 La02 La02 105.96(19) 1_545 3_756 ?
S004 La02 La02 105.96(19) . 3_766 ?
S004 La02 La02 105.3(3) 1_655 3_756 ?
S004 La02 La02 66.0(3) 1_655 3_766 ?
S004 La02 La02 105.3(3) 1_645 3_766 ?
S004 La02 La02 66.8(3) 1_545 3_656 ?
S004 La02 La02 107.0(2) . 3_656 ?
S004 La02 La02 66.0(3) 1_645 3_756 ?
S004 La02 S004 79.8(2) 1_545 1_645 ?
S004 La02 S004 80.8(3) 1_545 . ?
S004 La02 S004 79.8(2) . 1_655 ?
S004 La02 S004 130.2(6) . 1_645 ?
S004 La02 S004 78.7(3) 1_655 1_645 ?
S004 La02 S004 130.2(6) 1_545 1_655 ?
O006 La02 La02 35.8(4) 3_766 3_766 ?
O006 La02 La02 97.5(9) 1_545 3_666 ?
O006 La02 La02 96.1(9) . 3_756 ?
O006 La02 La02 38.6(9) . 3_666 ?
O006 La02 La02 96.1(9) 1_545 3_766 ?
O006 La02 La02 95.0(8) 3_666 3_756 ?
O006 La02 La02 95.0(8) 3_666 3_766 ?
O006 La02 La02 36.5(4) 3_666 3_666 ?
O006 La02 La02 36.5(9) 1_545 3_756 ?
O006 La02 La02 38.6(9) 1_545 3_656 ?
O006 La02 La02 35.8(4) 3_766 3_756 ?
O006 La02 La02 97.5(9) . 3_656 ?
O006 La02 La02 93.8(8) 3_766 3_666 ?
O006 La02 La02 93.8(8) 3_766 3_656 ?
O006 La02 La02 36.5(4) 3_666 3_656 ?
O006 La02 La02 36.5(9) . 3_766 ?
O006 La02 S004 139.59(17) 3_766 1_545 ?
O006 La02 S004 137.9(9) . 1_645 ?
O006 La02 S004 72.1(8) 3_766 1_655 ?
O006 La02 S004 72.6(8) 3_666 1_545 ?
O006 La02 S004 137.9(9) 1_545 1_655 ?
O006 La02 S004 142.1(9) 1_545 . ?
O006 La02 S004 70.9(9) 1_545 1_545 ?
O006 La02 S004 70.9(9) . . ?
O006 La02 S004 142.1(9) . 1_545 ?
O006 La02 S004 139.59(17) 3_766 . ?
O006 La02 S004 69.6(9) . 1_655 ?
O006 La02 S004 72.6(8) 3_666 . ?
O006 La02 S004 140.67(15) 3_666 1_655 ?
O006 La02 S004 72.1(8) 3_766 1_645 ?
O006 La02 S004 69.6(9) 1_545 1_645 ?
O006 La02 S004 140.67(15) 3_666 1_645 ?
O006 La02 O006 75.1(10) 1_545 3_666 ?
O006 La02 O006 72.3(10) . 3_766 ?
O006 La02 O006 72.3(10) 1_545 3_766 ?
O006 La02 O006 75.1(10) . 3_666 ?
O006 La02 O006 113.1(17) 3_766 3_666 ?
O006 La02 O006 118.8(18) 1_545 . ?
Bi01 S003 Bi01 89.85(5) . 1_655 ?
Bi01 S003 Bi01 90.5(3) . 1_545 ?
Bi01 S003 Bi01 89.0(3) 1_655 1_645 ?
Bi01 S003 Bi01 172.9(8) 1_545 1_655 ?
Bi01 S003 Bi01 172.9(8) . 1_645 ?
Bi01 S003 Bi01 89.85(5) 1_545 1_645 ?
Bi01 S004 La02 115.8(4) . 1_565 ?
Bi01 S004 La02 114.0(4) . 1_455 ?
Bi01 S004 La02 115.8(4) . . ?
Bi01 S004 La02 114.0(4) . 1_465 ?
La02 S004 La02 78.7(3) 1_455 1_465 ?
La02 S004 La02 79.8(2) . 1_455 ?
La02 S004 La02 130.2(6) . 1_465 ?
La02 S004 La02 80.8(3) 1_565 . ?
La02 S004 La02 130.2(6) 1_565 1_455 ?
La02 S004 La02 79.8(2) 1_565 1_465 ?
La02 O006 La02 118.8(18) 1_565 . ?
La02 O006 La02 104.9(10) . 3_666 ?
La02 O006 La02 104.9(10) 1_565 3_666 ?
La02 O006 La02 107.7(10) 1_565 3_766 ?
La02 O006 La02 113.1(17) 3_766 3_666 ?
La02 O006 La02 107.7(10) . 3_766 ?

_shelx_SHELXL_version_number     2014/7

_iucr_refine_instructions_details 
;

    yu_wang_08aug16_0ma_a.res created by SHELXL-2014/7

TITL Yu_Wang_08Aug16_0ma_a.res in P2(1)/m
REM Old TITL Yu_Wang_08Aug16_0ma in P2(1)
REM SHELXT solution in P2(1)/m
REM R1 0.333, Rweak 0.036, Alpha 0.095, Orientation as input
REM Formula found by SHELXT: S4 La Bi
CELL 0.71073 4.0565 4.0515 13.7925 90 90.079 90
ZERR 2 0.0005 0.0007 0.0018 0 0.007 0
LATT 1
SYMM -X,0.5+Y,-Z
SFAC Bi La O S
UNIT 2 2 2 4
DELU
DELU
SIMU 0.04 0.08 1.7
RIGU
RIGU
ISOR O006 La02 S004 Bi01 S003
 
L.S. 10
PLAN  20
TEMP 23
BOND $H
LIST 6
MORE -1
CONF
fmap 2
acta 52
OMIT -3 50
REM <olex2.extras>
REM <HklSrc "%.\\Yu_Wang_08Aug16_0ma_a.hkl">
REM </olex2.extras>
 
WGHT    0.100000
FVAR       0.33663
BI01  1    0.251037    0.750000    0.129289    10.50000   -0.00518    0.03640 =
         0.03095    0.00000    0.00179    0.00000
LA02  2    0.748182    0.250000    0.408077    10.50000   -0.01072    0.03968 =
         0.02809    0.00000    0.00291    0.00000
S003  4    0.744329    0.250000    0.116385    10.50000   -0.01279    0.02925 =
         0.03911    0.00000    0.00736    0.00000
S004  4    0.261437    0.750000    0.311622    10.50000   -0.00892    0.03303 =
         0.02883    0.00000    0.00892    0.00000
O006  3    0.761921    0.750000    0.494817    10.50000    0.00323    0.03929 =
         0.02510    0.00000    0.00569    0.00000
HKLF 4
 
REM  Yu_Wang_08Aug16_0ma_a.res in P2(1)/m
REM R1 =  0.1564 for     415 Fo > 4sig(Fo)  and  0.1596 for all     438 data
REM     31 parameters refined using     58 restraints
 
END  
     
WGHT      0.2000      0.0000 

REM Highest difference peak  5.671,  deepest hole-12.229,  1-sigma level  1.856
Q1    1   0.5458  0.7500  0.0352  10.50000  0.05    5.67
Q2    1   0.7621  0.0900  0.3370  11.00000  0.05    5.63
Q3    1  -0.2183  0.7500  0.2240  10.50000  0.05    5.62
Q4    1   0.5924  0.2500  0.3455  10.50000  0.05    5.01
Q5    1   0.3061  0.7500  0.2626  10.50000  0.05    4.91
Q6    1   0.0231  0.7500  0.0555  10.50000  0.05    4.86
Q7    1   0.8659  0.1095  0.4050  11.00000  0.05    4.85
Q8    1   0.3551  0.7500  0.1879  10.50000  0.05    4.74
Q9    1   0.1455  0.7500  0.0813  10.50000  0.05    4.60
Q10   1   0.6900  0.0994  0.0028  11.00000  0.05    4.50
Q11   1  -0.0465  0.7500  0.2226  10.50000  0.05    4.37
Q12   1   0.0876  0.9485  0.2693  11.00000  0.05    4.33
Q13   1   1.0390  0.7500  0.5168  10.50000  0.05    4.30
Q14   1   0.3755  0.7500  0.3790  10.50000  0.05    4.12
Q15   1   0.7616 -0.1633  0.0344  11.00000  0.05    3.91
Q16   1   0.6065  0.7500  0.2149  10.50000  0.05    3.87
Q17   1   0.1208  0.9142  0.1299  11.00000  0.05    3.83
Q18   1   0.2861  0.8903  0.0629  11.00000  0.05    3.61
Q19   1   0.3733  0.9122  0.1376  11.00000  0.05    3.50
Q20   1   0.6219  1.1011  0.5547  11.00000  0.05    3.46

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.1564 for 415 Fo > 4sig(Fo) and 0.1596 for all 2378 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 5.67, deepest hole -12.23
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1596
  REM R1_gt = 0.1564
  REM wR_ref = 0.4041
  REM GOOF = 3.658
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 2378
  REM Reflections_gt = 415
  REM Parameters = n/a
  REM Hole = -12.23
  REM Peak = 5.67
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
