# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_BaGeSO
_database_code_depnum_ccdc_archive 'CCDC 1919979'
loop_
_audit_author_name
_audit_author_address
'Xian Zhang'
;Qian Xuesen Laboratory of Space Technology, China Academy of Space Technology
China
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Ge O S2'
_chemical_formula_weight         290.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ge Ge 0.1547 1.8001 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   4.84411(12)
_cell_length_b                   8.41328(19)
_cell_length_c                   12.0451(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     490.90(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    926
_cell_measurement_theta_min      4.216
_cell_measurement_theta_max      30.043

_exptl_crystal_description       needle
_exptl_crystal_colour            transparent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.925
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    14.770
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.087
_exptl_absorpt_correction_T_max  0.238
_exptl_absorpt_process_details   
;
CrysalisPro, Agilent Technologies,
Version 1.171.36.32(release 02-08-2013 CrysAlis171 .NET)
(compiled Aug 2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12246
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         30.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1362
_reflns_number_gt                1357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_max     0.959
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²+0.1583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0233(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.003(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1362
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0120
_refine_ls_R_factor_gt           0.0120
_refine_ls_wR_factor_ref         0.0264
_refine_ls_wR_factor_gt          0.0264
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ba Ba 0.09607(3) -0.08011(2) 0.65128(2) 0.01139(7) Uani 1 1 d . . . . .
Ge Ge 0.26206(6) 0.33459(3) 0.56862(2) 0.00663(8) Uani 1 1 d . . . . .
S1 S 0.40982(16) 0.24754(9) 0.72660(6) 0.01142(15) Uani 1 1 d . . . . .
S2 S 0.08934(16) -0.43185(9) 0.54448(7) 0.01399(15) Uani 1 1 d . . . . .
O O 0.5137(4) 0.3175(2) 0.46147(18) 0.0093(4) Uani 1 1 d . . . . .

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
Ba 0.01071(10) 0.00837(9) 0.01508(10) 0.00390(7) -0.00285(7) -0.00107(7)
Ge 0.00703(14) 0.00629(14) 0.00658(14) -0.00033(10) 0.00041(11) -0.00052(12)
S1 0.0127(3) 0.0135(3) 0.0080(3) 0.0008(3) -0.0027(3) -0.0025(3)
S2 0.0143(3) 0.0071(3) 0.0206(4) -0.0031(3) -0.0023(3) 0.0031(3)
O 0.0088(9) 0.0084(9) 0.0107(9) 0.0025(8) 0.0028(8) 0.0005(8)

_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
Ba O 2.624(2) 4_456 ?
Ba S1 3.1616(8) 3_646 ?
Ba S1 3.2049(8) 3_546 ?
Ba S2 3.2270(8) . ?
Ba S1 3.2760(8) . ?
Ba S2 3.3584(8) 4_546 ?
Ba S2 3.4052(8) 4_446 ?
Ba Ge 3.7163(3) . ?
Ba Ge 3.7283(3) 4_456 ?
Ba Ge 3.8611(3) 3_546 ?
Ge O 1.781(2) . ?
Ge O 1.793(2) 4_456 ?
Ge S2 2.1554(8) 1_565 ?
Ge S1 2.1610(8) . ?
Ge Ba 3.7282(3) 4_556 ?
Ge Ba 3.8611(3) 3_556 ?
S1 Ba 3.1616(8) 3_656 ?
S1 Ba 3.2050(8) 3_556 ?
S2 Ge 2.1554(8) 1_545 ?
S2 Ba 3.3584(8) 4_446 ?
S2 Ba 3.4051(8) 4_546 ?
O Ge 1.793(2) 4_556 ?
O Ba 2.624(2) 4_556 ?

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
O Ba S1 137.91(5) 4_456 3_646 ?
O Ba S1 120.15(5) 4_456 3_546 ?
S1 Ba S1 99.08(2) 3_646 3_546 ?
O Ba S2 124.36(5) 4_456 . ?
S1 Ba S2 76.85(2) 3_646 . ?
S1 Ba S2 76.13(2) 3_546 . ?
O Ba S1 60.35(5) 4_456 . ?
S1 Ba S1 84.596(8) 3_646 . ?
S1 Ba S1 127.469(15) 3_546 . ?
S2 Ba S1 152.47(2) . . ?
O Ba S2 73.71(5) 4_456 4_546 ?
S1 Ba S2 78.57(2) 3_646 4_546 ?
S1 Ba S2 151.619(19) 3_546 4_546 ?
S2 Ba S2 75.81(2) . 4_546 ?
S1 Ba S2 80.743(19) . 4_546 ?
O Ba S2 60.47(5) 4_456 4_446 ?
S1 Ba S2 151.82(2) 3_646 4_446 ?
S1 Ba S2 77.291(19) 3_546 4_446 ?
S2 Ba S2 75.155(18) . 4_446 ?
S1 Ba S2 120.088(19) . 4_446 ?
S2 Ba S2 91.48(2) 4_546 4_446 ?
O Ba Ge 26.32(5) 4_456 . ?
S1 Ba Ge 113.044(16) 3_646 . ?
S1 Ba Ge 135.493(15) 3_546 . ?
S2 Ba Ge 139.143(16) . . ?
S1 Ba Ge 35.296(14) . . ?
S2 Ba Ge 68.274(14) 4_546 . ?
S2 Ba Ge 86.715(14) 4_446 . ?
O Ba Ge 25.82(5) 4_456 4_456 ?
S1 Ba Ge 155.952(15) 3_646 4_456 ?
S1 Ba Ge 104.176(14) 3_546 4_456 ?
S2 Ba Ge 102.739(15) . 4_456 ?
S1 Ba Ge 86.094(14) . 4_456 ?
S2 Ba Ge 78.076(15) 4_546 4_456 ?
S2 Ba Ge 34.801(13) 4_446 4_456 ?
Ge Ba Ge 51.932(6) . 4_456 ?
O Ba Ge 122.72(5) 4_456 3_546 ?
S1 Ba Ge 81.276(15) 3_646 3_546 ?
S1 Ba Ge 34.034(14) 3_546 3_546 ?
S2 Ba Ge 99.982(16) . 3_546 ?
S1 Ba Ge 97.057(14) . 3_546 ?
S2 Ba Ge 159.839(15) 4_546 3_546 ?
S2 Ba Ge 106.660(14) 4_446 3_546 ?
Ge Ba Ge 120.387(8) . 3_546 ?
Ge Ba Ge 121.923(5) 4_456 3_546 ?
O Ge O 104.78(5) . 4_456 ?
O Ge S2 103.98(7) . 1_565 ?
O Ge S2 111.28(7) 4_456 1_565 ?
O Ge S1 112.58(7) . . ?
O Ge S1 99.11(7) 4_456 . ?
S2 Ge S1 123.80(3) 1_565 . ?
O Ge Ba 105.45(7) . . ?
O Ge Ba 40.46(7) 4_456 . ?
S2 Ge Ba 143.90(2) 1_565 . ?
S1 Ge Ba 61.16(2) . . ?
O Ge Ba 39.91(7) . 4_556 ?
O Ge Ba 122.88(7) 4_456 4_556 ?
S2 Ge Ba 64.38(2) 1_565 4_556 ?
S1 Ge Ba 132.04(2) . 4_556 ?
Ba Ge Ba 143.552(9) . 4_556 ?
O Ge Ba 162.88(7) . 3_556 ?
O Ge Ba 90.45(7) 4_456 3_556 ?
S2 Ge Ba 76.94(2) 1_565 3_556 ?
S1 Ge Ba 56.11(2) . 3_556 ?
Ba Ge Ba 80.978(6) . 3_556 ?
Ba Ge Ba 135.462(8) 4_556 3_556 ?
Ge S1 Ba 120.34(3) . 3_656 ?
Ge S1 Ba 89.86(3) . 3_556 ?
Ba S1 Ba 99.08(2) 3_656 3_556 ?
Ge S1 Ba 83.55(2) . . ?
Ba S1 Ba 150.00(3) 3_656 . ?
Ba S1 Ba 98.81(2) 3_556 . ?
Ge S2 Ba 141.11(3) 1_545 . ?
Ge S2 Ba 113.47(3) 1_545 4_446 ?
Ba S2 Ba 105.04(2) . 4_446 ?
Ge S2 Ba 80.82(2) 1_545 4_546 ?
Ba S2 Ba 103.98(2) . 4_546 ?
Ba S2 Ba 91.48(2) 4_446 4_546 ?
Ge O Ge 131.54(12) . 4_556 ?
Ge O Ba 114.28(10) . 4_556 ?
Ge O Ba 113.22(10) 4_556 4_556 ?

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.124

_shelx_res_file                  
;

    BaGeSO.res created by SHELXL-2014/7

TITL BaGeSO in P2(1)2(1)2(1)
CELL 0.71073   4.84411   8.41328  12.04510  90.0000  90.0000  90.0000
ZERR    4.00   0.00012   0.00019   0.00028   0.0000   0.0000   0.0000
LATT -1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SFAC O  S  Ge Ba
UNIT 4  4  4  4
L.S. 20
ACTA
BOND
FMAP 2
PLAN 2
TWIN
WGHT    0.010400    0.158300
EXTI    0.023322
BASF   0.00280
FVAR       0.27350
MOLE 1
BA    4    0.096065   -0.080110    0.651275    11.00000    0.01071    0.00837 =
         0.01508    0.00390   -0.00285   -0.00107
GE    3    0.262058    0.334587    0.568615    11.00000    0.00703    0.00629 =
         0.00658   -0.00033    0.00041   -0.00052
S1    2    0.409822    0.247542    0.726598    11.00000    0.01269    0.01355 =
         0.00802    0.00085   -0.00269   -0.00249
S2    2    0.089335   -0.431854    0.544476    11.00000    0.01432    0.00707 =
         0.02059   -0.00310   -0.00227    0.00311
O     1    0.513727    0.317508    0.461473    11.00000    0.00881    0.00841 =
         0.01072    0.00250    0.00277    0.00051
HKLF 4

REM  BaGeSO in P2(1)2(1)2(1)
REM R1 =  0.0120 for    1357 Fo > 4sig(Fo)  and  0.0120 for all    1362 data
REM     48 parameters refined using      0 restraints

END

WGHT      0.0129      0.0664

REM Highest difference peak  0.670,  deepest hole -0.595,  1-sigma level  0.124
Q1    1  -0.0703 -0.0794  0.6642  11.00000  0.05    0.67
Q2    1   0.0825  0.0094  0.6707  11.00000  0.05    0.63
;
_shelx_res_checksum              61652
####################################################################### 
# 
# 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_exp_3280
_database_code_depnum_ccdc_archive 'CCDC 1919980'
loop_
_audit_author_name
_audit_author_address
'Xian Zhang'
;Qian Xuesen Laboratory of Space Technology, China Academy of Space Technology
China
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ge O S2 Sr'
_chemical_formula_weight         240.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   4.6627(4)
_cell_length_b                   8.0622(7)
_cell_length_c                   12.0975(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     454.77(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    926
_cell_measurement_theta_min      4.216
_cell_measurement_theta_max      30.043

_exptl_crystal_description       needle
_exptl_crystal_colour            transparent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.510
_exptl_crystal_F_000             376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    19.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_T_max  0.226
_exptl_absorpt_process_details   
;
CrysalisPro, Agilent Technologies,
Version 1.171.36.32(release 02-08-2013 CrysAlis171 .NET)
(compiled Aug 2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1645
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.036
_diffrn_reflns_theta_max         30.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1135
_reflns_number_gt                1028
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.005(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1135
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sr Sr 0.89097(15) 0.57950(9) 0.85486(6) 0.00954(17) Uani 1 1 d . . . . .
Ge Ge 0.74051(16) 0.15657(9) 0.93069(6) 0.00549(17) Uani 1 1 d . . . . .
S1 S 0.9155(4) 0.9162(2) 0.96623(16) 0.0116(4) Uani 1 1 d . . . . .
S2 S 0.6045(4) 0.2396(2) 0.76897(15) 0.0099(4) Uani 1 1 d . . . . .
O O 0.4817(10) 0.1767(7) 1.0387(4) 0.0065(11) Uani 1 1 d . . . . .

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
Sr 0.0095(3) 0.0085(3) 0.0106(3) 0.0027(3) -0.0016(3) -0.0009(3)
Ge 0.0056(3) 0.0063(3) 0.0045(4) -0.0001(3) 0.0005(3) -0.0004(4)
S1 0.0124(9) 0.0076(8) 0.0148(9) -0.0021(8) -0.0025(8) 0.0024(10)
S2 0.0106(8) 0.0134(9) 0.0057(9) 0.0000(7) -0.0026(8) -0.0018(9)
O 0.005(2) 0.007(2) 0.007(3) 0.002(2) 0.0003(19) 0.002(2)

_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
Sr O 2.470(5) 4_557 ?
Sr S1 3.032(2) . ?
Sr S2 3.041(2) 3_656 ?
Sr S2 3.073(2) 3_756 ?
Sr S1 3.098(2) 4_467 ?
Sr S2 3.221(2) . ?
Sr S1 3.266(2) 4_567 ?
Sr Ge 3.6000(11) . ?
Sr Ge 3.6069(10) 4_557 ?
Sr Sr 4.6627(4) 1_455 ?
Sr Sr 4.6627(4) 1_655 ?
Ge O 1.786(5) . ?
Ge O 1.791(5) 4_557 ?
Ge S1 2.147(2) 1_545 ?
Ge S2 2.1629(19) . ?
Ge Sr 3.6068(10) 4_457 ?
S1 Ge 2.147(2) 1_565 ?
S1 Sr 3.098(2) 4_567 ?
S1 Sr 3.266(2) 4_467 ?
S2 Sr 3.041(2) 3_646 ?
S2 Sr 3.073(2) 3_746 ?
O Ge 1.791(5) 4_457 ?
O Sr 2.470(5) 4_457 ?

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
O Sr S1 120.69(13) 4_557 . ?
O Sr S2 137.88(11) 4_557 3_656 ?
S1 Sr S2 82.39(5) . 3_656 ?
O Sr S2 118.30(11) 4_557 3_756 ?
S1 Sr S2 79.15(5) . 3_756 ?
S2 Sr S2 99.39(6) 3_656 3_756 ?
O Sr S1 76.58(12) 4_557 4_467 ?
S1 Sr S1 72.93(6) . 4_467 ?
S2 Sr S1 78.22(6) 3_656 4_467 ?
S2 Sr S1 152.06(6) 3_756 4_467 ?
O Sr S2 61.82(12) 4_557 . ?
S1 Sr S2 157.01(6) . . ?
S2 Sr S2 83.52(3) 3_656 . ?
S2 Sr S2 121.17(4) 3_756 . ?
S1 Sr S2 86.46(5) 4_467 . ?
O Sr S1 62.31(11) 4_557 4_567 ?
S1 Sr S1 70.59(5) . 4_567 ?
S2 Sr S1 152.97(6) 3_656 4_567 ?
S2 Sr S1 75.24(5) 3_756 4_567 ?
S1 Sr S1 94.17(5) 4_467 4_567 ?
S2 Sr S1 122.24(6) . 4_567 ?
O Sr Ge 26.96(11) 4_557 . ?
S1 Sr Ge 137.89(5) . . ?
S2 Sr Ge 112.30(4) 3_656 . ?
S2 Sr Ge 132.16(4) 3_756 . ?
S1 Sr Ge 72.14(4) 4_467 . ?
S2 Sr Ge 36.44(4) . . ?
S1 Sr Ge 89.27(4) 4_567 . ?
O Sr Ge 26.69(11) 4_557 4_557 ?
S1 Sr Ge 97.80(4) . 4_557 ?
S2 Sr Ge 157.16(5) 3_656 4_557 ?
S2 Sr Ge 103.08(4) 3_756 4_557 ?
S1 Sr Ge 80.03(4) 4_467 4_557 ?
S2 Sr Ge 88.31(4) . 4_557 ?
S1 Sr Ge 35.97(4) 4_567 4_557 ?
Ge Sr Ge 53.486(18) . 4_557 ?
O Sr Sr 99.86(11) 4_557 1_455 ?
S1 Sr Sr 92.16(4) . 1_455 ?
S2 Sr Sr 40.56(4) 3_656 1_455 ?
S2 Sr Sr 139.95(4) 3_756 1_455 ?
S1 Sr Sr 44.32(4) 4_467 1_455 ?
S2 Sr Sr 65.49(4) . 1_455 ?
S1 Sr Sr 138.49(3) 4_567 1_455 ?
Ge Sr Sr 78.762(16) . 1_455 ?
Ge Sr Sr 116.863(17) 4_557 1_455 ?
O Sr Sr 80.14(11) 4_557 1_655 ?
S1 Sr Sr 87.84(4) . 1_655 ?
S2 Sr Sr 139.44(4) 3_656 1_655 ?
S2 Sr Sr 40.05(4) 3_756 1_655 ?
S1 Sr Sr 135.68(4) 4_467 1_655 ?
S2 Sr Sr 114.50(4) . 1_655 ?
S1 Sr Sr 41.51(3) 4_567 1_655 ?
Ge Sr Sr 101.237(16) . 1_655 ?
Ge Sr Sr 63.136(17) 4_557 1_655 ?
Sr Sr Sr 180.0 1_455 1_655 ?
O Ge O 101.82(12) . 4_557 ?
O Ge S1 101.09(18) . 1_545 ?
O Ge S1 113.42(17) 4_557 1_545 ?
O Ge S2 115.82(16) . . ?
O Ge S2 97.98(16) 4_557 . ?
S1 Ge S2 124.90(8) 1_545 . ?
O Ge Sr 103.42(18) . . ?
O Ge Sr 38.70(16) 4_557 . ?
S1 Ge Sr 146.33(6) 1_545 . ?
S2 Ge Sr 62.20(5) . . ?
O Ge Sr 38.41(17) . 4_457 ?
O Ge Sr 122.08(16) 4_557 4_457 ?
S1 Ge Sr 63.33(6) 1_545 4_457 ?
S2 Ge Sr 132.95(6) . 4_457 ?
Sr Ge Sr 140.46(2) . 4_457 ?
Ge S1 Sr 134.82(8) 1_565 . ?
Ge S1 Sr 113.69(8) 1_565 4_567 ?
Sr S1 Sr 110.33(6) . 4_567 ?
Ge S1 Sr 80.70(6) 1_565 4_467 ?
Sr S1 Sr 106.01(6) . 4_467 ?
Sr S1 Sr 94.17(5) 4_567 4_467 ?
Ge S2 Sr 122.48(8) . 3_646 ?
Ge S2 Sr 94.96(7) . 3_746 ?
Sr S2 Sr 99.39(6) 3_646 3_746 ?
Ge S2 Sr 81.36(6) . . ?
Sr S2 Sr 146.63(7) 3_646 . ?
Sr S2 Sr 101.37(6) 3_746 . ?
Ge O Ge 130.1(3) . 4_457 ?
Ge O Sr 114.9(3) . 4_457 ?
Ge O Sr 114.3(2) 4_457 4_457 ?

_refine_diff_density_max         0.842
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.203

_shelx_res_file                  
;

    exp_3280.res created by SHELXL-2014/7

TITL exp_3280 in P2(1)2(1)2(1)
CELL 0.71073   4.66274   8.06217  12.09752  90.0000  90.0000  90.0000
ZERR    4.00   0.00044   0.00073   0.00128   0.0000   0.0000   0.0000
LATT -1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SFAC O  S  Ge Sr
UNIT 4  4  4  4
L.S. 20
ACTA
BOND
FMAP 2
PLAN 1
TWIN
WGHT    0.019600
BASF   0.00547
FVAR       0.50110
MOLE 1
SR    4    0.890974    0.579501    0.854857    11.00000    0.00949    0.00851 =
         0.01061    0.00272   -0.00156   -0.00092
GE    3    0.740514    0.156573    0.930688    11.00000    0.00563    0.00633 =
         0.00451   -0.00009    0.00049   -0.00038
S1    2    0.915526    0.916161    0.966231    11.00000    0.01237    0.00762 =
         0.01480   -0.00209   -0.00246    0.00243
S2    2    0.604465    0.239599    0.768967    11.00000    0.01055    0.01339 =
         0.00566    0.00003   -0.00259   -0.00183
O     1    0.481710    0.176694    1.038718    11.00000    0.00496    0.00735 =
         0.00724    0.00170    0.00027    0.00247
HKLF 4

REM  exp_3280 in P2(1)2(1)2(1)
REM R1 =  0.0287 for    1028 Fo > 4sig(Fo)  and  0.0345 for all    1135 data
REM     47 parameters refined using      0 restraints

END

WGHT      0.0196      0.0000

REM Highest difference peak  0.842,  deepest hole -0.662,  1-sigma level  0.203
Q1    1   0.9161  1.0045  0.9315  11.00000  0.05    0.84
;
_shelx_res_checksum              12961
