# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_h
_database_code_depnum_ccdc_archive 'CCDC 1879277'
_audit_update_record             
;
2018-11-15 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            SrCdSnS4
_chemical_melting_point          'not measured'
_chemical_formula_moiety         SrCdSnS4
_chemical_formula_sum            'Cd S4 Sn Sr'
_chemical_formula_weight         446.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.9017(14)
_cell_length_b                   21.0626(12)
_cell_length_c                   13.0676(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5752.9(6)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2061
_cell_measurement_theta_min      3.8680
_cell_measurement_theta_max      28.1340

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    4.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6400
_exptl_absorpt_coefficient_mu    14.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5263
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         25.49
_reflns_number_total             2298
_reflns_number_gt                1581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0208P)²+140.4122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000085(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         2298
_refine_ls_number_parameters     129
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.005

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
Sn1 Sn 0.12551(9) 0.36274(6) 0.44135(6) 0.0099(3) Uani 1 1 d . . .
Sn2 Sn 0.37477(10) 0.43133(6) 0.65089(7) 0.0100(3) Uani 1 1 d . . .
Cd1 Cd 0.12408(11) 0.38809(7) 0.18999(8) 0.0178(3) Uani 1 1 d . . .
Cd2 Cd 0.37510(11) 0.32465(7) 0.46765(8) 0.0184(3) Uani 1 1 d . . .
Sr1 Sr 0.5000 0.5000 0.4407(3) 0.0123(6) Uani 1 2 d S . .
Sr2 Sr 0.0000 0.5000 0.4361(3) 0.0122(6) Uani 1 2 d S . .
Sr3 Sr 0.25306(6) 0.49858(12) 0.4393(2) 0.0129(5) Uani 1 1 d . . .
S1 S 0.3755(4) 0.52981(18) 0.5567(3) 0.0087(14) Uani 1 1 d . . .
S2 S 0.3738(4) 0.46313(19) 0.8260(3) 0.0118(12) Uani 1 1 d . . .
S3 S 0.2134(3) 0.3701(3) 0.3244(4) 0.0139(14) Uani 1 1 d . . .
S4 S 0.4641(3) 0.3777(3) 0.5780(4) 0.0126(13) Uani 1 1 d . . .
S5 S 0.0364(3) 0.3699(3) 0.3255(4) 0.0131(14) Uani 1 1 d . . .
S6 S 0.2858(3) 0.3781(3) 0.5733(4) 0.0116(14) Uani 1 1 d . . .
S7 S 0.1259(4) 0.46038(19) 0.5392(3) 0.0112(14) Uani 1 1 d . . .
S8 S 0.3722(4) 0.2170(2) 0.5683(3) 0.0143(13) Uani 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
Sn1 S8 2.361(5) 14 ?
Sn1 S3 2.395(6) . ?
Sn1 S5 2.405(6) . ?
Sn1 S7 2.422(4) . ?
Sn1 Cd1 3.3279(11) . ?
Sn1 Sr2 3.9046(16) . ?
Sn1 Sr3 3.911(3) . ?
Sn2 S4 2.381(6) . ?
Sn2 S2 2.384(4) . ?
Sn2 S6 2.396(6) . ?
Sn2 S1 2.412(4) . ?
Sn2 Cd2 3.2837(11) . ?
Sn2 Sr3 4.016(3) . ?
Cd1 S1 2.454(4) 10_564 ?
Cd1 S5 2.577(6) . ?
Cd1 S3 2.592(6) . ?
Cd1 S2 2.601(4) 15_454 ?
Cd1 Sr2 3.923(2) 7_554 ?
Cd1 Sr3 3.962(3) 8_544 ?
Cd2 S7 2.446(4) 7_554 ?
Cd2 S6 2.580(6) . ?
Cd2 S4 2.606(7) . ?
Cd2 S8 2.623(4) . ?
Sr1 S1 3.077(7) 2_665 ?
Sr1 S1 3.077(7) . ?
Sr1 S8 3.093(7) 12_554 ?
Sr1 S8 3.093(7) 7_554 ?
Sr1 S6 3.193(6) 12_554 ?
Sr1 S6 3.193(6) 7_554 ?
Sr1 S4 3.227(6) 2_665 ?
Sr1 S4 3.227(6) . ?
Sr2 S7 3.071(8) . ?
Sr2 S7 3.071(8) 2_565 ?
Sr2 S2 3.103(7) 9_454 ?
Sr2 S2 3.103(7) 10_564 ?
Sr2 S5 3.190(6) . ?
Sr2 S5 3.190(6) 2_565 ?
Sr2 S3 3.201(6) 4 ?
Sr2 S3 3.201(6) 15_455 ?
Sr2 Sn1 3.9046(16) 2_565 ?
Sr2 Cd1 3.923(2) 4 ?
Sr2 Cd1 3.923(2) 15_455 ?
Sr3 S1 3.055(7) . ?
Sr3 S7 3.069(8) . ?
Sr3 S8 3.121(7) 12_554 ?
Sr3 S2 3.142(7) 10_564 ?
Sr3 S6 3.158(6) . ?
Sr3 S4 3.160(6) 12_554 ?
Sr3 S3 3.204(6) . ?
Sr3 S5 3.221(6) 4 ?
Sr3 Cd1 3.962(3) 4 ?
S1 Cd1 2.454(4) 10_565 ?
S2 Cd1 2.601(4) 7 ?
S2 Sr2 3.103(7) 9 ?
S2 Sr3 3.142(7) 10_565 ?
S3 Sr2 3.201(6) 7_554 ?
S4 Sr3 3.160(6) 16_545 ?
S5 Sr3 3.221(6) 8_544 ?
S6 Sr1 3.193(6) 15_455 ?
S7 Cd2 2.446(4) 15_455 ?
S8 Sn1 2.361(5) 14 ?
S8 Sr1 3.093(7) 15_455 ?
S8 Sr3 3.121(7) 16_545 ?

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
S8 Sn1 S3 118.6(2) 14 . ?
S8 Sn1 S5 120.2(2) 14 . ?
S3 Sn1 S5 100.87(14) . . ?
S8 Sn1 S7 103.45(16) 14 . ?
S3 Sn1 S7 106.3(2) . . ?
S5 Sn1 S7 106.3(2) . . ?
S8 Sn1 Cd1 143.90(11) 14 . ?
S3 Sn1 Cd1 50.71(14) . . ?
S5 Sn1 Cd1 50.33(15) . . ?
S7 Sn1 Cd1 112.64(10) . . ?
S8 Sn1 Sr2 123.54(18) 14 . ?
S3 Sn1 Sr2 117.17(15) . . ?
S5 Sn1 Sr2 54.70(14) . . ?
S7 Sn1 Sr2 51.87(18) . . ?
Cd1 Sn1 Sr2 81.82(6) . . ?
S8 Sn1 Sr3 120.75(18) 14 . ?
S3 Sn1 Sr3 54.93(14) . . ?
S5 Sn1 Sr3 118.53(14) . . ?
S7 Sn1 Sr3 51.71(18) . . ?
Cd1 Sn1 Sr3 83.22(5) . . ?
Sr2 Sn1 Sr3 85.19(4) . . ?
S4 Sn2 S2 121.6(2) . . ?
S4 Sn2 S6 102.58(15) . . ?
S2 Sn2 S6 122.1(2) . . ?
S4 Sn2 S1 101.5(2) . . ?
S2 Sn2 S1 104.38(13) . . ?
S6 Sn2 S1 101.0(2) . . ?
S4 Sn2 Cd2 51.85(15) . . ?
S2 Sn2 Cd2 153.13(10) . . ?
S6 Sn2 Cd2 51.18(15) . . ?
S1 Sn2 Cd2 102.49(10) . . ?
S4 Sn2 Sr3 112.88(14) . . ?
S2 Sn2 Sr3 123.81(17) . . ?
S6 Sn2 Sr3 51.82(13) . . ?
S1 Sn2 Sr3 49.40(18) . . ?
Cd2 Sn2 Sr3 74.96(5) . . ?
S1 Cd1 S5 126.5(2) 10_564 . ?
S1 Cd1 S3 125.6(2) 10_564 . ?
S5 Cd1 S3 91.45(12) . . ?
S1 Cd1 S2 99.84(14) 10_564 15_454 ?
S5 Cd1 S2 105.67(19) . 15_454 ?
S3 Cd1 S2 105.6(2) . 15_454 ?
S1 Cd1 Sn1 144.44(10) 10_564 . ?
S5 Cd1 Sn1 45.93(13) . . ?
S3 Cd1 Sn1 45.67(13) . . ?
S2 Cd1 Sn1 115.71(10) 15_454 . ?
S1 Cd1 Sr2 120.71(18) 10_564 7_554 ?
S5 Cd1 Sr2 112.08(13) . 7_554 ?
S3 Cd1 Sr2 54.31(14) . 7_554 ?
S2 Cd1 Sr2 52.14(16) 15_454 7_554 ?
Sn1 Cd1 Sr2 83.56(6) . 7_554 ?
S1 Cd1 Sr3 121.55(18) 10_564 8_544 ?
S5 Cd1 Sr3 54.15(13) . 8_544 ?
S3 Cd1 Sr3 112.10(14) . 8_544 ?
S2 Cd1 Sr3 52.35(16) 15_454 8_544 ?
Sn1 Cd1 Sr3 83.64(5) . 8_544 ?
Sr2 Cd1 Sr3 84.26(4) 7_554 8_544 ?
S7 Cd2 S6 130.3(2) 7_554 . ?
S7 Cd2 S4 130.7(2) 7_554 . ?
S6 Cd2 S4 91.89(13) . . ?
S7 Cd2 S8 102.56(12) 7_554 . ?
S6 Cd2 S8 95.3(2) . . ?
S4 Cd2 S8 96.3(2) . . ?
S7 Cd2 Sn2 154.38(10) 7_554 . ?
S6 Cd2 Sn2 46.33(13) . . ?
S4 Cd2 Sn2 45.93(13) . . ?
S8 Cd2 Sn2 103.06(11) . . ?
S1 Sr1 S1 120.9(2) 2_665 . ?
S1 Sr1 S8 155.15(8) 2_665 12_554 ?
S1 Sr1 S8 66.55(12) . 12_554 ?
S1 Sr1 S8 66.55(12) 2_665 7_554 ?
S1 Sr1 S8 155.15(8) . 7_554 ?
S8 Sr1 S8 117.7(2) 12_554 7_554 ?
S1 Sr1 S6 127.41(14) 2_665 12_554 ?
S1 Sr1 S6 82.29(13) . 12_554 ?
S8 Sr1 S6 75.42(15) 12_554 12_554 ?
S8 Sr1 S6 75.83(15) 7_554 12_554 ?
S1 Sr1 S6 82.29(13) 2_665 7_554 ?
S1 Sr1 S6 127.41(14) . 7_554 ?
S8 Sr1 S6 75.83(15) 12_554 7_554 ?
S8 Sr1 S6 75.42(15) 7_554 7_554 ?
S6 Sr1 S6 122.6(2) 12_554 7_554 ?
S1 Sr1 S4 72.08(13) 2_665 2_665 ?
S1 Sr1 S4 76.09(15) . 2_665 ?
S8 Sr1 S4 131.22(14) 12_554 2_665 ?
S8 Sr1 S4 85.18(14) 7_554 2_665 ?
S6 Sr1 S4 69.33(15) 12_554 2_665 ?
S6 Sr1 S4 152.51(9) 7_554 2_665 ?
S1 Sr1 S4 76.09(15) 2_665 . ?
S1 Sr1 S4 72.08(13) . . ?
S8 Sr1 S4 85.18(14) 12_554 . ?
S8 Sr1 S4 131.22(14) 7_554 . ?
S6 Sr1 S4 152.51(9) 12_554 . ?
S6 Sr1 S4 69.33(15) 7_554 . ?
S4 Sr1 S4 112.4(2) 2_665 . ?
S7 Sr2 S7 127.9(2) . 2_565 ?
S7 Sr2 S2 149.70(8) . 9_454 ?
S7 Sr2 S2 62.83(11) 2_565 9_454 ?
S7 Sr2 S2 62.83(11) . 10_564 ?
S7 Sr2 S2 149.70(8) 2_565 10_564 ?
S2 Sr2 S2 124.8(2) 9_454 10_564 ?
S7 Sr2 S5 76.19(13) . . ?
S7 Sr2 S5 129.53(14) 2_565 . ?
S2 Sr2 S5 77.15(15) 9_454 . ?
S2 Sr2 S5 78.59(14) 10_564 . ?
S7 Sr2 S5 129.53(14) . 2_565 ?
S7 Sr2 S5 76.19(13) 2_565 2_565 ?
S2 Sr2 S5 78.59(14) 9_454 2_565 ?
S2 Sr2 S5 77.15(15) 10_564 2_565 ?
S5 Sr2 S5 126.1(3) . 2_565 ?
S7 Sr2 S3 76.25(14) . 4 ?
S7 Sr2 S3 75.05(16) 2_565 4 ?
S2 Sr2 S3 131.49(14) 9_454 4 ?
S2 Sr2 S3 82.02(13) 10_564 4 ?
S5 Sr2 S3 151.35(10) . 4 ?
S5 Sr2 S3 68.54(16) 2_565 4 ?
S7 Sr2 S3 75.05(16) . 15_455 ?
S7 Sr2 S3 76.25(14) 2_565 15_455 ?
S2 Sr2 S3 82.02(13) 9_454 15_455 ?
S2 Sr2 S3 131.49(14) 10_564 15_455 ?
S5 Sr2 S3 68.54(16) . 15_455 ?
S5 Sr2 S3 151.35(10) 2_565 15_455 ?
S3 Sr2 S3 111.2(2) 4 15_455 ?
S7 Sr2 Sn1 140.26(11) . 2_565 ?
S7 Sr2 Sn1 38.34(8) 2_565 2_565 ?
S2 Sr2 Sn1 67.81(9) 9_454 2_565 ?
S2 Sr2 Sn1 113.20(10) 10_564 2_565 ?
S5 Sr2 Sn1 143.53(14) . 2_565 ?
S5 Sr2 Sn1 37.98(11) 2_565 2_565 ?
S3 Sr2 Sn1 64.25(11) 4 2_565 ?
S3 Sr2 Sn1 114.50(12) 15_455 2_565 ?
S7 Sr2 Sn1 38.34(8) . . ?
S7 Sr2 Sn1 140.26(11) 2_565 . ?
S2 Sr2 Sn1 113.20(10) 9_454 . ?
S2 Sr2 Sn1 67.81(9) 10_564 . ?
S5 Sr2 Sn1 37.98(11) . . ?
S5 Sr2 Sn1 143.53(14) 2_565 . ?
S3 Sr2 Sn1 114.50(12) 4 . ?
S3 Sr2 Sn1 64.25(11) 15_455 . ?
Sn1 Sr2 Sn1 177.99(11) 2_565 . ?
S7 Sr2 Cd1 67.74(9) . 4 ?
S7 Sr2 Cd1 111.56(10) 2_565 4 ?
S2 Sr2 Cd1 139.62(10) 9_454 4 ?
S2 Sr2 Cd1 41.43(8) 10_564 4 ?
S5 Sr2 Cd1 118.87(12) . 4 ?
S5 Sr2 Cd1 61.90(11) 2_565 4 ?
S3 Sr2 Cd1 41.12(11) 4 4 ?
S3 Sr2 Cd1 137.62(14) 15_455 4 ?
Sn1 Sr2 Cd1 84.35(2) 2_565 4 ?
Sn1 Sr2 Cd1 95.62(2) . 4 ?
S7 Sr2 Cd1 111.56(10) . 15_455 ?
S7 Sr2 Cd1 67.74(9) 2_565 15_455 ?
S2 Sr2 Cd1 41.43(8) 9_454 15_455 ?
S2 Sr2 Cd1 139.62(10) 10_564 15_455 ?
S5 Sr2 Cd1 61.90(11) . 15_455 ?
S5 Sr2 Cd1 118.87(12) 2_565 15_455 ?
S3 Sr2 Cd1 137.62(14) 4 15_455 ?
S3 Sr2 Cd1 41.12(11) 15_455 15_455 ?
Sn1 Sr2 Cd1 95.62(2) 2_565 15_455 ?
Sn1 Sr2 Cd1 84.35(2) . 15_455 ?
Cd1 Sr2 Cd1 178.51(11) 4 15_455 ?
S1 Sr3 S7 124.6(2) . . ?
S1 Sr3 S8 66.46(12) . 12_554 ?
S7 Sr3 S8 152.03(16) . 12_554 ?
S1 Sr3 S2 152.63(14) . 10_564 ?
S7 Sr3 S2 62.40(12) . 10_564 ?
S8 Sr3 S2 121.41(19) 12_554 10_564 ?
S1 Sr3 S6 73.31(14) . . ?
S7 Sr3 S6 75.01(16) . . ?
S8 Sr3 S6 85.89(14) 12_554 . ?
S2 Sr3 S6 130.58(16) 10_564 . ?
S1 Sr3 S4 82.18(14) . 12_554 ?
S7 Sr3 S4 127.55(16) . 12_554 ?
S8 Sr3 S4 76.66(15) 12_554 12_554 ?
S2 Sr3 S4 75.25(16) 10_564 12_554 ?
S6 Sr3 S4 154.12(10) . 12_554 ?
S1 Sr3 S3 129.32(15) . . ?
S7 Sr3 S3 75.76(14) . . ?
S8 Sr3 S3 78.37(16) 12_554 . ?
S2 Sr3 S3 77.17(14) 10_564 . ?
S6 Sr3 S3 68.73(18) . . ?
S4 Sr3 S3 124.6(2) 12_554 . ?
S1 Sr3 S5 76.47(15) . 4 ?
S7 Sr3 S5 75.60(14) . 4 ?
S8 Sr3 S5 131.52(15) 12_554 4 ?
S2 Sr3 S5 80.83(14) 10_564 4 ?
S6 Sr3 S5 112.73(17) . 4 ?
S4 Sr3 S5 68.09(18) 12_554 4 ?
S3 Sr3 S5 149.64(10) . 4 ?
S1 Sr3 Sn1 136.47(11) . . ?
S7 Sr3 Sn1 38.26(8) . . ?
S8 Sr3 Sn1 114.64(12) 12_554 . ?
S2 Sr3 Sn1 67.40(10) 10_564 . ?
S6 Sr3 Sn1 63.66(12) . . ?
S4 Sr3 Sn1 141.35(13) 12_554 . ?
S3 Sr3 Sn1 37.72(11) . . ?
S5 Sr3 Sn1 113.71(12) 4 . ?
S1 Sr3 Cd1 113.63(11) . 4 ?
S7 Sr3 Cd1 67.20(9) . 4 ?
S8 Sr3 Cd1 136.04(11) 12_554 4 ?
S2 Sr3 Cd1 40.95(8) 10_564 4 ?
S6 Sr3 Cd1 137.73(12) . 4 ?
S4 Sr3 Cd1 60.54(12) 12_554 4 ?
S3 Sr3 Cd1 117.02(13) . 4 ?
S5 Sr3 Cd1 40.42(11) 4 4 ?
Sn1 Sr3 Cd1 94.90(3) . 4 ?
S1 Sr3 Sn2 36.83(8) . . ?
S7 Sr3 Sn2 99.40(13) . . ?
S8 Sr3 Sn2 75.18(11) 12_554 . ?
S2 Sr3 Sn2 161.73(14) 10_564 . ?
S6 Sr3 Sn2 36.61(11) . . ?
S4 Sr3 Sn2 118.88(12) 12_554 . ?
S3 Sr3 Sn2 100.86(13) . . ?
S5 Sr3 Sn2 93.53(12) 4 . ?
Sn1 Sr3 Sn2 99.73(6) . . ?
Cd1 Sr3 Sn2 133.23(8) 4 . ?
Sn2 S1 Cd1 104.10(16) . 10_565 ?
Sn2 S1 Sr3 93.8(2) . . ?
Cd1 S1 Sr3 120.7(3) 10_565 . ?
Sn2 S1 Sr1 94.7(2) . . ?
Cd1 S1 Sr1 119.4(3) 10_565 . ?
Sr3 S1 Sr1 114.65(14) . . ?
Sn2 S2 Cd1 108.63(16) . 7 ?
Sn2 S2 Sr2 120.5(3) . 9 ?
Cd1 S2 Sr2 86.43(17) 7 9 ?
Sn2 S2 Sr3 122.1(3) . 10_565 ?
Cd1 S2 Sr3 86.70(18) 7 10_565 ?
Sr2 S2 Sr3 115.76(15) 9 10_565 ?
Sn1 S3 Cd1 83.6(2) . . ?
Sn1 S3 Sr2 119.5(2) . 7_554 ?
Cd1 S3 Sr2 84.56(15) . 7_554 ?
Sn1 S3 Sr3 87.35(17) . . ?
Cd1 S3 Sr3 112.3(2) . . ?
Sr2 S3 Sr3 150.5(2) 7_554 . ?
Sn2 S4 Cd2 82.2(2) . . ?
Sn2 S4 Sr3 113.2(2) . 16_545 ?
Cd2 S4 Sr3 92.31(18) . 16_545 ?
Sn2 S4 Sr1 91.50(18) . . ?
Cd2 S4 Sr1 101.56(18) . . ?
Sr3 S4 Sr1 153.2(2) 16_545 . ?
Sn1 S5 Cd1 83.7(2) . . ?
Sn1 S5 Sr2 87.33(17) . . ?
Cd1 S5 Sr2 110.69(19) . . ?
Sn1 S5 Sr3 119.7(2) . 8_544 ?
Cd1 S5 Sr3 85.43(16) . 8_544 ?
Sr2 S5 Sr3 150.5(2) . 8_544 ?
Sn2 S6 Cd2 82.5(2) . . ?
Sn2 S6 Sr3 91.57(17) . . ?
Cd2 S6 Sr3 102.17(17) . . ?
Sn2 S6 Sr1 112.0(2) . 15_455 ?
Cd2 S6 Sr1 93.29(17) . 15_455 ?
Sr3 S6 Sr1 153.4(2) . 15_455 ?
Sn1 S7 Cd2 104.31(15) . 15_455 ?
Sn1 S7 Sr3 90.0(2) . . ?
Cd2 S7 Sr3 119.4(3) 15_455 . ?
Sn1 S7 Sr2 89.8(2) . . ?
Cd2 S7 Sr2 119.7(3) 15_455 . ?
Sr3 S7 Sr2 118.95(15) . . ?
Sn1 S8 Cd2 105.18(17) 14 . ?
Sn1 S8 Sr1 122.7(3) 14 15_455 ?
Cd2 S8 Sr1 94.8(2) . 15_455 ?
Sn1 S8 Sr3 119.4(3) 14 16_545 ?
Cd2 S8 Sr3 92.88(19) . 16_545 ?
Sr1 S8 Sr3 112.34(15) 15_455 16_545 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.203
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1879278'
_audit_update_record             
;
2018-11-15 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            SrCdSnSe
_chemical_melting_point          'not measured'
_chemical_formula_moiety         SrCdSnSe
_chemical_formula_sum            'Cd Se4 Sn Sr'
_chemical_formula_weight         634.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   21.8945(9)
_cell_length_b                   21.8908(12)
_cell_length_c                   13.5407(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6489.9(8)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2517
_cell_measurement_theta_min      3.9750
_cell_measurement_theta_max      28.9730

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.196
_exptl_crystal_F_000             8702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    30.043
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6482
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.538
_diffrn_reflns_theta_max         28.838
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.676
_diffrn_reflns_point_group_measured_fraction_full 0.812
_reflns_number_total             2877
_reflns_number_gt                2124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.505
_reflns_Friedel_fraction_max     0.473
_reflns_Friedel_fraction_full    0.627

_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       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0552P)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     SHELXL
_refine_ls_extinction_coef       0.000101(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2877
_refine_ls_number_parameters     126
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Sn1 Sn 0.37536(6) 0.18172(6) -0.65810(9) 0.0078(3) Uani 1 1 d . . . . .
Sn2 Sn 0.37383(6) 0.36266(7) -0.61597(11) 0.0196(3) Uani 1 1 d . . . . .
Cd1 Cd 0.37536(5) 0.38615(6) -0.36588(9) 0.0055(3) Uani 1 1 d . . . . .
Cd2 Cd 0.37538(7) 0.32424(7) -0.08637(11) 0.0182(3) Uani 1 1 d . . . . .
Se1 Se 0.37697(8) 0.21415(7) -0.48058(15) 0.0096(4) Uani 1 1 d . . . . .
Se2 Se 0.28490(8) 0.37946(9) -0.48163(16) 0.0118(5) Uani 1 1 d . . . . .
Se3 Se 0.28394(8) 0.12739(8) -0.73159(16) 0.0108(5) Uani 1 1 d . . . . .
Se4 Se 0.46542(8) 0.12775(8) -0.73497(16) 0.0118(5) Uani 1 1 d . . . . .
Se5 Se 0.37397(9) 0.28171(7) -0.75398(14) 0.0105(5) Uani 1 1 d . . . . .
Se6 Se 0.37689(8) 0.46630(7) -0.23530(15) 0.0111(4) Uani 1 1 d . . . . .
Se7 Se 0.46475(8) 0.37911(8) -0.48459(16) 0.0111(5) Uani 1 1 d . . . . .
Se8 Se 0.37536(9) 0.28699(7) -0.26669(13) 0.0088(5) Uani 1 1 d . . . . .
Sr1 Sr 0.49723(5) 0.24802(9) -0.8690(2) 0.0130(5) Uani 1 1 d . . . . .
Sr2 Sr 0.5000 0.0000 -0.6152(3) 0.0113(5) Uani 1 2 d S T P . .
Sr3 Sr 0.2500 0.2500 -0.3700(3) 0.0109(5) Uiso 1 2 d S . P . .


_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
Sn1 Se1 2.507(3) . ?
Sn1 Se4 2.523(2) . ?
Sn1 Se3 2.532(2) . ?
Sn1 Se5 2.5452(19) . ?
Sn1 Cd2 3.3709(13) 15_544 ?
Sn2 Se5 2.575(2) . ?
Sn2 Se2 2.690(2) . ?
Sn2 Se7 2.694(2) . ?
Sn2 Se1 2.710(2) 11_554 ?
Sn2 Cd1 3.4253(15) . ?
Cd1 Se6 2.491(2) . ?
Cd1 Se2 2.530(2) . ?
Cd1 Se7 2.537(2) . ?
Cd1 Se8 2.5526(19) . ?
Cd2 Se8 2.574(2) . ?
Cd2 Se4 2.685(3) 11 ?
Cd2 Se3 2.703(2) 11 ?
Cd2 Se6 2.731(2) 15_545 ?
Cd2 Sn1 3.3709(13) 11 ?
Se1 Sn2 2.710(2) 15_545 ?
Se3 Cd2 2.704(2) 15_544 ?
Se4 Cd2 2.685(3) 15_544 ?
Se6 Cd2 2.731(2) 11_554 ?

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
Se1 Sn1 Se4 121.15(8) . . ?
Se1 Sn1 Se3 121.40(8) . . ?
Se4 Sn1 Se3 103.63(8) . . ?
Se1 Sn1 Se5 104.23(6) . . ?
Se4 Sn1 Se5 101.63(8) . . ?
Se3 Sn1 Se5 101.18(8) . . ?
Se1 Sn1 Cd2 152.19(5) . 15_544 ?
Se4 Sn1 Cd2 51.80(6) . 15_544 ?
Se3 Sn1 Cd2 52.19(6) . 15_544 ?
Se5 Sn1 Cd2 103.59(6) . 15_544 ?
Se5 Sn2 Se2 125.84(8) . . ?
Se5 Sn2 Se7 124.78(8) . . ?
Se2 Sn2 Se7 94.02(8) . . ?
Se5 Sn2 Se1 98.54(8) . 11_554 ?
Se2 Sn2 Se1 105.69(8) . 11_554 ?
Se7 Sn2 Se1 105.87(8) . 11_554 ?
Se5 Sn2 Cd1 145.15(7) . . ?
Se2 Sn2 Cd1 47.00(5) . . ?
Se7 Sn2 Cd1 47.15(5) . . ?
Se1 Sn2 Cd1 116.31(6) 11_554 . ?
Se6 Cd1 Se2 119.40(8) . . ?
Se6 Cd1 Se7 118.82(8) . . ?
Se2 Cd1 Se7 102.00(8) . . ?
Se6 Cd1 Se8 103.03(8) . . ?
Se2 Cd1 Se8 106.07(7) . . ?
Se7 Cd1 Se8 106.36(7) . . ?
Se6 Cd1 Sn2 143.85(6) . . ?
Se2 Cd1 Sn2 51.04(6) . . ?
Se7 Cd1 Sn2 51.11(6) . . ?
Se8 Cd1 Sn2 113.11(6) . . ?
Se8 Cd2 Se4 128.55(9) . 11 ?
Se8 Cd2 Se3 129.36(9) . 11 ?
Se4 Cd2 Se3 95.03(8) 11 11 ?
Se8 Cd2 Se6 101.61(7) . 15_545 ?
Se4 Cd2 Se6 96.18(8) 11 15_545 ?
Se3 Cd2 Se6 97.05(8) 11 15_545 ?
Se8 Cd2 Sn1 154.20(6) . 11 ?
Se4 Cd2 Sn1 47.60(5) 11 11 ?
Se3 Cd2 Sn1 47.73(5) 11 11 ?
Se6 Cd2 Sn1 104.18(6) 15_545 11 ?
Sn1 Se1 Sn2 108.47(7) . 15_545 ?
Cd1 Se2 Sn2 81.96(6) . . ?
Sn1 Se3 Cd2 80.08(7) . 15_544 ?
Sn1 Se4 Cd2 80.60(7) . 15_544 ?
Sn1 Se5 Sn2 102.80(8) . . ?
Cd1 Se6 Cd2 104.68(9) . 11_554 ?
Cd1 Se7 Sn2 81.75(6) . . ?
Cd1 Se8 Cd2 103.28(7) . . ?

_refine_diff_density_max         2.687
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.340

_shelxl_version_number           2013-2

