# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_CsZnAsSe3
_database_code_depnum_ccdc_archive 'CCDC 2215339'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2023-04-27 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            'As Cs Se3 Zn'
_chemical_formula_weight         510.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As -1.2701 0.7845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.1739 6.3004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -1.0833 0.8881 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2443(4)
_cell_length_b                   6.6430(3)
_cell_length_c                   10.6276(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.871(4)
_cell_angle_gamma                90
_cell_volume                     721.59(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4280
_cell_measurement_theta_min      5.0490
_cell_measurement_theta_max      60.2140

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.695
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    44.141
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.10306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            4706
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         5.046
_diffrn_reflns_theta_max         60.239
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1612
_reflns_number_gt                1578
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0855P)²+5.2064P] 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       0.00151(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1612
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
Cs Cs 0.07666(4) 0.80032(7) 0.67533(4) 0.0064(2) Uani 1 1 d . . . . .
Zn Zn 0.33503(11) 0.19131(16) 0.34814(11) 0.0024(3) Uiso 1 1 d . . . . .
As As 0.38109(8) 0.66019(13) 0.46021(8) 0.0024(2) Uiso 1 1 d . . . . .
Se1 Se 0.21283(8) 0.87236(12) 0.35947(7) 0.0027(2) Uani 1 1 d . . . . .
Se2 Se 0.24498(7) 0.38994(12) 0.51540(7) 0.0038(2) Uani 1 1 d . . . . .
Se3 Se 0.42689(8) 0.82296(13) 0.65564(8) 0.0042(2) 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
Cs 0.0034(3) 0.0109(3) 0.0050(3) 0.00012(16) 0.00171(17) 0.00264(17)
Se1 0.0012(4) 0.0039(4) 0.0029(4) -0.0002(3) -0.0009(3) 0.0000(3)
Se2 0.0023(4) 0.0056(5) 0.0038(4) -0.0010(3) 0.0014(3) -0.0006(3)
Se3 0.0008(4) 0.0080(4) 0.0038(4) -0.0026(3) -0.0004(3) 0.0005(3)

_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
Cs Se3 3.6111(9) . ?
Cs Se3 3.6459(9) 2_546 ?
Cs Se1 3.6758(9) 3_576 ?
Cs Se2 3.6994(9) 2_556 ?
Cs Se2 3.7000(9) . ?
Cs As 3.7508(10) 4_576 ?
Cs Se1 3.7517(9) . ?
Cs Se3 3.9104(10) 2_556 ?
Cs Se2 3.9574(9) 3_566 ?
Cs As 4.0965(10) . ?
Cs Zn 4.2084(13) 3_566 ?
Cs Cs 4.7543(9) 3_576 ?
Zn Se3 2.4439(14) 3_666 ?
Zn Se2 2.4440(13) . ?
Zn Se1 2.4680(13) 1_545 ?
Zn Se1 2.5316(13) 2_545 ?
Zn Cs 4.2084(13) 3_566 ?
As Se3 2.3605(11) . ?
As Se2 2.3710(12) . ?
As Se1 2.4196(11) . ?
As Cs 3.7507(10) 4_675 ?
Se1 Zn 2.4680(13) 1_565 ?
Se1 Zn 2.5316(13) 2 ?
Se1 Cs 3.6758(9) 3_576 ?
Se2 Cs 3.6994(9) 2_546 ?
Se2 Cs 3.9574(9) 3_566 ?
Se3 Zn 2.4439(14) 3_666 ?
Se3 Cs 3.6459(9) 2_556 ?
Se3 Cs 3.9104(10) 2_546 ?

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
Se3 Cs Se3 96.19(2) . 2_546 ?
Se3 Cs Se1 140.13(2) . 3_576 ?
Se3 Cs Se1 121.95(2) 2_546 3_576 ?
Se3 Cs Se2 67.15(2) . 2_556 ?
Se3 Cs Se2 73.92(2) 2_546 2_556 ?
Se1 Cs Se2 109.93(2) 3_576 2_556 ?
Se3 Cs Se2 60.556(19) . . ?
Se3 Cs Se2 66.79(2) 2_546 . ?
Se1 Cs Se2 141.95(2) 3_576 . ?
Se2 Cs Se2 108.01(2) 2_556 . ?
Se3 Cs As 129.11(2) . 4_576 ?
Se3 Cs As 68.87(2) 2_546 4_576 ?
Se1 Cs As 64.439(19) 3_576 4_576 ?
Se2 Cs As 61.984(19) 2_556 4_576 ?
Se2 Cs As 135.50(2) . 4_576 ?
Se3 Cs Se1 60.788(18) . . ?
Se3 Cs Se1 124.64(2) 2_546 . ?
Se1 Cs Se1 100.411(19) 3_576 . ?
Se2 Cs Se1 125.68(2) 2_556 . ?
Se2 Cs Se1 57.995(18) . . ?
As Cs Se1 164.67(2) 4_576 . ?
Se3 Cs Se3 91.70(2) . 2_556 ?
Se3 Cs Se3 123.04(2) 2_546 2_556 ?
Se1 Cs Se3 59.239(18) 3_576 2_556 ?
Se2 Cs Se3 57.881(18) 2_556 2_556 ?
Se2 Cs Se3 152.16(2) . 2_556 ?
As Cs Se3 62.94(2) 4_576 2_556 ?
Se1 Cs Se3 108.26(2) . 2_556 ?
Se3 Cs Se2 141.24(2) . 3_566 ?
Se3 Cs Se2 86.50(2) 2_546 3_566 ?
Se1 Cs Se2 59.946(18) 3_576 3_566 ?
Se2 Cs Se2 148.29(3) 2_556 3_566 ?
Se2 Cs Se2 85.82(2) . 3_566 ?
As Cs Se2 87.94(2) 4_576 3_566 ?
Se1 Cs Se2 85.956(18) . 3_566 ?
Se3 Cs Se2 119.05(2) 2_556 3_566 ?
Se3 Cs As 34.951(17) . . ?
Se3 Cs As 96.35(2) 2_546 . ?
Se1 Cs As 135.86(2) 3_576 . ?
Se2 Cs As 100.57(2) 2_556 . ?
Se2 Cs As 34.941(17) . . ?
As Cs As 159.17(3) 4_576 . ?
Se1 Cs As 35.570(17) . . ?
Se3 Cs As 119.29(2) 2_556 . ?
Se2 Cs As 106.289(19) 3_566 . ?
Se3 Cs Zn 172.59(2) . 3_566 ?
Se3 Cs Zn 89.85(2) 2_546 3_566 ?
Se1 Cs Zn 35.679(19) 3_576 3_566 ?
Se2 Cs Zn 118.91(2) 2_556 3_566 ?
Se2 Cs Zn 118.60(2) . 3_566 ?
As Cs Zn 57.26(2) 4_576 3_566 ?
Se1 Cs Zn 112.15(2) . 3_566 ?
Se3 Cs Zn 88.57(2) 2_556 3_566 ?
Se2 Cs Zn 34.658(19) 3_566 3_566 ?
As Cs Zn 140.14(2) . 3_566 ?
Se3 Cs Cs 102.023(19) . 3_576 ?
Se3 Cs Cs 149.07(2) 2_546 3_576 ?
Se1 Cs Cs 50.909(15) 3_576 3_576 ?
Se2 Cs Cs 136.38(2) 2_556 3_576 ?
Se2 Cs Cs 100.988(19) . 3_576 ?
As Cs Cs 115.31(2) 4_576 3_576 ?
Se1 Cs Cs 49.502(14) . 3_576 ?
Se3 Cs Cs 81.478(17) 2_556 3_576 ?
Se2 Cs Cs 63.713(15) 3_566 3_576 ?
As Cs Cs 85.009(17) . 3_576 ?
Zn Cs Cs 70.697(19) 3_566 3_576 ?
Se3 Zn Se2 117.32(5) 3_666 . ?
Se3 Zn Se1 118.52(5) 3_666 1_545 ?
Se2 Zn Se1 102.15(5) . 1_545 ?
Se3 Zn Se1 97.98(5) 3_666 2_545 ?
Se2 Zn Se1 108.48(5) . 2_545 ?
Se1 Zn Se1 112.42(5) 1_545 2_545 ?
Se3 Zn Cs 175.43(5) 3_666 3_566 ?
Se2 Zn Cs 67.05(3) . 3_566 ?
Se1 Zn Cs 60.31(3) 1_545 3_566 ?
Se1 Zn Cs 78.91(3) 2_545 3_566 ?
Se3 As Se2 102.38(4) . . ?
Se3 As Se1 102.47(4) . . ?
Se2 As Se1 97.89(4) . . ?
Se3 As Cs 126.37(4) . 4_675 ?
Se2 As Cs 127.43(4) . 4_675 ?
Se1 As Cs 90.32(3) . 4_675 ?
Se3 As Cs 61.21(3) . . ?
Se2 As Cs 63.35(3) . . ?
Se1 As Cs 64.42(3) . . ?
Cs As Cs 154.54(3) 4_675 . ?
As Se1 Zn 99.97(4) . 1_565 ?
As Se1 Zn 101.49(4) . 2 ?
Zn Se1 Zn 115.74(4) 1_565 2 ?
As Se1 Cs 159.21(4) . 3_576 ?
Zn Se1 Cs 84.01(3) 1_565 3_576 ?
Zn Se1 Cs 94.93(3) 2 3_576 ?
As Se1 Cs 80.01(3) . . ?
Zn Se1 Cs 111.94(4) 1_565 . ?
Zn Se1 Cs 131.10(4) 2 . ?
Cs Se1 Cs 79.589(19) 3_576 . ?
As Se2 Zn 88.38(4) . . ?
As Se2 Cs 94.49(3) . 2_546 ?
Zn Se2 Cs 111.80(4) . 2_546 ?
As Se2 Cs 81.71(3) . . ?
Zn Se2 Cs 160.46(4) . . ?
Cs Se2 Cs 85.868(19) 2_546 . ?
As Se2 Cs 126.75(3) . 3_566 ?
Zn Se2 Cs 78.30(3) . 3_566 ?
Cs Se2 Cs 138.41(2) 2_546 3_566 ?
Cs Se2 Cs 94.18(2) . 3_566 ?
As Se3 Zn 96.15(4) . 3_666 ?
As Se3 Cs 83.84(3) . . ?
Zn Se3 Cs 174.81(4) 3_666 . ?
As Se3 Cs 145.48(4) . 2_556 ?
Zn Se3 Cs 94.88(3) 3_666 2_556 ?
Cs Se3 Cs 87.98(2) . 2_556 ?
As Se3 Cs 89.43(3) . 2_546 ?
Zn Se3 Cs 90.77(3) 3_666 2_546 ?
Cs Se3 Cs 84.05(2) . 2_546 ?
Cs Se3 Cs 123.04(2) 2_556 2_546 ?


_refine_diff_density_max         3.312
_refine_diff_density_min         -2.944
_refine_diff_density_rms         0.549

_shelx_res_file                  
;

    A.res created by SHELXL-2014/7


TITL zjdxq_auto_a.res in P2(1)/n
REM Old TITL zjdxq_auto_a.res in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.069, Rweak 0.007, Alpha 0.012, Orientation As input
REM Formula found by SHELXT: Cs Se4 Zn
CELL 1.3405 10.2443 6.643 10.6276 90 93.871 90
ZERR 4 0.0004 0.0003 0.0005 0 0.004 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC As Cs Se Zn
DISP As -1.2701 0.7845 6173.2
DISP Cs -0.1739 6.3004 48349
DISP Se -1.0833 0.8881 6972.5
DISP Zn -2.7473 0.5279 4188.7
UNIT 4 4 12 4
ISOR 0.001 0.002 Zn As

L.S. 99
PLAN  6
CONF
list 4
MORE -1
fmap 2
acta
OMIT -3 6 3
REM <olex2.extras>
REM <HklSrc "%.\\a.hkl">
REM </olex2.extras>

WGHT    0.085500    5.206400
EXTI    0.001515
FVAR       0.26115
CS    2    0.076663    0.800317    0.675331    11.00000    0.00342    0.01089 =
         0.00502    0.00012    0.00171    0.00264
ZN    4    0.335025    0.191312    0.348137    11.00000    0.00242
AS    1    0.381086    0.660194    0.460207    11.00000    0.00237
SE1   3    0.212832    0.872364    0.359471    11.00000    0.00117    0.00395 =
         0.00287   -0.00022   -0.00091   -0.00001
SE2   3    0.244978    0.389939    0.515396    11.00000    0.00225    0.00555 =
         0.00380   -0.00099    0.00136   -0.00065
SE3   3    0.426891    0.822962    0.655644    11.00000    0.00082    0.00802 =
         0.00381   -0.00259   -0.00042    0.00053
HKLF 4

REM  zjdxq_auto_a.res in P2(1)/n
REM R1 =  0.0457 for    1578 Fo > 4sig(Fo)  and  0.0467 for all    1612 data
REM     46 parameters refined using      0 restraints

END

WGHT      0.0855      5.2069

REM Highest difference peak  3.312,  deepest hole -2.944,  1-sigma level  0.549
Q1    1   0.3833  0.7354  0.4561  11.00000  0.05    3.31
Q2    1   0.0560  0.6918  0.7006  11.00000  0.05    3.25
Q3    1   0.3711  0.5678  0.4728  11.00000  0.05    2.92
Q4    1   0.0482  0.9013  0.6964  11.00000  0.05    2.62
Q5    1   0.3216  0.1035  0.3589  11.00000  0.05    2.53
Q6    1   0.0914  0.9122  0.6514  11.00000  0.05    2.50
;
_shelx_res_checksum              38959
