# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_20190930_EX1_WDS_EIA_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2286016'
loop_
_audit_author_name
_audit_author_address
'Desheng WU' 'Chinese Academy of Science , Insititute of Physcis'
_audit_update_record             
;
2023-08-01 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As2 Eu In2'
_chemical_formula_weight         531.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

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

_cell_length_a                   4.2102(2)
_cell_length_b                   4.2102(2)
_cell_length_c                   26.3814(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     404.98(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2439
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.94

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.537
_exptl_crystal_F_000             681
_exptl_transmission_factor_min   0.2776
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    31.927
_shelx_estimated_absorpt_T_min   0.076
_shelx_estimated_absorpt_T_max   0.385
_exptl_absorpt_correction_type   'multi scans'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2321
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         27.936
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             160
_reflns_number_gt                160
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0508P)²+8.2731P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0030(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         160
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_restrained_S_all      1.255
_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
Eu01 Eu 1.000000 0.000000 0.500000 0.0106(5) Uani 1 12 d S T P . .
In02 In 0.333333 0.666667 0.37606(4) 0.0128(5) Uani 1 6 d S T P . .
As03 As 0.666667 0.333333 0.42710(6) 0.0104(5) Uani 1 6 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
Eu01 0.0104(5) 0.0104(5) 0.0109(6) 0.000 0.000 0.0052(3)
In02 0.0139(5) 0.0139(5) 0.0105(6) 0.000 0.000 0.0070(3)
As03 0.0112(6) 0.0112(6) 0.0089(8) 0.000 0.000 0.0056(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
Eu01 As03 3.0996(10) . ?
Eu01 As03 3.0997(10) 19_766 ?
Eu01 As03 3.0997(10) 1_545 ?
Eu01 As03 3.0997(10) 19_656 ?
Eu01 As03 3.0997(10) 1_655 ?
Eu01 As03 3.0997(10) 19_756 ?
Eu01 Eu01 4.2102(2) 1_445 ?
Eu01 Eu01 4.2102(2) 1_665 ?
Eu01 Eu01 4.2102(2) 1_545 ?
Eu01 Eu01 4.2102(2) 1_655 ?
Eu01 Eu01 4.2102(2) 1_455 ?
Eu01 Eu01 4.2102(2) 1_565 ?
In02 As03 2.7788(11) 1_565 ?
In02 As03 2.7788(11) 1_455 ?
In02 As03 2.7788(11) . ?
In02 In02 3.3151(16) 31 ?
In02 In02 3.3151(16) 31_565 ?
In02 In02 3.3151(16) 31_665 ?

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
As03 Eu01 As03 94.45(3) . 19_766 ?
As03 Eu01 As03 85.55(3) . 1_545 ?
As03 Eu01 As03 180.0 19_766 1_545 ?
As03 Eu01 As03 94.45(3) . 19_656 ?
As03 Eu01 As03 85.55(3) 19_766 19_656 ?
As03 Eu01 As03 94.45(3) 1_545 19_656 ?
As03 Eu01 As03 85.55(3) . 1_655 ?
As03 Eu01 As03 94.45(3) 19_766 1_655 ?
As03 Eu01 As03 85.55(3) 1_545 1_655 ?
As03 Eu01 As03 180.0 19_656 1_655 ?
As03 Eu01 As03 180.0 . 19_756 ?
As03 Eu01 As03 85.55(3) 19_766 19_756 ?
As03 Eu01 As03 94.45(3) 1_545 19_756 ?
As03 Eu01 As03 85.55(3) 19_656 19_756 ?
As03 Eu01 As03 94.45(3) 1_655 19_756 ?
As03 Eu01 Eu01 90.0 . 1_445 ?
As03 Eu01 Eu01 132.776(16) 19_766 1_445 ?
As03 Eu01 Eu01 47.224(16) 1_545 1_445 ?
As03 Eu01 Eu01 47.224(16) 19_656 1_445 ?
As03 Eu01 Eu01 132.776(16) 1_655 1_445 ?
As03 Eu01 Eu01 90.0 19_756 1_445 ?
As03 Eu01 Eu01 90.0 . 1_665 ?
As03 Eu01 Eu01 47.224(16) 19_766 1_665 ?
As03 Eu01 Eu01 132.776(16) 1_545 1_665 ?
As03 Eu01 Eu01 132.776(16) 19_656 1_665 ?
As03 Eu01 Eu01 47.224(16) 1_655 1_665 ?
As03 Eu01 Eu01 90.0 19_756 1_665 ?
Eu01 Eu01 Eu01 180.0 1_445 1_665 ?
As03 Eu01 Eu01 132.777(16) . 1_545 ?
As03 Eu01 Eu01 132.776(16) 19_766 1_545 ?
As03 Eu01 Eu01 47.224(16) 1_545 1_545 ?
As03 Eu01 Eu01 90.0 19_656 1_545 ?
As03 Eu01 Eu01 90.0 1_655 1_545 ?
As03 Eu01 Eu01 47.224(17) 19_756 1_545 ?
Eu01 Eu01 Eu01 60.0 1_445 1_545 ?
Eu01 Eu01 Eu01 120.0 1_665 1_545 ?
As03 Eu01 Eu01 132.777(16) . 1_655 ?
As03 Eu01 Eu01 90.0 19_766 1_655 ?
As03 Eu01 Eu01 90.0 1_545 1_655 ?
As03 Eu01 Eu01 132.776(16) 19_656 1_655 ?
As03 Eu01 Eu01 47.224(16) 1_655 1_655 ?
As03 Eu01 Eu01 47.224(16) 19_756 1_655 ?
Eu01 Eu01 Eu01 120.0 1_445 1_655 ?
Eu01 Eu01 Eu01 60.0 1_665 1_655 ?
Eu01 Eu01 Eu01 60.0 1_545 1_655 ?
As03 Eu01 Eu01 47.223(16) . 1_455 ?
As03 Eu01 Eu01 90.0 19_766 1_455 ?
As03 Eu01 Eu01 90.0 1_545 1_455 ?
As03 Eu01 Eu01 47.224(16) 19_656 1_455 ?
As03 Eu01 Eu01 132.776(16) 1_655 1_455 ?
As03 Eu01 Eu01 132.776(16) 19_756 1_455 ?
Eu01 Eu01 Eu01 60.0 1_445 1_455 ?
Eu01 Eu01 Eu01 120.0 1_665 1_455 ?
Eu01 Eu01 Eu01 120.0 1_545 1_455 ?
Eu01 Eu01 Eu01 180.0 1_655 1_455 ?
As03 Eu01 Eu01 47.223(16) . 1_565 ?
As03 Eu01 Eu01 47.224(16) 19_766 1_565 ?
As03 Eu01 Eu01 132.776(16) 1_545 1_565 ?
As03 Eu01 Eu01 90.0 19_656 1_565 ?
As03 Eu01 Eu01 90.0 1_655 1_565 ?
As03 Eu01 Eu01 132.776(17) 19_756 1_565 ?
Eu01 Eu01 Eu01 120.0 1_445 1_565 ?
Eu01 Eu01 Eu01 60.0 1_665 1_565 ?
Eu01 Eu01 Eu01 180.0 1_545 1_565 ?
Eu01 Eu01 Eu01 120.0 1_655 1_565 ?
Eu01 Eu01 Eu01 60.0 1_455 1_565 ?
As03 In02 As03 98.50(5) 1_565 1_455 ?
As03 In02 As03 98.50(5) 1_565 . ?
As03 In02 As03 98.50(5) 1_455 . ?
As03 In02 In02 166.14(6) 1_565 31 ?
As03 In02 In02 90.50(2) 1_455 31 ?
As03 In02 In02 90.50(2) . 31 ?
As03 In02 In02 90.50(2) 1_565 31_565 ?
As03 In02 In02 90.50(2) 1_455 31_565 ?
As03 In02 In02 166.14(6) . 31_565 ?
In02 In02 In02 78.84(4) 31 31_565 ?
As03 In02 In02 90.50(2) 1_565 31_665 ?
As03 In02 In02 166.14(6) 1_455 31_665 ?
As03 In02 In02 90.50(2) . 31_665 ?
In02 In02 In02 78.84(4) 31 31_665 ?
In02 In02 In02 78.84(4) 31_565 31_665 ?
In02 As03 In02 98.50(5) . 1_545 ?
In02 As03 In02 98.50(5) . 1_655 ?
In02 As03 In02 98.50(5) 1_545 1_655 ?
In02 As03 Eu01 170.63(6) . . ?
In02 As03 Eu01 87.575(18) 1_545 . ?
In02 As03 Eu01 87.575(18) 1_655 . ?
In02 As03 Eu01 87.574(18) . 1_565 ?
In02 As03 Eu01 170.63(6) 1_545 1_565 ?
In02 As03 Eu01 87.576(18) 1_655 1_565 ?
Eu01 As03 Eu01 85.55(3) . 1_565 ?
In02 As03 Eu01 87.574(18) . 1_455 ?
In02 As03 Eu01 87.576(18) 1_545 1_455 ?
In02 As03 Eu01 170.63(6) 1_655 1_455 ?
Eu01 As03 Eu01 85.55(3) . 1_455 ?
Eu01 As03 Eu01 85.55(3) 1_565 1_455 ?

_refine_diff_density_max         2.614
_refine_diff_density_min         -2.682
_refine_diff_density_rms         0.721

_shelx_res_file                  
;
TITL 20190930_EX1_WDS_EIA_2_0m_a.res in R-3m
    20190930_EX1_WDS_EIA_2_0m_a.res
    created by SHELXL-2018/3 at 15:10:40 on 11-Oct-2019
REM Old TITL 20190930_EX1_WDS_EIA_2_0m in R3m

REM SHELXT solution in R-3m
REM R1 0.083,  Rweak 0.007,  Alpha 0.023,  Orientation as input
REM Formula found by SHELXT:  As2 Eu In2

CELL  0.71073   4.2102   4.2102  26.3814   90.000   90.000  120.000
ZERR    3.000   0.0002   0.0002   0.0013    0.000    0.000    0.000
LATT  3
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM Y, X, -Z
SYMM X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
SFAC AS EU IN
UNIT 6.00012 2.99988 6.00012
TEMP 0
SIZE 0.037 0.102 0.167
L.S. 10
BOND $H
LIST 4
ACTA
FMAP 2
PLAN 20
WGHT    0.050800    8.273100
EXTI    0.003006
FVAR       0.23836
EU01  2    1.000000    0.000000    0.500000    10.08333    0.01040    0.01040 =
         0.01091    0.00000    0.00000    0.00520
IN02  3    0.333333    0.666667    0.376056    10.16667    0.01390    0.01390 =
         0.01050    0.00000    0.00000    0.00695
AS03  1    0.666667    0.333333    0.427095    10.16667    0.01121    0.01121 =
         0.00887    0.00000    0.00000    0.00560
HKLF 4




REM  20190930_EX1_WDS_EIA_2_0m_a.res in R-3m
REM wR2 = 0.087279, GooF = S = 1.25474, Restrained GooF = 1.25474 for all data
REM R1 = 0.036508 for 160 Fo > 4sig(Fo) and 0.036508 for all 160 data
REM 10 parameters refined using 0 restraints

END

WGHT      0.0508      8.2732

REM Highest difference peak  2.614,  deepest hole -2.682,  1-sigma level  0.721
Q1    1   0.3333  0.6667  0.3530  10.16667  0.05    2.61
Q2    1   1.0000  0.0000  0.4392  10.16667  0.05    1.84
Q3    1   0.3333  0.6667  0.4290  10.16667  0.05    1.50
Q4    1   0.5932  0.4068  0.3729  10.50000  0.05    1.46
Q5    1   1.2653 -0.2653  0.5019  10.50000  0.05    1.46
Q6    1   0.3333  0.6667  0.2936  10.16667  0.05    1.41
Q7    1   0.9228 -0.4492  0.4980  11.00000  0.05    1.24
Q8    1   1.3097  0.0000  0.5000  10.50000  0.05    0.92
Q9    1   0.2145  0.4290  0.4374  10.50000  0.05    0.86
Q10   1   1.2558  0.2133  0.4578  11.00000  0.05    0.47
Q11   1   0.0829  0.7496  0.3333  10.50000  0.05    0.41
;
_shelx_res_checksum              89929
