# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_EuHfSe3
_database_code_depnum_ccdc_archive 'CCDC 2328994'
loop_
_audit_author_name
_audit_author_address
'Paul A. Maggard'
;North Carolina State University
United States of America
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Eu Hf Se3'
_chemical_formula_weight         567.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   8.8865(10)
_cell_length_b                   3.9300(4)
_cell_length_c                   14.3827(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     502.30(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3576
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      30.48

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.502
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    54.573
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3814
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   SADABS-2016/2
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8451
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.694
_diffrn_reflns_theta_max         27.860
_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             683
_reflns_number_gt                594
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)] 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_number_reflns         683
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0400
_refine_ls_wR_factor_gt          0.0391
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_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
Eu1 Eu 0.43903(5) 0.250000 0.67748(3) 0.01643(12) Uani 1 2 d S T P . .
Hf1 Hf 0.16993(3) 0.250000 0.44303(2) 0.01138(10) Uani 1 2 d S T P . .
Se1 Se 0.02057(8) 0.250000 0.60822(5) 0.00962(16) Uani 1 2 d S T P . .
Se2 Se 0.15979(8) 0.250000 0.01233(6) 0.01087(17) Uani 1 2 d S T P . .
Se3 Se 0.29091(9) 0.250000 0.28171(6) 0.01195(17) Uani 1 2 d S T 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
Eu1 Se3 3.1568(7) 5_666 ?
Eu1 Se3 3.1568(7) 5_656 ?
Eu1 Se1 3.1664(9) 2_556 ?
Eu1 Se2 3.2053(8) 6_656 ?
Eu1 Se2 3.2053(8) 6_666 ?
Eu1 Se3 3.2069(8) 6_656 ?
Eu1 Se3 3.2069(7) 6_666 ?
Eu1 Se2 3.3617(9) 2 ?
Eu1 Eu1 3.9300(4) 1_565 ?
Eu1 Eu1 3.9300(4) 1_545 ?
Hf1 Se3 2.5572(9) . ?
Hf1 Se2 2.6729(6) 6_666 ?
Hf1 Se2 2.6729(6) 6_656 ?
Hf1 Se1 2.6963(6) 5_556 ?
Hf1 Se1 2.6963(6) 5_566 ?
Hf1 Se1 2.7214(9) . ?

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 Eu1 Se3 76.99(2) 5_666 5_656 ?
Se3 Eu1 Se1 69.21(2) 5_666 2_556 ?
Se3 Eu1 Se1 69.21(2) 5_656 2_556 ?
Se3 Eu1 Se2 136.69(2) 5_666 6_656 ?
Se3 Eu1 Se2 87.963(18) 5_656 6_656 ?
Se1 Eu1 Se2 141.634(12) 2_556 6_656 ?
Se3 Eu1 Se2 87.963(18) 5_666 6_666 ?
Se3 Eu1 Se2 136.69(2) 5_656 6_666 ?
Se1 Eu1 Se2 141.634(12) 2_556 6_666 ?
Se2 Eu1 Se2 75.62(2) 6_656 6_666 ?
Se3 Eu1 Se3 141.159(16) 5_666 6_656 ?
Se3 Eu1 Se3 90.921(11) 5_656 6_656 ?
Se1 Eu1 Se3 71.98(2) 2_556 6_656 ?
Se2 Eu1 Se3 78.243(19) 6_656 6_656 ?
Se2 Eu1 Se3 123.20(2) 6_666 6_656 ?
Se3 Eu1 Se3 90.921(11) 5_666 6_666 ?
Se3 Eu1 Se3 141.159(16) 5_656 6_666 ?
Se1 Eu1 Se3 71.984(19) 2_556 6_666 ?
Se2 Eu1 Se3 123.20(2) 6_656 6_666 ?
Se2 Eu1 Se3 78.243(19) 6_666 6_666 ?
Se3 Eu1 Se3 75.58(2) 6_656 6_666 ?
Se3 Eu1 Se2 72.98(2) 5_666 2 ?
Se3 Eu1 Se2 72.98(2) 5_656 2 ?
Se1 Eu1 Se2 131.07(2) 2_556 2 ?
Se2 Eu1 Se2 63.78(2) 6_656 2 ?
Se2 Eu1 Se2 63.78(2) 6_666 2 ?
Se3 Eu1 Se2 138.718(13) 6_656 2 ?
Se3 Eu1 Se2 138.718(13) 6_666 2 ?
Se3 Eu1 Eu1 51.504(11) 5_666 1_565 ?
Se3 Eu1 Eu1 128.497(11) 5_656 1_565 ?
Se1 Eu1 Eu1 90.0 2_556 1_565 ?
Se2 Eu1 Eu1 127.809(11) 6_656 1_565 ?
Se2 Eu1 Eu1 52.190(11) 6_666 1_565 ?
Se3 Eu1 Eu1 127.788(11) 6_656 1_565 ?
Se3 Eu1 Eu1 52.212(11) 6_666 1_565 ?
Se2 Eu1 Eu1 90.0 2 1_565 ?
Se3 Eu1 Eu1 128.497(11) 5_666 1_545 ?
Se3 Eu1 Eu1 51.504(11) 5_656 1_545 ?
Se1 Eu1 Eu1 90.0 2_556 1_545 ?
Se2 Eu1 Eu1 52.190(11) 6_656 1_545 ?
Se2 Eu1 Eu1 127.809(11) 6_666 1_545 ?
Se3 Eu1 Eu1 52.212(11) 6_656 1_545 ?
Se3 Eu1 Eu1 127.788(11) 6_666 1_545 ?
Se2 Eu1 Eu1 90.0 2 1_545 ?
Eu1 Eu1 Eu1 180.0 1_565 1_545 ?
Se3 Hf1 Se2 95.76(2) . 6_666 ?
Se3 Hf1 Se2 95.76(2) . 6_656 ?
Se2 Hf1 Se2 94.64(3) 6_666 6_656 ?
Se3 Hf1 Se1 90.91(2) . 5_556 ?
Se2 Hf1 Se1 173.28(3) 6_666 5_556 ?
Se2 Hf1 Se1 85.504(18) 6_656 5_556 ?
Se3 Hf1 Se1 90.91(2) . 5_566 ?
Se2 Hf1 Se1 85.504(18) 6_666 5_566 ?
Se2 Hf1 Se1 173.28(3) 6_656 5_566 ?
Se1 Hf1 Se1 93.57(3) 5_556 5_566 ?
Se3 Hf1 Se1 175.67(3) . . ?
Se2 Hf1 Se1 87.17(2) 6_666 . ?
Se2 Hf1 Se1 87.17(2) 6_656 . ?
Se1 Hf1 Se1 86.13(2) 5_556 . ?
Se1 Hf1 Se1 86.13(2) 5_566 . ?
Hf1 Se1 Hf1 93.57(3) 5_556 5_566 ?
Hf1 Se1 Hf1 93.87(2) 5_556 . ?
Hf1 Se1 Hf1 93.87(2) 5_566 . ?
Hf1 Se1 Eu1 97.03(2) 5_556 2_456 ?
Hf1 Se1 Eu1 97.03(2) 5_566 2_456 ?
Hf1 Se1 Eu1 164.04(3) . 2_456 ?
Hf1 Se2 Hf1 94.64(3) 6_665 6_655 ?
Hf1 Se2 Eu1 88.897(12) 6_665 6_665 ?
Hf1 Se2 Eu1 151.90(3) 6_655 6_665 ?
Hf1 Se2 Eu1 151.90(3) 6_665 6_655 ?
Hf1 Se2 Eu1 88.897(12) 6_655 6_655 ?
Eu1 Se2 Eu1 75.62(2) 6_665 6_655 ?
Hf1 Se2 Eu1 91.58(2) 6_665 2_455 ?
Hf1 Se2 Eu1 91.58(2) 6_655 2_455 ?
Eu1 Se2 Eu1 116.22(2) 6_665 2_455 ?
Eu1 Se2 Eu1 116.22(2) 6_655 2_455 ?
Hf1 Se3 Eu1 98.68(2) . 5_666 ?
Hf1 Se3 Eu1 98.68(2) . 5_656 ?
Eu1 Se3 Eu1 76.99(2) 5_666 5_656 ?
Hf1 Se3 Eu1 98.99(2) . 6_655 ?
Eu1 Se3 Eu1 162.31(3) 5_666 6_655 ?
Eu1 Se3 Eu1 100.948(10) 5_656 6_655 ?
Hf1 Se3 Eu1 98.99(2) . 6_665 ?
Eu1 Se3 Eu1 100.948(10) 5_666 6_665 ?
Eu1 Se3 Eu1 162.31(3) 5_656 6_665 ?
Eu1 Se3 Eu1 75.58(2) 6_655 6_665 ?

_refine_diff_density_max         2.134
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.308


