#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:17:24 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247651.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247651
loop_
_publ_author_name
'Wu, D. S.'
'Na, S. H.'
'Li, Y. J.'
'Zhou, X. B.'
'Wu, W.'
'Song, Y. T.'
'Zheng, P.'
'Li, Z.'
'Luo, J. L.'
_publ_section_title
;
 Single-crystal growth, structure and thermal transport properties of the
 metallic antiferromagnet Zintl-phase
 β-EuIn₂As₂.
;
_journal_issue                   11
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8695
_journal_page_last               8703
_journal_paper_doi               10.1039/d3cp04524b
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'As2 Eu In2'
_chemical_formula_weight         531.44
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-01 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.2102(2)
_cell_length_b                   4.2102(2)
_cell_length_c                   26.3814(13)
_cell_measurement_reflns_used    2439
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.32
_cell_volume                     404.98(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            2321
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.936
_diffrn_reflns_theta_min         2.316
_exptl_absorpt_coefficient_mu    31.927
_exptl_absorpt_correction_type   'multi scans'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.537
_exptl_crystal_description       bulk
_exptl_crystal_F_000             681
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.2776
_refine_diff_density_max         2.614
_refine_diff_density_min         -2.682
_refine_diff_density_rms         0.721
_refine_ls_extinction_coef       0.0030(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0508P)²+8.2731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                160
_reflns_number_total             160
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp04524b2.cif
_cod_data_source_block           20190930_EX1_WDS_EIA_2_0m_a
_cod_depositor_comments          'Adding full bibliography for 7247651.cif.'
_cod_original_cell_volume        404.98(4)
_cod_database_code               7247651
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.076
_shelx_estimated_absorpt_t_max   0.385
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'
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_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'
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 ?
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 ?
