#------------------------------------------------------------------------------
#$Date: 2021-10-20 01:24:05 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564999.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_1564999
loop_
_publ_author_name
'Akopov, Georgiy'
'Hewage, Nethmi'
'Yox, Philip'
'Viswanathan , Gayatri'
'Lee, Shannon'
'Hulsebosch, Liam'
'Cady, Sarah'
'Paterson, Alexander L.'
'Perras, Frédéric A.'
'Xu, Wenqian'
'Wu, Kui'
'Mudryk, Yaroslav'
'Kovnir, Kirill'
_publ_section_title
;
   Synthesis-Enabled Exploration of Chiral and Polar Multivalent
 Quaternary Sulfides 
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03685H
_journal_year                    2021
_chemical_formula_sum            'Au0.97 La3 S7 Sn'
_chemical_formula_weight         949.91
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-26 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.4001(19)
_cell_length_b                   10.4001(19)
_cell_length_c                   6.0178(14)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.25
_cell_measurement_theta_min      2.27
_cell_volume                     563.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13175
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.157
_diffrn_reflns_theta_min         3.919
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    27.056
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    5.597
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.024
_refine_diff_density_max         2.121
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.218
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(6)
_refine_ls_extinction_coef       0.00063(9)
_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   1.016
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0244
_refine_ls_wR_factor_ref         0.0246
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                1392
_reflns_number_total             1436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03685h2.cif
_cod_data_source_block           GA1624_La6Au2Sn2S14
_cod_database_code               1564999
_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   0.243
_shelx_estimated_absorpt_t_max   0.563
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
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
Au1 Au 0.000000 0.000000 0.000000 0.00432(8) Uani 0.9639(14) 3 d S T P . .
La1 La 0.64230(2) 0.77331(2) 0.03088(7) 0.00367(6) Uani 1 1 d . . . . .
Sn1 Sn 0.333333 0.666667 -0.39104(11) 0.00397(10) Uani 1 3 d S T P . .
S1 S 0.42292(14) 0.51641(13) -0.22529(18) 0.0048(2) Uani 1 1 d . . . . .
S2 S 0.333333 0.666667 -0.7806(3) 0.0054(4) Uani 1 3 d S T P . .
S3 S 0.90072(10) 0.73326(11) 0.0136(2) 0.00518(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
S3 Au1 S3 119.888(4) 2_655 1_445 ?
S3 Au1 S3 119.888(3) 2_655 3_565 ?
S3 Au1 S3 119.888(4) 1_445 3_565 ?
S3 Au1 Au1 91.93(3) 2_655 4_554 ?
S3 Au1 Au1 91.93(3) 1_445 4_554 ?
S3 Au1 Au1 91.93(3) 3_565 4_554 ?
S3 Au1 Au1 88.07(3) 2_655 4 ?
S3 Au1 Au1 88.07(3) 1_445 4 ?
S3 Au1 Au1 88.07(3) 3_565 4 ?
Au1 Au1 Au1 180.0 4_554 4 ?
S3 Au1 La1 174.80(3) 2_655 1_445 ?
S3 Au1 La1 59.56(2) 1_445 1_445 ?
S3 Au1 La1 60.33(2) 3_565 1_445 ?
Au1 Au1 La1 93.263(8) 4_554 1_445 ?
Au1 Au1 La1 86.737(8) 4 1_445 ?
S3 Au1 La1 60.33(2) 2_655 3_565 ?
S3 Au1 La1 174.80(3) 1_445 3_565 ?
S3 Au1 La1 59.56(2) 3_565 3_565 ?
Au1 Au1 La1 93.263(8) 4_554 3_565 ?
Au1 Au1 La1 86.737(8) 4 3_565 ?
La1 Au1 La1 119.679(2) 1_445 3_565 ?
S3 Au1 La1 59.56(2) 2_655 2_655 ?
S3 Au1 La1 60.33(2) 1_445 2_655 ?
S3 Au1 La1 174.80(3) 3_565 2_655 ?
Au1 Au1 La1 93.263(8) 4_554 2_655 ?
Au1 Au1 La1 86.737(8) 4 2_655 ?
La1 Au1 La1 119.679(2) 1_445 2_655 ?
La1 Au1 La1 119.679(2) 3_565 2_655 ?
S3 La1 S1 101.73(3) . . ?
S3 La1 S3 91.51(4) . 3_675 ?
S1 La1 S3 142.76(3) . 3_675 ?
S3 La1 S3 81.18(3) . 5_565 ?
S1 La1 S3 135.38(3) . 5_565 ?
S3 La1 S3 80.68(3) 3_675 5_565 ?
S3 La1 S2 147.13(3) . 1_556 ?
S1 La1 S2 70.49(4) . 1_556 ?
S3 La1 S2 114.25(2) 3_675 1_556 ?
S3 La1 S2 83.21(4) 5_565 1_556 ?
S3 La1 S1 142.40(3) . 2_665 ?
S1 La1 S1 78.30(5) . 2_665 ?
S3 La1 S1 70.41(3) 3_675 2_665 ?
S3 La1 S1 125.35(3) 5_565 2_665 ?
S2 La1 S1 69.01(3) 1_556 2_665 ?
S3 La1 S1 69.43(3) . 4_665 ?
S1 La1 S1 70.85(2) . 4_665 ?
S3 La1 S1 145.76(3) 3_675 4_665 ?
S3 La1 S1 68.77(3) 5_565 4_665 ?
S2 La1 S1 77.99(3) 1_556 4_665 ?
S1 La1 S1 140.71(3) 2_665 4_665 ?
S3 La1 S3 77.86(3) . 5_564 ?
S1 La1 S3 71.76(3) . 5_564 ?
S3 La1 S3 77.42(3) 3_675 5_564 ?
S3 La1 S3 149.07(4) 5_565 5_564 ?
S2 La1 S3 125.80(4) 1_556 5_564 ?
S1 La1 S3 66.35(3) 2_665 5_564 ?
S1 La1 S3 122.87(3) 4_665 5_564 ?
S3 La1 Au1 45.84(2) . 1_665 ?
S1 La1 Au1 135.51(3) . 1_665 ?
S3 La1 Au1 45.67(2) 3_675 1_665 ?
S3 La1 Au1 77.29(2) 5_565 1_665 ?
S2 La1 Au1 153.86(2) 1_556 1_665 ?
S1 La1 Au1 108.85(2) 2_665 1_665 ?
S1 La1 Au1 110.16(2) 4_665 1_665 ?
S3 La1 Au1 71.78(2) 5_564 1_665 ?
S2 Sn1 S1 114.56(3) . 2_665 ?
S2 Sn1 S1 114.56(3) . 3_565 ?
S1 Sn1 S1 103.94(3) 2_665 3_565 ?
S2 Sn1 S1 114.56(3) . . ?
S1 Sn1 S1 103.94(3) 2_665 . ?
S1 Sn1 S1 103.94(3) 3_565 . ?
Sn1 S1 La1 90.21(4) . . ?
Sn1 S1 La1 87.54(4) . 3_565 ?
La1 S1 La1 109.71(4) . 3_565 ?
Sn1 S1 La1 117.88(4) . 4_664 ?
La1 S1 La1 145.49(5) . 4_664 ?
La1 S1 La1 92.20(3) 3_565 4_664 ?
Sn1 S2 La1 111.87(4) . 2_664 ?
Sn1 S2 La1 111.87(4) . 3_564 ?
La1 S2 La1 106.97(4) 2_664 3_564 ?
Sn1 S2 La1 111.87(4) . 1_554 ?
La1 S2 La1 106.97(4) 2_664 1_554 ?
La1 S2 La1 106.97(4) 3_564 1_554 ?
Au1 S3 La1 74.60(3) 1_665 . ?
Au1 S3 La1 74.00(3) 1_665 2_765 ?
La1 S3 La1 148.16(4) . 2_765 ?
Au1 S3 La1 104.05(4) 1_665 6_654 ?
La1 S3 La1 96.59(3) . 6_654 ?
La1 S3 La1 95.92(3) 2_765 6_654 ?
Au1 S3 La1 106.88(4) 1_665 6_655 ?
La1 S3 La1 92.35(3) . 6_655 ?
La1 S3 La1 91.77(3) 2_765 6_655 ?
La1 S3 La1 149.06(4) 6_654 6_655 ?
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
Au1 S3 2.4298(11) 2_655 ?
Au1 S3 2.4298(11) 1_445 ?
Au1 S3 2.4298(11) 3_565 ?
Au1 Au1 3.0089(7) 4_554 ?
Au1 Au1 3.0089(7) 4 ?
Au1 La1 3.2652(6) 1_445 ?
Au1 La1 3.2652(6) 3_565 ?
Au1 La1 3.2652(6) 2_655 ?
La1 S3 2.9201(11) . ?
La1 S1 2.9367(13) . ?
La1 S3 2.9514(11) 3_675 ?
La1 S3 3.0215(14) 5_565 ?
La1 S2 3.0461(9) 1_556 ?
La1 S1 3.0507(13) 2_665 ?
La1 S1 3.1062(13) 4_665 ?
La1 S3 3.2222(14) 5_564 ?
Sn1 S2 2.344(2) . ?
Sn1 S1 2.4002(13) 2_665 ?
Sn1 S1 2.4002(13) 3_565 ?
Sn1 S1 2.4002(13) . ?
