#------------------------------------------------------------------------------
#$Date: 2021-10-20 01:24:05 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565012.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_1565012
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            'La6 Rh0.69 S14 Si2'
_chemical_formula_weight         1409.49
_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            1
_cell_length_a                   10.2507(5)
_cell_length_b                   10.2507(5)
_cell_length_c                   5.7490(3)
_cell_measurement_reflns_used    8608
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.11
_cell_measurement_theta_min      2.29
_cell_volume                     523.15(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11448
_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         33.150
_diffrn_reflns_theta_min         2.294
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.996
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.474
_exptl_crystal_description       plate
_exptl_crystal_F_000             625
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.0014(2)
_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   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0181
_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)+(0.0019P)²+0.8334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0282
_refine_ls_wR_factor_ref         0.0291
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1232
_reflns_number_total             1340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03685h2.cif
_cod_data_source_block           GA1378_La6RhSi2S14
_cod_original_cell_volume        523.15(6)
_cod_database_code               1565012
_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   0.383
_shelx_estimated_absorpt_t_max   0.604
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
La1 La 0.76899(2) 0.64402(2) 0.7663(5) 0.00671(6) Uani 1 1 d . . . . .
Rh1 Rh 0.000000 0.000000 0.000000 0.0022(4) Uani 0.344(2) 3 d S T P . .
Si1 Si 0.666667 0.333333 0.3488(6) 0.0044(4) Uani 1 3 d S T P . .
S1 S 0.666667 0.333333 -0.0154(6) 0.0080(4) Uani 1 3 d S T P . .
S2 S 0.52523(12) 0.41159(13) 0.4873(6) 0.00676(19) Uani 1 1 d . . . . .
S3 S 0.0813(6) 0.8489(8) 0.7495(10) 0.0088(8) Uani 0.67(3) 1 d . . P . .
S33 S 0.9078(12) 0.1751(12) 0.2608(17) 0.0088(8) Uani 0.33(3) 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
Si Si 0.0817 0.0704 '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 La1 S3 80.0(4) 1_655 3_565 ?
S3 La1 S33 6.41(17) 1_655 4_765 ?
S3 La1 S33 86.3(3) 3_565 4_765 ?
S3 La1 S33 86.1(3) 1_655 6 ?
S3 La1 S33 6.25(17) 3_565 6 ?
S33 La1 S33 92.4(4) 4_765 6 ?
S3 La1 S2 141.11(9) 1_655 . ?
S3 La1 S2 111.45(14) 3_565 . ?
S33 La1 S2 139.4(2) 4_765 . ?
S33 La1 S2 107.3(2) 6 . ?
S3 La1 S33 80.2(2) 1_655 2_656 ?
S3 La1 S33 79.8(2) 3_565 2_656 ?
S33 La1 S33 80.1(3) 4_765 2_656 ?
S33 La1 S33 79.6(3) 6 2_656 ?
S2 La1 S33 137.29(19) . 2_656 ?
S3 La1 S3 75.39(18) 1_655 5 ?
S3 La1 S3 75.31(16) 3_565 5 ?
S33 La1 S3 75.8(3) 4_765 5 ?
S33 La1 S3 75.6(2) 6 5 ?
S2 La1 S3 142.76(17) . 5 ?
S33 La1 S3 6.19(15) 2_656 5 ?
S3 La1 S33 76.6(3) 1_655 2_655 ?
S3 La1 S33 76.2(3) 3_565 2_655 ?
S33 La1 S33 79.1(3) 4_765 2_655 ?
S33 La1 S33 78.6(3) 6 2_655 ?
S2 La1 S33 70.90(19) . 2_655 ?
S33 La1 S33 149.0(4) 2_656 2_655 ?
S3 La1 S33 142.9(3) 5 2_655 ?
S3 La1 S2 77.26(15) 1_655 3_665 ?
S3 La1 S2 139.18(15) 3_565 3_665 ?
S33 La1 S2 72.7(2) 4_765 3_665 ?
S33 La1 S2 143.27(19) 6 3_665 ?
S2 La1 S2 70.36(4) . 3_665 ?
S33 La1 S2 128.1(2) 2_656 3_665 ?
S3 La1 S2 129.27(10) 5 3_665 ?
S33 La1 S2 65.8(2) 2_655 3_665 ?
S3 La1 S2 143.27(13) 1_655 4_665 ?
S3 La1 S2 72.75(19) 3_565 4_665 ?
S33 La1 S2 146.8(2) 4_765 4_665 ?
S33 La1 S2 66.69(19) 6 4_665 ?
S2 La1 S2 73.38(2) . 4_665 ?
S33 La1 S2 71.2(2) 2_656 4_665 ?
S3 La1 S2 74.24(13) 5 4_665 ?
S33 La1 S2 118.6(2) 2_655 4_665 ?
S2 La1 S2 138.96(3) 3_665 4_665 ?
S3 La1 S1 117.21(19) 1_655 1_556 ?
S3 La1 S1 151.20(16) 3_565 1_556 ?
S33 La1 S1 110.99(18) 4_765 1_556 ?
S33 La1 S1 146.15(19) 6 1_556 ?
S2 La1 S1 70.74(3) . 1_556 ?
S33 La1 S1 80.75(19) 2_656 1_556 ?
S3 La1 S1 86.51(18) 5 1_556 ?
S33 La1 S1 128.34(19) 2_655 1_556 ?
S2 La1 S1 69.49(3) 3_665 1_556 ?
S2 La1 S1 80.99(3) 4_665 1_556 ?
S3 La1 S3 72.5(2) 1_655 5_554 ?
S3 La1 S3 72.5(2) 3_565 5_554 ?
S33 La1 S3 75.4(3) 4_765 5_554 ?
S33 La1 S3 75.3(2) 6 5_554 ?
S2 La1 S3 75.90(15) . 5_554 ?
S33 La1 S3 143.8(3) 2_656 5_554 ?
S3 La1 S3 137.6(3) 5 5_554 ?
S33 La1 S3 5.22(17) 2_655 5_554 ?
S2 La1 S3 68.56(11) 3_665 5_554 ?
S2 La1 S3 119.88(9) 4_665 5_554 ?
S1 La1 S3 132.94(14) 1_556 5_554 ?
S3 Rh1 S3 91.20(18) 6_654 4_564 ?
S3 Rh1 S3 91.20(18) 6_654 5_444 ?
S3 Rh1 S3 91.20(18) 4_564 5_444 ?
S3 Rh1 S3 179.9(2) 6_654 3_454 ?
S3 Rh1 S3 88.88(17) 4_564 3_454 ?
S3 Rh1 S3 88.88(17) 5_444 3_454 ?
S3 Rh1 S3 88.88(17) 6_654 1_544 ?
S3 Rh1 S3 179.9(2) 4_564 1_544 ?
S3 Rh1 S3 88.88(17) 5_444 1_544 ?
S3 Rh1 S3 91.0(3) 3_454 1_544 ?
S3 Rh1 S3 88.88(17) 6_654 2_664 ?
S3 Rh1 S3 88.88(17) 4_564 2_664 ?
S3 Rh1 S3 179.9(2) 5_444 2_664 ?
S3 Rh1 S3 91.0(3) 3_454 2_664 ?
S3 Rh1 S3 91.0(3) 1_544 2_664 ?
S3 Rh1 S33 85.7(3) 6_654 4_654 ?
S3 Rh1 S33 175.29(17) 4_564 4_654 ?
S3 Rh1 S33 85.3(3) 5_444 4_654 ?
S3 Rh1 S33 94.2(3) 3_454 4_654 ?
S3 Rh1 S33 4.8(2) 1_544 4_654 ?
S3 Rh1 S33 94.6(3) 2_664 4_654 ?
S3 Rh1 S33 85.3(3) 6_654 5_564 ?
S3 Rh1 S33 85.7(3) 4_564 5_564 ?
S3 Rh1 S33 175.28(17) 5_444 5_564 ?
S3 Rh1 S33 94.6(3) 3_454 5_564 ?
S3 Rh1 S33 94.2(3) 1_544 5_564 ?
S3 Rh1 S33 4.8(2) 2_664 5_564 ?
S33 Rh1 S33 97.6(2) 4_654 5_564 ?
S3 Rh1 S33 175.28(17) 6_654 6_444 ?
S3 Rh1 S33 85.3(3) 4_564 6_444 ?
S3 Rh1 S33 85.7(3) 5_444 6_444 ?
S3 Rh1 S33 4.8(2) 3_454 6_444 ?
S3 Rh1 S33 94.6(3) 1_544 6_444 ?
S3 Rh1 S33 94.2(3) 2_664 6_444 ?
S33 Rh1 S33 97.6(2) 4_654 6_444 ?
S33 Rh1 S33 97.6(2) 5_564 6_444 ?
S3 Rh1 S33 92.8(3) 6_654 1_455 ?
S3 Rh1 S33 2.5(3) 4_564 1_455 ?
S3 Rh1 S33 93.2(3) 5_444 1_455 ?
S3 Rh1 S33 87.3(3) 3_454 1_455 ?
S3 Rh1 S33 177.3(2) 1_544 1_455 ?
S3 Rh1 S33 86.9(3) 2_664 1_455 ?
S33 Rh1 S33 177.8(3) 4_654 1_455 ?
S33 Rh1 S33 83.85(13) 5_564 1_455 ?
S33 Rh1 S33 83.85(13) 6_444 1_455 ?
S3 Rh1 S33 93.2(3) 6_654 2_545 ?
S3 Rh1 S33 92.8(3) 4_564 2_545 ?
S3 Rh1 S33 2.5(3) 5_444 2_545 ?
S3 Rh1 S33 86.9(3) 3_454 2_545 ?
S3 Rh1 S33 87.3(3) 1_544 2_545 ?
S3 Rh1 S33 177.3(2) 2_664 2_545 ?
S33 Rh1 S33 83.85(13) 4_654 2_545 ?
S33 Rh1 S33 177.8(3) 5_564 2_545 ?
S33 Rh1 S33 83.85(13) 6_444 2_545 ?
S33 Rh1 S33 94.7(3) 1_455 2_545 ?
S3 Rh1 S33 2.5(3) 6_654 3_665 ?
S3 Rh1 S33 93.2(3) 4_564 3_665 ?
S3 Rh1 S33 92.8(3) 5_444 3_665 ?
S3 Rh1 S33 177.3(2) 3_454 3_665 ?
S3 Rh1 S33 86.9(3) 1_544 3_665 ?
S3 Rh1 S33 87.3(3) 2_664 3_665 ?
S33 Rh1 S33 83.85(13) 4_654 3_665 ?
S33 Rh1 S33 83.85(13) 5_564 3_665 ?
S33 Rh1 S33 177.8(3) 6_444 3_665 ?
S33 Rh1 S33 94.7(3) 1_455 3_665 ?
S33 Rh1 S33 94.7(3) 2_545 3_665 ?
S1 Si1 S2 111.94(6) . . ?
S1 Si1 S2 111.94(6) . 3_665 ?
S2 Si1 S2 106.90(6) . 3_665 ?
S1 Si1 S2 111.94(6) . 2_655 ?
S2 Si1 S2 106.90(6) . 2_655 ?
S2 Si1 S2 106.90(6) 3_665 2_655 ?
Si1 S1 La1 114.06(3) . 3_664 ?
Si1 S1 La1 114.06(3) . 2_654 ?
La1 S1 La1 104.52(4) 3_664 2_654 ?
Si1 S1 La1 114.06(3) . 1_554 ?
La1 S1 La1 104.52(4) 3_664 1_554 ?
La1 S1 La1 104.52(4) 2_654 1_554 ?
Si1 S2 La1 92.67(5) . . ?
Si1 S2 La1 90.01(5) . 2_655 ?
La1 S2 La1 110.05(4) . 2_655 ?
Si1 S2 La1 124.67(6) . 4_664 ?
La1 S2 La1 137.99(4) . 4_664 ?
La1 S2 La1 90.35(3) 2_655 4_664 ?
Rh1 S3 Rh1 68.9(2) 4_565 1_566 ?
Rh1 S3 La1 82.9(2) 4_565 1_455 ?
Rh1 S3 La1 80.70(17) 1_566 1_455 ?
Rh1 S3 La1 82.8(2) 4_565 2_665 ?
Rh1 S3 La1 80.59(18) 1_566 2_665 ?
La1 S3 La1 159.6(4) 1_455 2_665 ?
Rh1 S3 La1 77.42(15) 4_565 6_554 ?
Rh1 S3 La1 146.3(4) 1_566 6_554 ?
La1 S3 La1 95.59(12) 1_455 6_554 ?
La1 S3 La1 95.47(13) 2_665 6_554 ?
Rh1 S3 La1 144.9(3) 4_565 6 ?
Rh1 S3 La1 76.01(12) 1_566 6 ?
La1 S3 La1 91.71(15) 1_455 6 ?
La1 S3 La1 91.61(13) 2_665 6 ?
La1 S3 La1 137.6(3) 6_554 6 ?
Rh1 S33 Rh1 61.6(2) 4_655 1_655 ?
Rh1 S33 La1 75.9(3) 4_655 4_764 ?
Rh1 S33 La1 76.9(3) 1_655 4_764 ?
Rh1 S33 La1 75.4(3) 4_655 5_554 ?
Rh1 S33 La1 76.4(2) 1_655 5_554 ?
La1 S33 La1 147.6(4) 4_764 5_554 ?
Rh1 S33 La1 135.3(3) 4_655 3_664 ?
Rh1 S33 La1 73.8(2) 1_655 3_664 ?
La1 S33 La1 95.2(3) 4_764 3_664 ?
La1 S33 La1 94.6(3) 5_554 3_664 ?
Rh1 S33 La1 75.6(2) 4_655 3_665 ?
Rh1 S33 La1 137.2(4) 1_655 3_665 ?
La1 S33 La1 93.9(3) 4_764 3_665 ?
La1 S33 La1 93.3(3) 5_554 3_665 ?
La1 S33 La1 149.0(4) 3_664 3_665 ?
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
La1 S3 2.819(5) 1_655 ?
La1 S3 2.824(5) 3_565 ?
La1 S33 2.876(11) 4_765 ?
La1 S33 2.908(11) 6 ?
La1 S2 2.9222(12) . ?
La1 S33 2.952(10) 2_656 ?
La1 S3 2.993(4) 5 ?
La1 S33 3.013(9) 2_655 ?
La1 S2 3.0195(11) 3_665 ?
La1 S2 3.0522(11) 4_665 ?
La1 S1 3.0785(8) 1_556 ?
La1 S3 3.172(6) 5_554 ?
Rh1 S3 2.538(9) 6_654 ?
Rh1 S3 2.538(9) 4_564 ?
Rh1 S3 2.538(9) 5_444 ?
Rh1 S3 2.541(7) 3_454 ?
Rh1 S3 2.541(7) 1_544 ?
Rh1 S3 2.541(7) 2_664 ?
Rh1 S33 2.775(10) 4_654 ?
Rh1 S33 2.775(10) 5_564 ?
Rh1 S33 2.775(10) 6_444 ?
Rh1 S33 2.839(9) 1_455 ?
Rh1 S33 2.839(9) 2_545 ?
Rh1 S33 2.839(9) 3_665 ?
Si1 S1 2.094(3) . ?
Si1 S2 2.1313(13) . ?
Si1 S2 2.1313(13) 3_665 ?
Si1 S2 2.1313(13) 2_655 ?
