#------------------------------------------------------------------------------
#$Date: 2021-10-20 01:24:05 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565009.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_1565009
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 Mn0.98 S14 Si2'
_chemical_formula_weight         1392.32
_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                   10.3337(4)
_cell_length_b                   10.3337(4)
_cell_length_c                   5.7285(3)
_cell_measurement_reflns_used    6658
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.36
_cell_measurement_theta_min      2.28
_cell_volume                     529.76(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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  0.0656
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13481
_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         36.953
_diffrn_reflns_theta_min         2.276
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.860
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.364
_exptl_crystal_description       plate
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.278
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0256
_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)+(0.0150P)²+0.1002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0437
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1561
_reflns_number_total             1795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03685h2.cif
_cod_data_source_block           GA1673_La6MnSi2S14
_cod_original_cell_volume        529.76(5)
_cod_database_code               1565009
_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   0.448
_shelx_estimated_absorpt_t_max   0.681
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 0.35766(2) 0.12249(3) 0.7581(11) 0.00307(5) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.000000 0.000000 0.0035(6) Uani 0.489(5) 3 d S T P . .
Si1 Si 0.666667 0.333333 0.3427(11) 0.0025(4) Uani 1 3 d S T P . .
S1 S 0.59133(14) 0.11565(14) 0.4817(11) 0.0040(2) Uani 1 1 d . . . . .
S2 S 0.666667 0.333333 -0.0233(11) 0.0044(4) Uani 1 3 d S T P . .
S3 S 0.16261(12) 0.24541(12) 0.7470(11) 0.00480(19) 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
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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 84.33(4) . 3 ?
S3 La1 S1 140.48(5) . . ?
S3 La1 S1 111.48(4) 3 . ?
S3 La1 S3 76.74(4) . 5 ?
S3 La1 S3 76.36(4) 3 5 ?
S1 La1 S3 140.94(4) . 5 ?
S3 La1 S1 74.81(4) . 3_665 ?
S3 La1 S1 140.68(5) 3 3_665 ?
S1 La1 S1 70.47(5) . 3_665 ?
S3 La1 S1 128.28(3) 5 3_665 ?
S3 La1 S1 144.15(4) . 4_655 ?
S3 La1 S1 70.43(4) 3 4_655 ?
S1 La1 S1 74.27(2) . 4_655 ?
S3 La1 S1 72.92(3) 5 4_655 ?
S1 La1 S1 140.11(3) 3_665 4_655 ?
S3 La1 S2 113.80(3) . 1_556 ?
S3 La1 S2 150.25(5) 3 1_556 ?
S1 La1 S2 70.20(4) . 1_556 ?
S3 La1 S2 84.84(5) 5 1_556 ?
S1 La1 S2 68.90(4) 3_665 1_556 ?
S1 La1 S2 82.18(3) 4_655 1_556 ?
S3 La1 S3 74.85(4) . 5_554 ?
S3 La1 S3 74.51(4) 3 5_554 ?
S1 La1 S3 75.15(4) . 5_554 ?
S3 La1 S3 140.82(4) 5 5_554 ?
S1 La1 S3 68.10(3) 3_665 5_554 ?
S1 La1 S3 119.66(3) 4_655 5_554 ?
S2 La1 S3 131.47(5) 1_556 5_554 ?
S3 La1 Mn1 47.75(5) . 1_556 ?
S3 La1 Mn1 47.65(5) 3 1_556 ?
S1 La1 Mn1 158.99(5) . 1_556 ?
S3 La1 Mn1 46.94(9) 5 1_556 ?
S1 La1 Mn1 122.55(4) 3_665 1_556 ?
S1 La1 Mn1 96.79(5) 4_655 1_556 ?
S2 La1 Mn1 128.32(9) 1_556 1_556 ?
S3 La1 Mn1 93.88(9) 5_554 1_556 ?
S3 La1 Mn1 46.92(5) . 4 ?
S3 La1 Mn1 46.83(5) 3 4 ?
S1 La1 Mn1 119.26(9) . 4 ?
S3 La1 Mn1 94.45(9) 5 4 ?
S1 La1 Mn1 96.45(6) 3_665 4 ?
S1 La1 Mn1 117.01(4) 4_655 4 ?
S2 La1 Mn1 159.763(10) 1_556 4 ?
S3 La1 Mn1 46.37(9) 5_554 4 ?
Mn1 La1 Mn1 47.512(4) 1_556 4 ?
S3 Mn1 S3 94.05(16) 5_554 6_554 ?
S3 Mn1 S3 94.05(16) 5_554 4_554 ?
S3 Mn1 S3 94.05(16) 6_554 4_554 ?
S3 Mn1 S3 179.4(2) 5_554 2_554 ?
S3 Mn1 S3 86.370(18) 6_554 2_554 ?
S3 Mn1 S3 86.370(18) 4_554 2_554 ?
S3 Mn1 S3 86.370(18) 5_554 3_554 ?
S3 Mn1 S3 179.4(2) 6_554 3_554 ?
S3 Mn1 S3 86.370(18) 4_554 3_554 ?
S3 Mn1 S3 93.21(16) 2_554 3_554 ?
S3 Mn1 S3 86.370(18) 5_554 1_554 ?
S3 Mn1 S3 86.370(18) 6_554 1_554 ?
S3 Mn1 S3 179.4(2) 4_554 1_554 ?
S3 Mn1 S3 93.21(16) 2_554 1_554 ?
S3 Mn1 S3 93.21(16) 3_554 1_554 ?
S3 Mn1 Mn1 57.65(12) 5_554 4 ?
S3 Mn1 Mn1 57.65(12) 6_554 4 ?
S3 Mn1 Mn1 57.65(12) 4_554 4 ?
S3 Mn1 Mn1 122.96(12) 2_554 4 ?
S3 Mn1 Mn1 122.96(12) 3_554 4 ?
S3 Mn1 Mn1 122.96(12) 1_554 4 ?
S3 Mn1 Mn1 122.35(12) 5_554 4_554 ?
S3 Mn1 Mn1 122.35(12) 6_554 4_554 ?
S3 Mn1 Mn1 122.35(12) 4_554 4_554 ?
S3 Mn1 Mn1 57.04(12) 2_554 4_554 ?
S3 Mn1 Mn1 57.04(12) 3_554 4_554 ?
S3 Mn1 Mn1 57.04(12) 1_554 4_554 ?
Mn1 Mn1 Mn1 180.0 4 4_554 ?
S3 Mn1 La1 126.47(3) 5_554 3_554 ?
S3 Mn1 La1 127.02(4) 6_554 3_554 ?
S3 Mn1 La1 55.42(5) 4_554 3_554 ?
S3 Mn1 La1 53.46(5) 2_554 3_554 ?
S3 Mn1 La1 52.92(6) 3_554 3_554 ?
S3 Mn1 La1 124.0(2) 1_554 3_554 ?
Mn1 Mn1 La1 113.07(9) 4 3_554 ?
Mn1 Mn1 La1 66.93(9) 4_554 3_554 ?
S3 Mn1 La1 55.42(5) 5_554 1_554 ?
S3 Mn1 La1 126.47(3) 6_554 1_554 ?
S3 Mn1 La1 127.02(4) 4_554 1_554 ?
S3 Mn1 La1 124.0(2) 2_554 1_554 ?
S3 Mn1 La1 53.46(5) 3_554 1_554 ?
S3 Mn1 La1 52.92(5) 1_554 1_554 ?
Mn1 Mn1 La1 113.07(9) 4 1_554 ?
Mn1 Mn1 La1 66.93(9) 4_554 1_554 ?
La1 Mn1 La1 105.64(10) 3_554 1_554 ?
S3 Mn1 La1 127.02(4) 5_554 2_554 ?
S3 Mn1 La1 55.42(5) 6_554 2_554 ?
S3 Mn1 La1 126.47(3) 4_554 2_554 ?
S3 Mn1 La1 52.92(5) 2_554 2_554 ?
S3 Mn1 La1 124.0(2) 3_554 2_554 ?
S3 Mn1 La1 53.46(5) 1_554 2_554 ?
Mn1 Mn1 La1 113.07(9) 4 2_554 ?
Mn1 Mn1 La1 66.93(9) 4_554 2_554 ?
La1 Mn1 La1 105.64(10) 3_554 2_554 ?
La1 Mn1 La1 105.64(10) 1_554 2_554 ?
S3 Mn1 La1 52.98(6) 5_554 6_554 ?
S3 Mn1 La1 52.43(5) 6_554 6_554 ?
S3 Mn1 La1 123.2(2) 4_554 6_554 ?
S3 Mn1 La1 127.10(3) 2_554 6_554 ?
S3 Mn1 La1 127.65(3) 3_554 6_554 ?
S3 Mn1 La1 57.40(5) 1_554 6_554 ?
Mn1 Mn1 La1 65.56(9) 4 6_554 ?
Mn1 Mn1 La1 114.44(9) 4_554 6_554 ?
La1 Mn1 La1 178.63(18) 3_554 6_554 ?
La1 Mn1 La1 75.129(3) 1_554 6_554 ?
La1 Mn1 La1 75.129(3) 2_554 6_554 ?
S2 Si1 S1 111.92(7) . 2_655 ?
S2 Si1 S1 111.92(7) . . ?
S1 Si1 S1 106.91(7) 2_655 . ?
S2 Si1 S1 111.92(7) . 3_665 ?
S1 Si1 S1 106.91(7) 2_655 3_665 ?
S1 Si1 S1 106.91(7) . 3_665 ?
Si1 S1 La1 92.70(5) . . ?
Si1 S1 La1 89.89(5) . 2_655 ?
La1 S1 La1 111.00(4) . 2_655 ?
Si1 S1 La1 125.16(7) . 4_654 ?
La1 S1 La1 136.69(4) . 4_654 ?
La1 S1 La1 91.22(3) 2_655 4_654 ?
Si1 S2 La1 113.90(4) . 2_654 ?
Si1 S2 La1 113.90(4) . 1_554 ?
La1 S2 La1 104.70(5) 2_654 1_554 ?
Si1 S2 La1 113.90(4) . 3_664 ?
La1 S2 La1 104.70(5) 2_654 3_664 ?
La1 S2 La1 104.70(5) 1_554 3_664 ?
Mn1 S3 Mn1 65.31(3) 4 1_556 ?
Mn1 S3 La1 80.65(4) 4 . ?
Mn1 S3 La1 79.34(4) 1_556 . ?
Mn1 S3 La1 80.19(4) 4 2 ?
Mn1 S3 La1 78.89(4) 1_556 2 ?
La1 S3 La1 155.52(4) . 2 ?
Mn1 S3 La1 77.64(12) 4 6_554 ?
Mn1 S3 La1 142.95(12) 1_556 6_554 ?
La1 S3 La1 95.58(5) . 6_554 ?
La1 S3 La1 95.06(5) 2 6_554 ?
Mn1 S3 La1 141.53(13) 4 6 ?
Mn1 S3 La1 76.22(12) 1_556 6 ?
La1 S3 La1 93.02(5) . 6 ?
La1 S3 La1 92.54(5) 2 6 ?
La1 S3 La1 140.82(4) 6_554 6 ?
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 2.8705(11) . ?
La1 S3 2.8954(11) 3 ?
La1 S1 2.9179(13) . ?
La1 S3 2.980(2) 5 ?
La1 S1 3.0210(13) 3_665 ?
La1 S1 3.0449(13) 4_655 ?
La1 S2 3.0910(10) 1_556 ?
La1 S3 3.100(2) 5_554 ?
La1 Mn1 3.536(2) 1_556 ?
La1 Mn1 3.574(3) 4 ?
Mn1 S3 2.645(4) 5_554 ?
Mn1 S3 2.645(4) 6_554 ?
Mn1 S3 2.645(4) 4_554 ?
Mn1 S3 2.663(4) 2_554 ?
Mn1 S3 2.663(4) 3_554 ?
Mn1 S3 2.663(4) 1_554 ?
Mn1 Mn1 2.86425(15) 4 ?
Mn1 Mn1 2.86425(15) 4_554 ?
Si1 S2 2.096(3) . ?
Si1 S1 2.1329(16) 2_655 ?
Si1 S1 2.1329(16) . ?
Si1 S1 2.1329(16) 3_665 ?
