#------------------------------------------------------------------------------
#$Date: 2021-10-20 01:24:05 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565002.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_1565002
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            'Fe1.05 La6 S14 Si2'
_chemical_formula_weight         1397.12
_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                   10.2991(3)
_cell_length_b                   10.2991(3)
_cell_length_c                   5.7389(3)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.23
_cell_measurement_theta_min      2.28
_cell_volume                     527.18(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 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  0.0501
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17842
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.985
_diffrn_reflns_theta_min         3.957
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.062
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.401
_exptl_crystal_description       plate
_exptl_crystal_F_000             621
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.227
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0188
_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)+(0.0145P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0364
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1637
_reflns_number_total             1787
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03685h2.cif
_cod_data_source_block           GA1728_La6FeSi2S14
_cod_database_code               1565002
_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   0.486
_shelx_estimated_absorpt_t_max   0.694
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 0.64223(2) 0.76650(2) -0.2598(7) 0.00345(4) Uani 1 1 d . . . . .
Fe1 Fe 0.000000 0.000000 0.000000 0.0062(4) Uani 0.524(4) 3 d S T P . .
Si1 Si 0.333333 0.666667 0.1566(8) 0.0012(3) Uani 1 3 d S T P . .
S1 S 0.41042(11) 0.52425(10) 0.0179(7) 0.00409(15) Uani 1 1 d . . . . .
S2 S 0.333333 0.666667 0.5222(8) 0.0043(3) Uani 1 3 d S T P . .
S3 S 0.84116(9) 1.08292(9) -0.2480(7) 0.00571(14) 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
Fe Fe 0.3463 0.8444 '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'
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 82.99(3) . 2_765 ?
S3 La1 S1 140.98(4) . . ?
S3 La1 S1 111.03(3) 2_765 . ?
S3 La1 S3 76.25(3) . 6_654 ?
S3 La1 S3 75.94(3) 2_765 6_654 ?
S1 La1 S3 141.49(3) . 6_654 ?
S3 La1 S1 75.60(3) . 2_665 ?
S3 La1 S1 140.20(4) 2_765 2_665 ?
S1 La1 S1 70.83(4) . 2_665 ?
S3 La1 S1 128.67(3) 6_654 2_665 ?
S3 La1 S1 143.74(3) . 4_664 ?
S3 La1 S1 71.01(3) 2_765 4_664 ?
S1 La1 S1 73.771(18) . 4_664 ?
S3 La1 S1 73.27(3) 6_654 4_664 ?
S1 La1 S1 139.89(2) 2_665 4_664 ?
S3 La1 S2 115.03(2) . 1_554 ?
S3 La1 S2 150.26(3) 2_765 1_554 ?
S1 La1 S2 70.67(3) . 1_554 ?
S3 La1 S2 85.33(4) 6_654 1_554 ?
S1 La1 S2 69.37(3) 2_665 1_554 ?
S1 La1 S2 81.67(2) 4_664 1_554 ?
S3 La1 S3 74.24(3) . 6_655 ?
S3 La1 S3 73.96(3) 2_765 6_655 ?
S1 La1 S3 75.24(3) . 6_655 ?
S3 La1 S3 139.82(3) 6_654 6_655 ?
S1 La1 S3 68.16(3) 2_665 6_655 ?
S1 La1 S3 119.68(2) 4_664 6_655 ?
S2 La1 S3 132.04(3) 1_554 6_655 ?
S3 La1 Fe1 47.22(3) . 4_664 ?
S3 La1 Fe1 47.14(3) 2_765 4_664 ?
S1 La1 Fe1 158.05(4) . 4_664 ?
S3 La1 Fe1 46.43(6) 6_654 4_664 ?
S1 La1 Fe1 122.81(3) 2_665 4_664 ?
S1 La1 Fe1 96.82(4) 4_664 4_664 ?
S2 La1 Fe1 128.53(6) 1_554 4_664 ?
S3 La1 Fe1 93.39(6) 6_655 4_664 ?
S3 La1 Fe1 46.40(3) . 1_665 ?
S3 La1 Fe1 46.34(3) 2_765 1_665 ?
S1 La1 Fe1 118.43(6) . 1_665 ?
S3 La1 Fe1 94.19(6) 6_654 1_665 ?
S1 La1 Fe1 96.33(4) 2_665 1_665 ?
S1 La1 Fe1 117.02(3) 4_664 1_665 ?
S2 La1 Fe1 160.384(7) 1_554 1_665 ?
S3 La1 Fe1 45.64(6) 6_655 1_665 ?
Fe1 La1 Fe1 47.756(4) 4_664 1_665 ?
S3 Fe1 S3 93.15(11) 2_655 1_445 ?
S3 Fe1 S3 93.15(11) 2_655 3_565 ?
S3 Fe1 S3 93.15(11) 1_445 3_565 ?
S3 Fe1 S3 179.58(15) 2_655 5_455 ?
S3 Fe1 S3 87.136(14) 1_445 5_455 ?
S3 Fe1 S3 87.136(14) 3_565 5_455 ?
S3 Fe1 S3 87.136(14) 2_655 4_665 ?
S3 Fe1 S3 179.58(15) 1_445 4_665 ?
S3 Fe1 S3 87.136(14) 3_565 4_665 ?
S3 Fe1 S3 92.58(11) 5_455 4_665 ?
S3 Fe1 S3 87.136(14) 2_655 6_545 ?
S3 Fe1 S3 87.136(14) 1_445 6_545 ?
S3 Fe1 S3 179.58(15) 3_565 6_545 ?
S3 Fe1 S3 92.58(11) 5_455 6_545 ?
S3 Fe1 S3 92.58(11) 4_665 6_545 ?
S3 Fe1 Fe1 123.00(8) 2_655 4 ?
S3 Fe1 Fe1 123.00(8) 1_445 4 ?
S3 Fe1 Fe1 123.00(8) 3_565 4 ?
S3 Fe1 Fe1 56.58(8) 5_455 4 ?
S3 Fe1 Fe1 56.58(8) 4_665 4 ?
S3 Fe1 Fe1 56.58(8) 6_545 4 ?
S3 Fe1 Fe1 57.00(8) 2_655 4_554 ?
S3 Fe1 Fe1 57.00(8) 1_445 4_554 ?
S3 Fe1 Fe1 57.00(8) 3_565 4_554 ?
S3 Fe1 Fe1 123.42(8) 5_455 4_554 ?
S3 Fe1 Fe1 123.42(8) 4_665 4_554 ?
S3 Fe1 Fe1 123.42(8) 6_545 4_554 ?
Fe1 Fe1 Fe1 180.0 4 4_554 ?
S3 Fe1 La1 126.57(3) 2_655 4_665 ?
S3 Fe1 La1 127.04(3) 1_445 4_665 ?
S3 Fe1 La1 56.05(3) 3_565 4_665 ?
S3 Fe1 La1 53.39(4) 5_455 4_665 ?
S3 Fe1 La1 52.92(4) 4_665 4_665 ?
S3 Fe1 La1 123.53(13) 6_545 4_665 ?
Fe1 Fe1 La1 66.95(6) 4 4_665 ?
Fe1 Fe1 La1 113.05(6) 4_554 4_665 ?
S3 Fe1 La1 56.05(3) 2_655 6_545 ?
S3 Fe1 La1 126.57(3) 1_445 6_545 ?
S3 Fe1 La1 127.04(3) 3_565 6_545 ?
S3 Fe1 La1 123.53(13) 5_455 6_545 ?
S3 Fe1 La1 53.39(4) 4_665 6_545 ?
S3 Fe1 La1 52.92(4) 6_545 6_545 ?
Fe1 Fe1 La1 66.95(6) 4 6_545 ?
Fe1 Fe1 La1 113.05(6) 4_554 6_545 ?
La1 Fe1 La1 105.67(7) 4_665 6_545 ?
S3 Fe1 La1 127.04(3) 2_655 5_455 ?
S3 Fe1 La1 56.05(3) 1_445 5_455 ?
S3 Fe1 La1 126.57(3) 3_565 5_455 ?
S3 Fe1 La1 52.92(4) 5_455 5_455 ?
S3 Fe1 La1 123.53(13) 4_665 5_455 ?
S3 Fe1 La1 53.39(4) 6_545 5_455 ?
Fe1 Fe1 La1 66.95(6) 4 5_455 ?
Fe1 Fe1 La1 113.05(6) 4_554 5_455 ?
La1 Fe1 La1 105.67(7) 4_665 5_455 ?
La1 Fe1 La1 105.67(7) 6_545 5_455 ?
S3 Fe1 La1 52.74(4) 2_655 1_445 ?
S3 Fe1 La1 52.28(4) 1_445 1_445 ?
S3 Fe1 La1 122.29(13) 3_565 1_445 ?
S3 Fe1 La1 127.31(2) 5_455 1_445 ?
S3 Fe1 La1 127.77(2) 4_665 1_445 ?
S3 Fe1 La1 58.13(3) 6_545 1_445 ?
Fe1 Fe1 La1 114.71(6) 4 1_445 ?
Fe1 Fe1 La1 65.29(6) 4_554 1_445 ?
La1 Fe1 La1 178.34(12) 4_665 1_445 ?
La1 Fe1 La1 75.266(3) 6_545 1_445 ?
La1 Fe1 La1 75.266(3) 5_455 1_445 ?
S2 Si1 S1 111.83(5) . 3_565 ?
S2 Si1 S1 111.83(5) . 2_665 ?
S1 Si1 S1 107.01(5) 3_565 2_665 ?
S2 Si1 S1 111.83(5) . . ?
S1 Si1 S1 107.01(5) 3_565 . ?
S1 Si1 S1 107.01(6) 2_665 . ?
Si1 S1 La1 92.43(4) . . ?
Si1 S1 La1 89.67(4) . 3_565 ?
La1 S1 La1 110.28(3) . 3_565 ?
Si1 S1 La1 125.01(5) . 4_665 ?
La1 S1 La1 137.52(3) . 4_665 ?
La1 S1 La1 91.11(3) 3_565 4_665 ?
Si1 S2 La1 113.98(3) . 2_666 ?
Si1 S2 La1 113.98(3) . 3_566 ?
La1 S2 La1 104.61(3) 2_666 3_566 ?
Si1 S2 La1 113.98(3) . 1_556 ?
La1 S2 La1 104.61(3) 2_666 1_556 ?
La1 S2 La1 104.61(3) 3_566 1_556 ?
Fe1 S3 Fe1 66.42(2) 1_665 4_664 ?
Fe1 S3 La1 81.32(3) 1_665 . ?
Fe1 S3 La1 79.85(3) 4_664 . ?
Fe1 S3 La1 80.92(3) 1_665 3_675 ?
Fe1 S3 La1 79.47(3) 4_664 3_675 ?
La1 S3 La1 156.83(3) . 3_675 ?
Fe1 S3 La1 77.52(8) 1_665 5_565 ?
Fe1 S3 La1 143.94(8) 4_664 5_565 ?
La1 S3 La1 95.50(4) . 5_565 ?
La1 S3 La1 95.06(4) 3_675 5_565 ?
Fe1 S3 La1 142.65(8) 1_665 5_564 ?
Fe1 S3 La1 76.23(8) 4_664 5_564 ?
La1 S3 La1 92.77(4) . 5_564 ?
La1 S3 La1 92.37(4) 3_675 5_564 ?
La1 S3 La1 139.82(3) 5_565 5_564 ?
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 2.8540(9) . ?
La1 S3 2.8749(9) 2_765 ?
La1 S1 2.9168(10) . ?
La1 S3 2.9917(16) 6_654 ?
La1 S1 3.0186(10) 2_665 ?
La1 S1 3.0438(10) 4_664 ?
La1 S2 3.0776(7) 1_554 ?
La1 S3 3.1188(15) 6_655 ?
La1 Fe1 3.5212(16) 4_664 ?
La1 Fe1 3.5668(17) 1_665 ?
Fe1 S3 2.613(2) 2_655 ?
Fe1 S3 2.613(2) 1_445 ?
Fe1 S3 2.613(2) 3_565 ?
Fe1 S3 2.626(2) 5_455 ?
Fe1 S3 2.626(2) 4_665 ?
Fe1 S3 2.626(2) 6_545 ?
Fe1 Fe1 2.86945(15) 4 ?
Fe1 Fe1 2.86945(15) 4_554 ?
Si1 S2 2.099(2) . ?
Si1 S1 2.1400(12) 3_565 ?
Si1 S1 2.1400(12) 2_665 ?
Si1 S1 2.1400(12) . ?
