#------------------------------------------------------------------------------
#$Date: 2021-10-20 01:24:05 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564998.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_1564998
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            'Co La6 S14 Si2'
_chemical_formula_weight         1397.41
_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                   10.3141(11)
_cell_length_b                   10.3141(11)
_cell_length_c                   5.7313(10)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      2.28
_cell_volume                     528.02(12)
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0176
_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            14473
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.031
_diffrn_reflns_theta_min         2.280
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.105
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.395
_exptl_crystal_description       plate
_exptl_crystal_F_000             621
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   0.747
_exptl_transmission_factor_min   0.619
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(8)
_refine_ls_extinction_coef       0.0037(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   1.128
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0113
_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)+(0.0075P)²+0.0948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0243
_refine_ls_wR_factor_ref         0.0245
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1304
_reflns_number_total             1337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03685h2.cif
_cod_data_source_block           GA1580_La6CoSi2S14
_cod_original_cell_volume        528.02(15)
_cod_database_code               1564998
_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   0.410
_shelx_estimated_absorpt_t_max   0.646
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 0.23316(2) 0.35681(2) 0.2598(5) 0.00393(4) Uani 1 1 d . . . . .
Si1 Si 0.333333 0.666667 -0.1566(6) 0.0030(2) Uani 1 3 d S T P . .
Co1 Co 0.000000 0.000000 0.000000 0.0073(3) Uani 0.504(3) 3 d S T P . .
S1 S 0.47538(8) 0.58966(8) -0.0182(5) 0.00422(12) Uani 1 1 d . . . . .
S2 S 0.333333 0.666667 -0.5221(6) 0.0046(2) Uani 1 3 d S T P . .
S3 S -0.08280(7) 0.15896(7) 0.2477(5) 0.00715(11) 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
Co Co 0.3494 0.9721 '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 83.21(3) . 3 ?
S3 La1 S1 140.87(3) . . ?
S3 La1 S1 111.16(2) 3 . ?
S3 La1 S3 76.36(2) . 5 ?
S3 La1 S3 76.07(2) 3 5 ?
S1 La1 S3 141.37(2) . 5 ?
S3 La1 S1 75.63(2) . 3_565 ?
S3 La1 S1 140.41(3) 3 3_565 ?
S1 La1 S1 70.58(3) . 3_565 ?
S3 La1 S1 128.61(2) 5 3_565 ?
S3 La1 S1 144.06(2) . 4_665 ?
S3 La1 S1 71.07(2) 3 4_665 ?
S1 La1 S1 73.654(15) . 4_665 ?
S3 La1 S1 73.41(2) 5 4_665 ?
S1 La1 S1 139.522(18) 3_565 4_665 ?
S3 La1 S2 114.926(17) . 1_556 ?
S3 La1 S2 150.32(3) 3 1_556 ?
S1 La1 S2 70.38(2) . 1_556 ?
S3 La1 S2 85.34(3) 5 1_556 ?
S1 La1 S2 69.08(2) 3_565 1_556 ?
S1 La1 S2 81.619(17) 4_665 1_556 ?
S3 La1 S3 74.30(2) . 5_554 ?
S3 La1 S3 74.03(2) 3 5_554 ?
S1 La1 S3 75.27(2) . 5_554 ?
S3 La1 S3 140.02(3) 5 5_554 ?
S1 La1 S3 68.24(2) 3_565 5_554 ?
S1 La1 S3 119.630(19) 4_665 5_554 ?
S2 La1 S3 131.84(3) 1_556 5_554 ?
S3 La1 Co1 47.33(2) . 4 ?
S3 La1 Co1 47.26(2) 3 4 ?
S1 La1 Co1 158.30(3) . 4 ?
S3 La1 Co1 46.52(5) 5 4 ?
S1 La1 Co1 122.95(2) 3_565 4 ?
S1 La1 Co1 97.03(3) 4_665 4 ?
S2 La1 Co1 128.61(5) 1_556 4 ?
S3 La1 Co1 93.50(5) 5_554 4 ?
S3 La1 Co1 46.47(2) . . ?
S3 La1 Co1 46.41(2) 3 . ?
S1 La1 Co1 118.63(4) . . ?
S3 La1 Co1 94.26(4) 5 . ?
S1 La1 Co1 96.52(3) 3_565 . ?
S1 La1 Co1 117.162(19) 4_665 . ?
S2 La1 Co1 160.335(6) 1_556 . ?
S3 La1 Co1 45.75(4) 5_554 . ?
Co1 La1 Co1 47.744(9) 4 . ?
S2 Si1 S1 111.79(4) . 2_665 ?
S2 Si1 S1 111.79(4) . 3_565 ?
S1 Si1 S1 107.06(4) 2_665 3_565 ?
S2 Si1 S1 111.79(4) . . ?
S1 Si1 S1 107.05(4) 2_665 . ?
S1 Si1 S1 107.05(4) 3_565 . ?
S3 Co1 S3 93.30(8) 3 2 ?
S3 Co1 S3 93.30(8) 3 . ?
S3 Co1 S3 93.30(8) 2 . ?
S3 Co1 S3 179.51(11) 3 6_554 ?
S3 Co1 S3 87.031(13) 2 6_554 ?
S3 Co1 S3 87.031(13) . 6_554 ?
S3 Co1 S3 87.031(13) 3 4_554 ?
S3 Co1 S3 87.031(14) 2 4_554 ?
S3 Co1 S3 179.51(11) . 4_554 ?
S3 Co1 S3 92.63(8) 6_554 4_554 ?
S3 Co1 S3 87.031(13) 3 5_554 ?
S3 Co1 S3 179.51(11) 2 5_554 ?
S3 Co1 S3 87.032(13) . 5_554 ?
S3 Co1 S3 92.63(8) 6_554 5_554 ?
S3 Co1 S3 92.63(8) 4_554 5_554 ?
S3 Co1 Co1 57.11(6) 3 4 ?
S3 Co1 Co1 57.11(6) 2 4 ?
S3 Co1 Co1 57.11(6) . 4 ?
S3 Co1 Co1 123.38(6) 6_554 4 ?
S3 Co1 Co1 123.38(6) 4_554 4 ?
S3 Co1 Co1 123.38(6) 5_554 4 ?
S3 Co1 Co1 122.89(6) 3 4_554 ?
S3 Co1 Co1 122.89(6) 2 4_554 ?
S3 Co1 Co1 122.89(6) . 4_554 ?
S3 Co1 Co1 56.62(6) 6_554 4_554 ?
S3 Co1 Co1 56.62(6) 4_554 4_554 ?
S3 Co1 Co1 56.62(6) 5_554 4_554 ?
Co1 Co1 Co1 180.0 4 4_554 ?
S3 Co1 La1 126.574(19) 3 4_554 ?
S3 Co1 La1 55.94(3) 2 4_554 ?
S3 Co1 La1 127.01(2) . 4_554 ?
S3 Co1 La1 53.38(3) 6_554 4_554 ?
S3 Co1 La1 52.94(3) 4_554 4_554 ?
S3 Co1 La1 123.58(10) 5_554 4_554 ?
Co1 Co1 La1 113.04(4) 4 4_554 ?
Co1 Co1 La1 66.96(4) 4_554 4_554 ?
S3 Co1 La1 55.94(3) 3 5_554 ?
S3 Co1 La1 127.01(2) 2 5_554 ?
S3 Co1 La1 126.574(19) . 5_554 ?
S3 Co1 La1 123.58(10) 6_554 5_554 ?
S3 Co1 La1 53.38(3) 4_554 5_554 ?
S3 Co1 La1 52.94(3) 5_554 5_554 ?
Co1 Co1 La1 113.04(4) 4 5_554 ?
Co1 Co1 La1 66.96(4) 4_554 5_554 ?
La1 Co1 La1 105.67(5) 4_554 5_554 ?
S3 Co1 La1 127.01(2) 3 6_554 ?
S3 Co1 La1 126.573(19) 2 6_554 ?
S3 Co1 La1 55.94(3) . 6_554 ?
S3 Co1 La1 52.94(3) 6_554 6_554 ?
S3 Co1 La1 123.58(10) 4_554 6_554 ?
S3 Co1 La1 53.38(3) 5_554 6_554 ?
Co1 Co1 La1 113.04(4) 4 6_554 ?
Co1 Co1 La1 66.96(4) 4_554 6_554 ?
La1 Co1 La1 105.67(5) 4_554 6_554 ?
La1 Co1 La1 105.67(5) 5_554 6_554 ?
S3 Co1 La1 122.40(10) 3 2 ?
S3 Co1 La1 52.31(3) 2 2 ?
S3 Co1 La1 52.75(3) . 2 ?
S3 Co1 La1 58.08(3) 6_554 2 ?
S3 Co1 La1 127.317(19) 4_554 2 ?
S3 Co1 La1 127.751(18) 5_554 2 ?
Co1 Co1 La1 65.30(4) 4 2 ?
Co1 Co1 La1 114.70(4) 4_554 2 ?
La1 Co1 La1 75.260(5) 4_554 2 ?
La1 Co1 La1 178.34(9) 5_554 2 ?
La1 Co1 La1 75.260(5) 6_554 2 ?
Si1 S1 La1 92.55(3) . . ?
Si1 S1 La1 89.76(3) . 2_665 ?
La1 S1 La1 110.62(3) . 2_665 ?
Si1 S1 La1 125.05(4) . 4_664 ?
La1 S1 La1 137.41(3) . 4_664 ?
La1 S1 La1 90.71(2) 2_665 4_664 ?
Si1 S2 La1 113.88(2) . 3_564 ?
Si1 S2 La1 113.88(2) . 1_554 ?
La1 S2 La1 104.73(3) 3_564 1_554 ?
Si1 S2 La1 113.88(2) . 2_664 ?
La1 S2 La1 104.73(3) 3_564 2_664 ?
La1 S2 La1 104.73(3) 1_554 2_664 ?
Co1 S3 Co1 66.27(2) . 4 ?
Co1 S3 La1 81.22(2) . . ?
Co1 S3 La1 79.73(2) 4 . ?
Co1 S3 La1 80.84(2) . 2 ?
Co1 S3 La1 79.36(2) 4 2 ?
La1 S3 La1 156.60(3) . 2 ?
Co1 S3 La1 77.54(6) . 6_554 ?
Co1 S3 La1 143.81(6) 4 6_554 ?
La1 S3 La1 95.54(3) . 6_554 ?
La1 S3 La1 95.13(3) 2 6_554 ?
Co1 S3 La1 142.44(6) . 6 ?
Co1 S3 La1 76.17(6) 4 6 ?
La1 S3 La1 92.74(3) . 6 ?
La1 S3 La1 92.36(3) 2 6 ?
La1 S3 La1 140.02(3) 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 2.8528(7) . ?
La1 S3 2.8725(7) 3 ?
La1 S1 2.9235(8) . ?
La1 S3 2.9842(12) 5 ?
La1 S1 3.0262(8) 3_565 ?
La1 S1 3.0499(8) 4_665 ?
La1 S2 3.0891(6) 1_556 ?
La1 S3 3.1145(12) 5_554 ?
La1 Co1 3.5174(12) 4 ?
La1 Co1 3.5628(13) . ?
Si1 S2 2.0943(18) . ?
Si1 S1 2.1380(9) 2_665 ?
Si1 S1 2.1380(9) 3_565 ?
Si1 S1 2.1380(9) . ?
Co1 S3 2.6139(18) 3 ?
Co1 S3 2.6139(18) 2 ?
Co1 S3 2.6139(18) . ?
Co1 S3 2.6284(18) 6_554 ?
Co1 S3 2.6284(18) 4_554 ?
Co1 S3 2.6284(18) 5_554 ?
Co1 Co1 2.8656(5) 4 ?
Co1 Co1 2.8656(5) 4_554 ?
