# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

 
data_LaCdGaSCl
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Cd0.19 Cl0.61 Ga0.50 La1.50 S2.89' 
_chemical_formula_weight          378.46

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Cd'  'Cd'  -0.8075   1.2024
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ga'  'Ga'   0.2307   1.6083
 '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'
 
_space_group_crystal_system       hexagonal
_space_group_IT_number            173
_space_group_name_H-M_alt         'P 63'
_space_group_name_Hall            'P 6c'
 
_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.
;
 
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'
 
_cell_length_a                    10.1788(3)
_cell_length_b                    10.1788(3)
_cell_length_c                    6.0633(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      544.04(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     300(2)
_cell_measurement_reflns_used     6555
_cell_measurement_theta_min       2.31
_cell_measurement_theta_max       30.47
 
_exptl_crystal_description        block
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     4.621          
_exptl_crystal_F_000              666
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.04
_exptl_crystal_size_mid           0.03
_exptl_crystal_size_min           0.025
_exptl_absorpt_coefficient_mu     16.041
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       300(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             8900
_diffrn_reflns_av_unetI/netI      0.0208
_diffrn_reflns_av_R_equivalents   0.0330
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          2.310
_diffrn_reflns_theta_max          30.458
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.981
_diffrn_reflns_point_group_measured_fraction_full  0.991
_reflns_number_total              1096
_reflns_number_gt                 1059
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.806
_reflns_Friedel_fraction_max      0.959
_reflns_Friedel_fraction_full     0.980
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0116P)²+0.7747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef        0.0096(6)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Flack x determined using 448 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.028(10)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          1096
_refine_ls_number_parameters      44
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0182
_refine_ls_R_factor_gt            0.0165
_refine_ls_wR_factor_ref          0.0352
_refine_ls_wR_factor_gt           0.0348
_refine_ls_goodness_of_fit_ref    1.122
_refine_ls_restrained_S_all       1.121
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 0.76832(2) 0.14190(3) 0.89110(8) 0.01730(10) Uani 1 1 d . . . . .
Cd1 Cd 1.000000 0.000000 0.6457(10) 0.0605(11) Uani 0.373(3) 3 d S T P A .
S1 S 0.666667 0.333333 0.1025(3) 0.0116(4) Uani 1 3 d S T P . .
S2 S 0.51903(13) 0.09685(13) 0.6202(2) 0.0148(2) Uani 0.875(4) 1 d . . P A .
Cl2 Cl 0.51903(13) 0.09685(13) 0.6202(2) 0.0148(2) Uani 0.125(4) 1 d . . P A .
S3 S 0.75079(15) -0.15275(14) 0.8563(3) 0.0258(4) Uani 0.78(9) 1 d . . P A .
Cl3 Cl 0.75079(15) -0.15275(14) 0.8563(3) 0.0258(4) Uani 0.22(9) 1 d . . P A .
Ga1 Ga 0.666667 0.333333 0.47088(17) 0.0117(2) Uani 0.875(4) 3 d S T P A 1
Ga2 Ga 0.7203(13) 0.2498(12) 0.418(2) 0.0117(2) Uani 0.0418(12) 1 d . . P A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 S2 2.8606(12) . ?
La1 S1 2.9201(9) 1_556 ?
La1 S3 2.9217(12) . ?
La1 S3 2.9572(12) 3_765 ?
La1 S2 2.9672(13) 2_655 ?
La1 S3 3.0310(16) 5_665 ?
La1 S2 3.0469(12) 4_655 ?
La1 Ga2 3.197(13) . ?
La1 Ga2 3.490(13) 1_556 ?
La1 Cd1 3.642(2) . ?
Cd1 S3 2.557(3) . ?
Cd1 S3 2.557(3) 3_765 ?
Cd1 S3 2.557(3) 2_645 ?
Cd1 S3 2.826(4) 6_544 ?
Cd1 S3 2.826(4) 5_664 ?
Cd1 S3 2.826(4) 4_754 ?
Cd1 Cd1 3.03165(10) 4_754 ?
Cd1 Cd1 3.03165(11) 4_755 ?
S1 Ga1 2.234(2) . ?
S1 Ga2 2.267(13) . ?
S1 Ga2 2.267(13) 2_655 ?
S1 Ga2 2.267(13) 3_665 ?
S2 Ga2 2.187(12) 3_665 ?
S2 Ga2 2.222(12) . ?
S2 Ga1 2.2924(13) . ?
S3 Ga2 2.502(11) 6_545 ?
Ga2 Ga2 2.111(19) 3_665 ?
Ga2 Ga2 2.111(19) 2_655 ?
 
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
S2 La1 S1 77.12(4) . 1_556 ?
S2 La1 S3 101.54(4) . . ?
S1 La1 S3 148.93(4) 1_556 . ?
S2 La1 S3 139.98(4) . 3_765 ?
S1 La1 S3 119.77(3) 1_556 3_765 ?
S3 La1 S3 81.49(5) . 3_765 ?
S2 La1 S2 77.47(5) . 2_655 ?
S1 La1 S2 75.48(4) 1_556 2_655 ?
S3 La1 S2 135.11(4) . 2_655 ?
S3 La1 S2 73.23(4) 3_765 2_655 ?
S2 La1 S3 142.31(4) . 5_665 ?
S1 La1 S3 84.42(5) 1_556 5_665 ?
S3 La1 S3 78.19(4) . 5_665 ?
S3 La1 S3 77.65(4) 3_765 5_665 ?
S2 La1 S3 129.15(3) 2_655 5_665 ?
S2 La1 S2 73.33(2) . 4_655 ?
S1 La1 S2 79.22(3) 1_556 4_655 ?
S3 La1 S2 70.89(4) . 4_655 ?
S3 La1 S2 141.60(4) 3_765 4_655 ?
S2 La1 S2 144.82(3) 2_655 4_655 ?
S3 La1 S2 71.09(3) 5_665 4_655 ?
S2 La1 Ga2 42.6(2) . . ?
S1 La1 Ga2 89.9(2) 1_556 . ?
S3 La1 Ga2 110.3(2) . . ?
S3 La1 Ga2 98.5(2) 3_765 . ?
S2 La1 Ga2 41.4(2) 2_655 . ?
S3 La1 Ga2 170.3(2) 5_665 . ?
S2 La1 Ga2 115.6(2) 4_655 . ?
S2 La1 Ga2 108.85(19) . 1_556 ?
S1 La1 Ga2 40.20(19) 1_556 1_556 ?
S3 La1 Ga2 116.28(19) . 1_556 ?
S3 La1 Ga2 105.02(19) 3_765 1_556 ?
S2 La1 Ga2 105.91(18) 2_655 1_556 ?
S3 La1 Ga2 44.44(19) 5_665 1_556 ?
S2 La1 Ga2 66.68(18) 4_655 1_556 ?
S2 La1 Cd1 113.59(8) . . ?
S1 La1 Cd1 163.660(19) 1_556 . ?
S3 La1 Cd1 44.18(4) . . ?
S3 La1 Cd1 44.09(4) 3_765 . ?
S2 La1 Cd1 94.32(6) 2_655 . ?
S3 La1 Cd1 92.64(9) 5_665 . ?
S2 La1 Cd1 115.06(4) 4_655 . ?
Ga2 La1 Cd1 90.6(2) . . ?
Ga2 La1 Cd1 136.0(2) 1_556 . ?
S3 Cd1 S3 97.24(16) . 3_765 ?
S3 Cd1 S3 97.24(16) . 2_645 ?
S3 Cd1 S3 97.24(16) 3_765 2_645 ?
S3 Cd1 S3 88.31(3) . 6_544 ?
S3 Cd1 S3 171.6(2) 3_765 6_544 ?
S3 Cd1 S3 88.31(3) 2_645 6_544 ?
S3 Cd1 S3 88.31(3) . 5_664 ?
S3 Cd1 S3 88.31(3) 3_765 5_664 ?
S3 Cd1 S3 171.6(2) 2_645 5_664 ?
S3 Cd1 S3 85.51(14) 6_544 5_664 ?
S3 Cd1 S3 171.6(2) . 4_754 ?
S3 Cd1 S3 88.31(3) 3_765 4_754 ?
S3 Cd1 S3 88.31(3) 2_645 4_754 ?
S3 Cd1 S3 85.51(14) 6_544 4_754 ?
S3 Cd1 S3 85.51(14) 5_664 4_754 ?
S3 Cd1 Cd1 119.95(12) . 4_754 ?
S3 Cd1 Cd1 119.95(12) 3_765 4_754 ?
S3 Cd1 Cd1 119.95(12) 2_645 4_754 ?
S3 Cd1 Cd1 51.62(10) 6_544 4_754 ?
S3 Cd1 Cd1 51.62(10) 5_664 4_754 ?
S3 Cd1 Cd1 51.62(10) 4_754 4_754 ?
S3 Cd1 Cd1 60.05(12) . 4_755 ?
S3 Cd1 Cd1 60.05(12) 3_765 4_755 ?
S3 Cd1 Cd1 60.05(12) 2_645 4_755 ?
S3 Cd1 Cd1 128.38(10) 6_544 4_755 ?
S3 Cd1 Cd1 128.38(10) 5_664 4_755 ?
S3 Cd1 Cd1 128.38(10) 4_754 4_755 ?
Cd1 Cd1 Cd1 180.0 4_754 4_755 ?
S3 Cd1 La1 125.9(2) . 3_765 ?
S3 Cd1 La1 52.77(5) 3_765 3_765 ?
S3 Cd1 La1 53.58(6) 2_645 3_765 ?
S3 Cd1 La1 128.05(5) 6_544 3_765 ?
S3 Cd1 La1 127.32(5) 5_664 3_765 ?
S3 Cd1 La1 62.49(3) 4_754 3_765 ?
Cd1 Cd1 La1 114.11(8) 4_754 3_765 ?
Cd1 Cd1 La1 65.89(8) 4_755 3_765 ?
S3 Cd1 La1 53.58(6) . 2_645 ?
S3 Cd1 La1 125.9(2) 3_765 2_645 ?
S3 Cd1 La1 52.77(5) 2_645 2_645 ?
S3 Cd1 La1 62.49(3) 6_544 2_645 ?
S3 Cd1 La1 128.05(5) 5_664 2_645 ?
S3 Cd1 La1 127.32(5) 4_754 2_645 ?
Cd1 Cd1 La1 114.11(8) 4_754 2_645 ?
Cd1 Cd1 La1 65.89(8) 4_755 2_645 ?
La1 Cd1 La1 104.46(10) 3_765 2_645 ?
S3 Cd1 La1 52.77(5) . . ?
S3 Cd1 La1 53.58(5) 3_765 . ?
S3 Cd1 La1 125.9(2) 2_645 . ?
S3 Cd1 La1 127.32(5) 6_544 . ?
S3 Cd1 La1 62.49(3) 5_664 . ?
S3 Cd1 La1 128.05(5) 4_754 . ?
Cd1 Cd1 La1 114.11(8) 4_754 . ?
Cd1 Cd1 La1 65.89(8) 4_755 . ?
La1 Cd1 La1 104.46(10) 3_765 . ?
La1 Cd1 La1 104.46(10) 2_645 . ?
Ga1 S1 Ga2 32.5(3) . 2_655 ?
Ga2 S1 Ga2 55.5(5) . 2_655 ?
Ga1 S1 Ga2 32.5(3) . 3_665 ?
Ga2 S1 Ga2 55.5(5) . 3_665 ?
Ga2 S1 Ga2 55.5(5) 2_655 3_665 ?
Ga1 S1 La1 116.04(4) . 1_554 ?
Ga1 S1 La1 116.04(4) . 3_664 ?
Ga2 S1 La1 129.2(3) . 3_664 ?
Ga2 S1 La1 126.2(3) 2_655 3_664 ?
Ga2 S1 La1 83.6(3) 3_665 3_664 ?
La1 S1 La1 102.18(4) 1_554 3_664 ?
Ga1 S1 La1 116.04(4) . 2_654 ?
La1 S1 La1 102.18(4) 1_554 2_654 ?
La1 S1 La1 102.18(4) 3_664 2_654 ?
Ga2 S2 Ga2 57.2(6) 3_665 . ?
Ga2 S2 La1 121.6(3) 3_665 . ?
Ga2 S2 La1 76.8(3) . . ?
Ga1 S2 La1 89.73(4) . . ?
Ga2 S2 La1 74.9(3) 3_665 3_665 ?
Ga2 S2 La1 118.7(3) . 3_665 ?
Ga1 S2 La1 87.12(4) . 3_665 ?
La1 S2 La1 102.47(4) . 3_665 ?
Ga1 S2 La1 121.42(5) . 4_654 ?
La1 S2 La1 144.15(4) . 4_654 ?
La1 S2 La1 96.85(3) 3_665 4_654 ?
Ga2 S3 Cd1 156.4(3) 6_545 . ?
Cd1 S3 Cd1 68.34(4) . 4_755 ?
Ga2 S3 La1 89.3(3) 6_545 . ?
Cd1 S3 La1 83.05(4) . . ?
Cd1 S3 La1 79.23(3) 4_755 . ?
Ga2 S3 La1 110.8(3) 6_545 2_645 ?
Cd1 S3 La1 82.34(4) . 2_645 ?
Cd1 S3 La1 78.63(3) 4_755 2_645 ?
La1 S3 La1 156.76(5) . 2_645 ?
Cd1 S3 La1 81.51(12) . 6_544 ?
Cd1 S3 La1 149.85(11) 4_755 6_544 ?
La1 S3 La1 98.18(4) . 6_544 ?
La1 S3 La1 97.41(4) 2_645 6_544 ?
S1 Ga1 S2 113.27(4) . 2_655 ?
S1 Ga1 S2 113.27(4) . 3_665 ?
S2 Ga1 S2 105.42(4) 2_655 3_665 ?
S1 Ga1 S2 113.27(4) . . ?
S2 Ga1 S2 105.42(4) 2_655 . ?
S2 Ga1 S2 105.42(4) 3_665 . ?
Ga2 Ga2 Ga2 59.999(2) 3_665 2_655 ?
Ga2 Ga2 S2 111.1(4) 3_665 2_655 ?
Ga2 Ga2 S2 62.2(5) 2_655 2_655 ?
Ga2 Ga2 S2 60.6(5) 3_665 . ?
Ga2 Ga2 S2 109.7(5) 2_655 . ?
S2 Ga2 S2 111.6(6) 2_655 . ?
Ga2 Ga2 S1 62.3(2) 3_665 . ?
Ga2 Ga2 S1 62.3(2) 2_655 . ?
S2 Ga2 S1 116.1(5) 2_655 . ?
S2 Ga2 S1 114.7(5) . . ?
S2 Ga2 S3 94.9(4) 2_655 5_664 ?
S2 Ga2 S3 103.2(4) . 5_664 ?
S1 Ga2 S3 113.9(5) . 5_664 ?
Ga2 Ga2 La1 111.1(3) 3_665 . ?
Ga2 Ga2 La1 113.6(3) 2_655 . ?
S2 Ga2 La1 63.7(3) 2_655 . ?
S2 Ga2 La1 60.6(3) . . ?
S1 Ga2 La1 173.1(5) . . ?
S3 Ga2 La1 72.8(3) 5_664 . ?
S2 Ga2 La1 124.7(4) 2_655 1_554 ?
S2 Ga2 La1 120.7(4) . 1_554 ?
S1 Ga2 La1 56.2(3) . 1_554 ?
S3 Ga2 La1 58.0(3) 5_664 1_554 ?
La1 Ga2 La1 130.1(3) . 1_554 ?
 
_refine_diff_density_max    0.945
_refine_diff_density_min   -1.176
_refine_diff_density_rms    0.142



