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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SmAl2Br8
_database_code_depnum_ccdc_archive 'CCDC 2084707'
loop_
_audit_author_name
_audit_author_address
'Thomas Schaefer'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

# End Submission Details

_audit_creation_date             2021-05-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al2 Br8 Sm'
_chemical_formula_sum            'Al2 Br8 Sm'
_chemical_formula_weight         843.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.0436(14)
_cell_length_b                   11.9590(14)
_cell_length_c                   20.842(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3001.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5042
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   0.073
_shelx_estimated_absorpt_T_min   0.057
_exptl_absorpt_coefficient_mu    25.279
_exptl_absorpt_correction_T_max  0.0326
_exptl_absorpt_correction_T_min  0.0068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1310 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.2086.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 -2.00 0.1220
-1.00 2.00 2.00 0.1090
-1.00 3.00 -3.00 0.1160
1.00 -1.00 -1.00 0.1050
2.00 -3.00 3.00 0.0710
-3.00 3.00 1.00 0.1330
3.00 -2.00 -3.00 0.1030
1.00 -1.00 1.00 0.0760
1.00 -1.00 2.00 0.0750
3.00 -2.00 -1.00 0.0970
2.00 -1.00 -1.00 0.0950
3.00 -2.00 2.00 0.0840
1.00 -1.00 3.00 0.0850
-1.00 0.00 3.00 0.1120
-3.00 1.00 3.00 0.1280
-3.00 1.00 1.00 0.1370
2.00 -1.00 2.00 0.0790
1.00 0.00 -2.00 0.0960
-1.00 0.00 2.00 0.1090
-3.00 1.00 -3.00 0.1460
-1.00 0.00 0.00 0.1240
-3.00 0.00 -2.00 0.1340
1.00 0.00 2.00 0.0670
-1.00 0.00 -2.00 0.1210
-2.00 -1.00 3.00 0.1210
-3.00 -1.00 0.00 0.1290
2.00 1.00 -3.00 0.0950
3.00 1.00 0.00 0.0830
1.00 0.00 3.00 0.0670
-3.00 -1.00 -2.00 0.1320
3.00 1.00 2.00 0.0630
-2.00 -2.00 3.00 0.1240
3.00 3.00 -1.00 0.0750
3.00 3.00 2.00 0.0560
-3.00 -3.00 -1.00 0.1220
1.00 1.00 3.00 0.0480
-1.00 -1.00 -3.00 0.1430
1.00 2.00 -2.00 0.0990
-1.00 -2.00 3.00 0.1240

_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.218
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46871
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.653
_diffrn_reflns_theta_min         2.585
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3372
_reflns_number_total             4633
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.028
_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)+(0.0232P)²+5.2531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0727
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.50810(2) 0.77084(2) 0.37528(2) 0.01858(7) Uani 1 1 d . . . . .
Br8 Br 0.88715(5) 0.58184(5) 0.51716(3) 0.02322(13) Uani 1 1 d . . . . .
Br2 Br 0.67502(5) 0.41207(5) 0.20228(3) 0.02595(14) Uani 1 1 d . . . . .
Br7 Br 0.78005(5) 0.84138(5) 0.58291(3) 0.02520(14) Uani 1 1 d . . . . .
Br3 Br 0.39533(5) 0.50870(5) 0.17046(3) 0.02479(14) Uani 1 1 d . . . . .
Br5 Br 0.57338(5) 0.64376(6) 0.50619(3) 0.02621(14) Uani 1 1 d . . . . .
Br6 Br 0.76606(5) 0.79320(6) 0.40249(3) 0.02773(15) Uani 1 1 d . . . . .
Br1 Br 0.50617(6) 0.51015(5) 0.34281(3) 0.02769(14) Uani 1 1 d . . . . .
Br4 Br 0.59546(6) 0.72461(5) 0.23274(3) 0.02910(15) Uani 1 1 d . . . . .
Al2 Al 0.75093(15) 0.71362(15) 0.50242(9) 0.0198(4) Uani 1 1 d . . . . .
Al1 Al 0.54504(16) 0.53938(15) 0.23629(9) 0.0202(4) Uani 1 1 d . . . . .


_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
Sm1 Br8 3.2019(7) 4_466 ?
Sm1 Br2 3.2139(7) 3_655 ?
Sm1 Br7 3.1786(7) 4_466 ?
Sm1 Br3 3.2176(7) 3_655 ?
Sm1 Br5 3.2206(7) . ?
Sm1 Br6 3.1694(8) . ?
Sm1 Br1 3.1902(8) . ?
Sm1 Br4 3.1997(8) . ?
Br8 Al2 2.2955(19) . ?
Br2 Al1 2.296(2) . ?
Br7 Al2 2.2962(19) . ?
Br3 Al1 2.295(2) . ?
Br5 Al2 2.297(2) . ?
Br6 Al2 2.2972(19) . ?
Br1 Al1 2.296(2) . ?
Br4 Al1 2.2981(19) . ?

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
Br8 Sm1 Br2 75.568(19) 4_466 3_655 ?
Br8 Sm1 Br3 83.425(19) 4_466 3_655 ?
Br8 Sm1 Br5 77.15(2) 4_466 . ?
Br2 Sm1 Br3 68.555(18) 3_655 3_655 ?
Br2 Sm1 Br5 147.308(19) 3_655 . ?
Br7 Sm1 Br8 69.344(18) 4_466 4_466 ?
Br7 Sm1 Br2 76.516(19) 4_466 3_655 ?
Br7 Sm1 Br3 140.066(19) 4_466 3_655 ?
Br7 Sm1 Br5 77.258(19) 4_466 . ?
Br7 Sm1 Br1 68.854(18) 4_466 . ?
Br7 Sm1 Br4 117.754(19) 4_466 . ?
Br3 Sm1 Br5 125.451(19) 3_655 . ?
Br6 Sm1 Br8 105.92(2) . 4_466 ?
Br6 Sm1 Br2 135.91(2) . 3_655 ?
Br6 Sm1 Br7 146.47(2) . 4_466 ?
Br6 Sm1 Br3 67.921(18) . 3_655 ?
Br6 Sm1 Br5 69.450(17) . . ?
Br6 Sm1 Br1 97.33(2) . . ?
Br6 Sm1 Br4 81.86(2) . . ?
Br1 Sm1 Br8 133.071(19) . 4_466 ?
Br1 Sm1 Br2 113.69(2) . 3_655 ?
Br1 Sm1 Br3 143.48(2) . 3_655 ?
Br1 Sm1 Br5 73.761(19) . . ?
Br1 Sm1 Br4 68.691(17) . . ?
Br4 Sm1 Br8 153.48(2) . 4_466 ?
Br4 Sm1 Br2 81.34(2) . 3_655 ?
Br4 Sm1 Br3 76.041(18) . 3_655 ?
Br4 Sm1 Br5 128.67(2) . . ?
Al2 Br8 Sm1 92.36(5) . 4_566 ?
Al1 Br2 Sm1 92.06(5) . 3_645 ?
Al2 Br7 Sm1 92.94(5) . 4_566 ?
Al1 Br3 Sm1 91.98(5) . 3_645 ?
Al2 Br5 Sm1 91.52(5) . . ?
Al2 Br6 Sm1 92.84(5) . . ?
Al1 Br1 Sm1 93.15(5) . . ?
Al1 Br4 Sm1 92.85(5) . . ?
Br8 Al2 Br7 104.47(7) . . ?
Br8 Al2 Br5 114.27(8) . . ?
Br8 Al2 Br6 110.43(8) . . ?
Br7 Al2 Br5 111.05(8) . . ?
Br7 Al2 Br6 112.00(8) . . ?
Br5 Al2 Br6 104.81(7) . . ?
Br2 Al1 Br4 116.69(9) . . ?
Br3 Al1 Br2 104.18(7) . . ?
Br3 Al1 Br1 113.17(8) . . ?
Br3 Al1 Br4 110.02(8) . . ?
Br1 Al1 Br2 109.68(8) . . ?
Br1 Al1 Br4 103.40(7) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
