# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_18050401
_database_code_depnum_ccdc_archive 'CCDC 1873352'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_date             2018-05-04
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F3 Rb1 Sn0.5'
_chemical_formula_sum            'F Rb Sn'
_chemical_formula_weight         223.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         RbSnF
_chemical_oxdiff_usercomment     RbSnF
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   6.0323(12)
_cell_length_b                   6.0323(12)
_cell_length_c                   4.7880(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     150.89(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    674
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      41.6100
_cell_measurement_theta_min      3.8780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    24.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1332
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3638
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         56.338
_diffrn_reflns_theta_min         3.900
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5826
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  34.00   1.00    7.50    --    0.00 -99.00-180.00   52
  2  ω     37.00  73.00   1.00    7.50    --    0.00 178.00  90.00   36
  3  ω     87.00 142.00   1.00   16.00    --   70.18 125.00-150.00   55
  4  ω     63.00  92.00   1.00   16.00    --   70.18 -38.00 -60.00   29
  5  ω      5.00  81.00   1.00   16.00    --   70.18 -38.00  90.00   76
  6  ω      2.00  62.00   1.00   16.00    --   70.18 -38.00 -60.00   60
  7  ω     80.00 107.00   1.00   16.00    --   70.18 125.00 120.00   27
  8  ω     59.00 128.00   1.00   16.00    --   70.18  38.00 -60.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1242494000
_diffrn_orient_matrix_UB_12      -0.0834290000
_diffrn_orient_matrix_UB_13      0.0533177000
_diffrn_orient_matrix_UB_21      -0.0512025000
_diffrn_orient_matrix_UB_22      0.0571320000
_diffrn_orient_matrix_UB_23      -0.0890939000
_diffrn_orient_matrix_UB_31      -0.0195605000
_diffrn_orient_matrix_UB_32      -0.0906465000
_diffrn_orient_matrix_UB_33      -0.1055305000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                461
_reflns_number_total             773
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.71
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.935
_refine_diff_density_min         -3.549
_refine_diff_density_rms         0.715
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.014
_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)+(0.0698P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1737
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
Sn01 Sn 1.0000 1.0000 1.0000 0.01137(16) Uani 1 12 d S T P . .
Rb02 Rb 0.3333 0.6667 0.30569(19) 0.01490(19) Uani 1 6 d S T P . .
F003 F 0.6868(7) 0.8434(4) 0.7744(7) 0.0176(6) Uani 1 2 d S T P . .


_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
Sn01 Rb02 3.7778(7) 1_656 ?
Sn01 Rb02 3.7778(7) 7_776 ?
Sn01 Rb02 3.7778(7) 7_666 ?
Sn01 Rb02 3.7778(7) 7_676 ?
Sn01 Rb02 3.7778(7) 1_666 ?
Sn01 Rb02 3.7778(7) 1_556 ?
Sn01 F003 1.961(4) 7_777 ?
Sn01 F003 1.961(4) . ?
Sn01 F003 1.961(4) 9_657 ?
Sn01 F003 1.961(3) 8_567 ?
Sn01 F003 1.961(3) 2_765 ?
Sn01 F003 1.961(4) 3_675 ?
Rb02 F003 3.0423(8) 8_456 ?
Rb02 F003 3.0423(8) 8_566 ?
Rb02 F003 3.0423(7) 7_676 ?
Rb02 F003 3.143(4) 2_664 ?
Rb02 F003 3.0423(7) 7_666 ?
Rb02 F003 3.143(4) 1_554 ?
Rb02 F003 3.0423(8) 9_656 ?
Rb02 F003 2.906(3) 2_665 ?
Rb02 F003 3.143(4) 3_564 ?
Rb02 F003 2.906(3) 3_565 ?
Rb02 F003 3.0423(8) 9_556 ?
Rb02 F003 2.906(3) . ?
F003 Rb02 3.0422(7) 7_676 ?
F003 Rb02 3.143(4) 1_556 ?
F003 Rb02 3.0423(7) 7_666 ?

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
Rb02 Sn01 Rb02 180.0 1_656 7_676 ?
Rb02 Sn01 Rb02 105.953(15) 7_676 7_776 ?
Rb02 Sn01 Rb02 74.047(15) 7_676 1_556 ?
Rb02 Sn01 Rb02 105.953(15) 1_656 1_666 ?
Rb02 Sn01 Rb02 105.952(15) 7_666 7_776 ?
Rb02 Sn01 Rb02 74.047(15) 7_676 1_666 ?
Rb02 Sn01 Rb02 74.047(15) 1_656 7_776 ?
Rb02 Sn01 Rb02 74.048(15) 7_666 1_556 ?
Rb02 Sn01 Rb02 74.048(15) 1_666 7_776 ?
Rb02 Sn01 Rb02 74.047(15) 1_656 7_666 ?
Rb02 Sn01 Rb02 105.953(15) 1_656 1_556 ?
Rb02 Sn01 Rb02 105.953(15) 7_676 7_666 ?
Rb02 Sn01 Rb02 105.952(15) 1_666 1_556 ?
Rb02 Sn01 Rb02 180.0 1_666 7_666 ?
Rb02 Sn01 Rb02 180.0 7_776 1_556 ?
F003 Sn01 Rb02 126.736(12) 2_765 1_666 ?
F003 Sn01 Rb02 53.265(11) 7_777 1_666 ?
F003 Sn01 Rb02 53.264(11) 3_675 7_676 ?
F003 Sn01 Rb02 123.78(11) 9_657 1_666 ?
F003 Sn01 Rb02 123.78(11) . 7_776 ?
F003 Sn01 Rb02 56.22(11) 3_675 1_666 ?
F003 Sn01 Rb02 53.264(12) 9_657 1_556 ?
F003 Sn01 Rb02 126.736(11) . 1_666 ?
F003 Sn01 Rb02 126.736(12) 9_657 7_776 ?
F003 Sn01 Rb02 123.78(11) 8_567 1_656 ?
F003 Sn01 Rb02 123.78(11) 2_765 7_676 ?
F003 Sn01 Rb02 56.22(11) 2_765 1_656 ?
F003 Sn01 Rb02 53.264(12) 8_567 1_556 ?
F003 Sn01 Rb02 126.735(11) 7_777 7_666 ?
F003 Sn01 Rb02 53.264(11) . 7_676 ?
F003 Sn01 Rb02 126.736(12) 8_567 7_666 ?
F003 Sn01 Rb02 53.264(12) 2_765 7_776 ?
F003 Sn01 Rb02 53.264(12) 2_765 7_666 ?
F003 Sn01 Rb02 53.264(12) 3_675 7_776 ?
F003 Sn01 Rb02 53.264(11) 9_657 1_656 ?
F003 Sn01 Rb02 56.22(11) 8_567 7_676 ?
F003 Sn01 Rb02 123.78(11) 3_675 7_666 ?
F003 Sn01 Rb02 126.736(12) 9_657 7_676 ?
F003 Sn01 Rb02 53.264(11) . 7_666 ?
F003 Sn01 Rb02 123.78(11) 7_777 1_556 ?
F003 Sn01 Rb02 126.736(12) 3_675 1_656 ?
F003 Sn01 Rb02 126.736(12) 2_765 1_556 ?
F003 Sn01 Rb02 126.736(11) . 1_656 ?
F003 Sn01 Rb02 126.736(12) 3_675 1_556 ?
F003 Sn01 Rb02 126.736(11) 7_777 7_676 ?
F003 Sn01 Rb02 53.264(11) 7_777 1_656 ?
F003 Sn01 Rb02 56.22(11) 7_777 7_776 ?
F003 Sn01 Rb02 53.264(12) 8_567 1_666 ?
F003 Sn01 Rb02 126.736(12) 8_567 7_776 ?
F003 Sn01 Rb02 56.22(11) 9_657 7_666 ?
F003 Sn01 Rb02 56.22(11) . 1_556 ?
F003 Sn01 F003 87.43(15) 7_777 3_675 ?
F003 Sn01 F003 92.57(15) 3_675 . ?
F003 Sn01 F003 92.57(15) 7_777 9_657 ?
F003 Sn01 F003 87.43(15) 8_567 3_675 ?
F003 Sn01 F003 87.43(15) 7_777 2_765 ?
F003 Sn01 F003 92.57(15) 2_765 3_675 ?
F003 Sn01 F003 87.43(15) 9_657 . ?
F003 Sn01 F003 180.0 9_657 3_675 ?
F003 Sn01 F003 92.57(15) 7_777 8_567 ?
F003 Sn01 F003 180.00(12) 7_777 . ?
F003 Sn01 F003 180.0 8_567 2_765 ?
F003 Sn01 F003 87.43(15) 8_567 . ?
F003 Sn01 F003 87.43(15) 2_765 9_657 ?
F003 Sn01 F003 92.57(15) 2_765 . ?
F003 Sn01 F003 92.57(15) 8_567 9_657 ?
F003 Rb02 F003 144.25(5) . 3_564 ?
F003 Rb02 F003 61.16(10) 3_564 1_554 ?
F003 Rb02 F003 85.31(7) 8_566 2_664 ?
F003 Rb02 F003 113.09(4) 7_676 3_564 ?
F003 Rb02 F003 104.58(11) 2_665 2_664 ?
F003 Rb02 F003 61.16(10) 2_664 3_564 ?
F003 Rb02 F003 113.09(4) 9_656 2_664 ?
F003 Rb02 F003 129.19(4) . 8_456 ?
F003 Rb02 F003 63.42(14) 7_666 9_656 ?
F003 Rb02 F003 63.42(14) 9_556 8_456 ?
F003 Rb02 F003 144.25(5) 3_565 2_664 ?
F003 Rb02 F003 144.25(5) 3_565 1_554 ?
F003 Rb02 F003 113.09(4) 7_666 2_664 ?
F003 Rb02 F003 51.93(11) 8_566 1_554 ?
F003 Rb02 F003 96.85(6) 3_565 9_656 ?
F003 Rb02 F003 85.31(7) 9_556 3_564 ?
F003 Rb02 F003 66.76(12) 2_665 . ?
F003 Rb02 F003 51.93(11) 8_456 3_564 ?
F003 Rb02 F003 66.76(12) 2_665 3_565 ?
F003 Rb02 F003 104.58(11) . 1_554 ?
F003 Rb02 F003 66.76(12) . 3_565 ?
F003 Rb02 F003 62.67(12) 3_565 8_456 ?
F003 Rb02 F003 62.67(12) 2_665 9_556 ?
F003 Rb02 F003 164.97(13) 8_566 8_456 ?
F003 Rb02 F003 96.85(6) 3_565 9_556 ?
F003 Rb02 F003 55.53(14) 7_666 8_456 ?
F003 Rb02 F003 96.85(6) 2_665 8_566 ?
F003 Rb02 F003 85.31(7) 7_666 1_554 ?
F003 Rb02 F003 62.67(12) . 8_566 ?
F003 Rb02 F003 51.93(11) 9_656 1_554 ?
F003 Rb02 F003 129.19(4) 3_565 8_566 ?
F003 Rb02 F003 118.43(3) 7_676 9_656 ?
F003 Rb02 F003 118.43(3) 9_556 8_566 ?
F003 Rb02 F003 118.43(3) 8_456 9_656 ?
F003 Rb02 F003 62.67(12) 2_665 7_676 ?
F003 Rb02 F003 144.25(5) . 2_664 ?
F003 Rb02 F003 96.85(6) . 7_676 ?
F003 Rb02 F003 51.93(11) 9_556 2_664 ?
F003 Rb02 F003 129.19(4) 3_565 7_676 ?
F003 Rb02 F003 51.93(11) 7_676 2_664 ?
F003 Rb02 F003 55.53(14) 9_556 7_676 ?
F003 Rb02 F003 85.31(7) 8_456 2_664 ?
F003 Rb02 F003 63.42(14) 8_566 7_676 ?
F003 Rb02 F003 144.25(5) 2_665 3_564 ?
F003 Rb02 F003 129.19(4) 2_665 7_666 ?
F003 Rb02 F003 104.58(11) 3_565 3_564 ?
F003 Rb02 F003 96.85(6) . 7_666 ?
F003 Rb02 F003 113.09(4) 8_566 3_564 ?
F003 Rb02 F003 62.67(12) 3_565 7_666 ?
F003 Rb02 F003 51.93(11) 7_666 3_564 ?
F003 Rb02 F003 118.43(3) 9_556 7_666 ?
F003 Rb02 F003 85.31(7) 9_656 3_564 ?
F003 Rb02 F003 118.43(3) 8_566 7_666 ?
F003 Rb02 F003 144.25(5) 2_665 1_554 ?
F003 Rb02 F003 164.97(13) 7_676 7_666 ?
F003 Rb02 F003 96.85(6) 2_665 8_456 ?
F003 Rb02 F003 113.09(4) 9_556 1_554 ?
F003 Rb02 F003 118.43(3) 7_676 8_456 ?
F003 Rb02 F003 85.31(7) 7_676 1_554 ?
F003 Rb02 F003 129.19(4) 2_665 9_656 ?
F003 Rb02 F003 113.09(4) 8_456 1_554 ?
F003 Rb02 F003 62.67(12) . 9_656 ?
F003 Rb02 F003 61.16(10) 2_664 1_554 ?
F003 Rb02 F003 164.97(13) 9_556 9_656 ?
F003 Rb02 F003 55.53(14) 8_566 9_656 ?
F003 Rb02 F003 129.19(4) . 9_556 ?
Sn01 F003 Rb02 162.87(18) . . ?
Sn01 F003 Rb02 95.64(7) . 7_666 ?
Sn01 F003 Rb02 95.64(7) . 7_676 ?
Sn01 F003 Rb02 92.55(12) . 1_556 ?
Rb02 F003 Rb02 94.69(7) 7_676 1_556 ?
Rb02 F003 Rb02 164.98(13) 7_676 7_666 ?
Rb02 F003 Rb02 104.58(11) . 1_556 ?
Rb02 F003 Rb02 83.15(6) . 7_676 ?
Rb02 F003 Rb02 94.69(7) 7_666 1_556 ?
Rb02 F003 Rb02 83.15(6) . 7_666 ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2018-05-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.527
_oxdiff_exptl_absorpt_empirical_full_min 0.409
