# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_jxq-6
_database_code_depnum_ccdc_archive 'CCDC 1952315'
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Cl3 F6 In1'
_chemical_formula_weight         747.16

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/m

loop_
_symmetry_equiv_pos_as_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'
'-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                   10.1310(4)
_cell_length_b                   10.1310(4)
_cell_length_c                   5.9315(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     527.23(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    507
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      29.65

_exptl_crystal_description       stabilization
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    14.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2576
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.02
_diffrn_reflns_theta_max         29.65
_reflns_number_total             517
_reflns_number_gt                500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0165P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0604(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         517
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0419
_refine_ls_wR_factor_gt          0.0413
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_restrained_S_all      1.249
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.70173(3) 0.61384(3) 0.2500 0.01047(14) Uani 1 2 d S . .
In2 In 0.3333 0.6667 0.2500 0.00923(16) Uani 1 6 d S . .
Cl3 Cl 1.06124(13) 0.79062(14) 0.2500 0.0193(3) Uani 1 2 d S . .
F1 F 0.3685(2) 0.8374(2) 0.0190(3) 0.0147(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.01061(17) 0.01039(17) 0.01066(18) 0.000 0.000 0.00543(11)
In2 0.00981(19) 0.00981(19) 0.0081(3) 0.000 0.000 0.00490(10)
Cl3 0.0130(5) 0.0239(6) 0.0133(5) 0.000 0.000 0.0036(5)
F1 0.0166(9) 0.0132(9) 0.0155(9) 0.0039(7) 0.0033(7) 0.0084(8)

_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
Ba1 F1 2.7233(18) 9_655 ?
Ba1 F1 2.7233(18) 6_655 ?
Ba1 F1 2.8100(19) 3_565 ?
Ba1 F1 2.8100(19) 12_566 ?
Ba1 F1 2.9342(18) 5 ?
Ba1 F1 2.9342(18) 8 ?
Ba1 Cl3 3.1500(5) 8_566 ?
Ba1 Cl3 3.1500(5) 8_565 ?
Ba1 Cl3 3.1544(11) . ?
Ba1 Cl3 3.1610(12) 3_675 ?
Ba1 In2 3.9986(2) 7_665 ?
Ba1 In2 3.9986(2) 7_666 ?
In2 F1 2.0926(18) 10_556 ?
In2 F1 2.0926(18) 2_665 ?
In2 F1 2.0926(18) . ?
In2 F1 2.0926(18) 11_666 ?
In2 F1 2.0926(18) 12_566 ?
In2 F1 2.0926(18) 3_565 ?
In2 Ba1 3.9986(2) 9 ?
In2 Ba1 3.9986(2) 8_566 ?
In2 Ba1 3.9986(2) 9_556 ?
In2 Ba1 3.9986(2) 8_565 ?
In2 Ba1 3.9986(2) 7_665 ?
In2 Ba1 3.9986(2) 7_666 ?
Cl3 Ba1 3.1500(4) 9_655 ?
Cl3 Ba1 3.1500(4) 9_656 ?
Cl3 Ba1 3.1610(12) 2_765 ?
F1 Ba1 2.7233(17) 8_565 ?
F1 Ba1 2.8100(19) 2_665 ?
F1 Ba1 2.9342(18) 9 ?

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
F1 Ba1 F1 71.74(7) 9_655 6_655 ?
F1 Ba1 F1 66.58(6) 9_655 3_565 ?
F1 Ba1 F1 100.02(4) 6_655 3_565 ?
F1 Ba1 F1 100.02(4) 9_655 12_566 ?
F1 Ba1 F1 66.58(6) 6_655 12_566 ?
F1 Ba1 F1 58.36(7) 3_565 12_566 ?
F1 Ba1 F1 95.98(7) 9_655 5 ?
F1 Ba1 F1 57.78(7) 6_655 5 ?
F1 Ba1 F1 156.24(6) 3_565 5 ?
F1 Ba1 F1 112.637(5) 12_566 5 ?
F1 Ba1 F1 57.78(7) 9_655 8 ?
F1 Ba1 F1 95.98(7) 6_655 8 ?
F1 Ba1 F1 112.637(5) 3_565 8 ?
F1 Ba1 F1 156.24(6) 12_566 8 ?
F1 Ba1 F1 65.89(7) 5 8 ?
F1 Ba1 Cl3 145.48(4) 9_655 8_566 ?
F1 Ba1 Cl3 73.77(4) 6_655 8_566 ?
F1 Ba1 Cl3 121.90(4) 3_565 8_566 ?
F1 Ba1 Cl3 67.07(4) 12_566 8_566 ?
F1 Ba1 Cl3 63.61(4) 5 8_566 ?
F1 Ba1 Cl3 125.42(4) 8 8_566 ?
F1 Ba1 Cl3 73.77(4) 9_655 8_565 ?
F1 Ba1 Cl3 145.48(4) 6_655 8_565 ?
F1 Ba1 Cl3 67.07(4) 3_565 8_565 ?
F1 Ba1 Cl3 121.90(4) 12_566 8_565 ?
F1 Ba1 Cl3 125.42(4) 5 8_565 ?
F1 Ba1 Cl3 63.61(4) 8 8_565 ?
Cl3 Ba1 Cl3 140.61(4) 8_566 8_565 ?
F1 Ba1 Cl3 122.95(4) 9_655 . ?
F1 Ba1 Cl3 122.95(4) 6_655 . ?
F1 Ba1 Cl3 137.02(4) 3_565 . ?
F1 Ba1 Cl3 137.02(4) 12_566 . ?
F1 Ba1 Cl3 65.63(4) 5 . ?
F1 Ba1 Cl3 65.63(4) 8 . ?
Cl3 Ba1 Cl3 75.80(3) 8_566 . ?
Cl3 Ba1 Cl3 75.80(3) 8_565 . ?
F1 Ba1 Cl3 129.48(4) 9_655 3_675 ?
F1 Ba1 Cl3 129.48(4) 6_655 3_675 ?
F1 Ba1 Cl3 64.77(4) 3_565 3_675 ?
F1 Ba1 Cl3 64.77(4) 12_566 3_675 ?
F1 Ba1 Cl3 134.54(4) 5 3_675 ?
F1 Ba1 Cl3 134.54(4) 8 3_675 ?
Cl3 Ba1 Cl3 75.70(3) 8_566 3_675 ?
Cl3 Ba1 Cl3 75.70(3) 8_565 3_675 ?
Cl3 Ba1 Cl3 86.15(4) . 3_675 ?
F1 Ba1 In2 29.12(4) 9_655 7_665 ?
F1 Ba1 In2 89.75(4) 6_655 7_665 ?
F1 Ba1 In2 84.52(3) 3_565 7_665 ?
F1 Ba1 In2 128.89(4) 12_566 7_665 ?
F1 Ba1 In2 86.85(3) 5 7_665 ?
F1 Ba1 In2 30.50(3) 8 7_665 ?
Cl3 Ba1 In2 150.42(2) 8_566 7_665 ?
Cl3 Ba1 In2 58.20(2) 8_565 7_665 ?
Cl3 Ba1 In2 94.046(16) . 7_665 ?
Cl3 Ba1 In2 132.085(3) 3_675 7_665 ?
F1 Ba1 In2 89.75(4) 9_655 7_666 ?
F1 Ba1 In2 29.12(4) 6_655 7_666 ?
F1 Ba1 In2 128.89(4) 3_565 7_666 ?
F1 Ba1 In2 84.52(3) 12_566 7_666 ?
F1 Ba1 In2 30.50(3) 5 7_666 ?
F1 Ba1 In2 86.85(3) 8 7_666 ?
Cl3 Ba1 In2 58.20(2) 8_566 7_666 ?
Cl3 Ba1 In2 150.42(2) 8_565 7_666 ?
Cl3 Ba1 In2 94.046(16) . 7_666 ?
Cl3 Ba1 In2 132.085(3) 3_675 7_666 ?
In2 Ba1 In2 95.754(6) 7_665 7_666 ?
F1 In2 F1 135.59(3) 10_556 2_665 ?
F1 In2 F1 81.80(10) 10_556 . ?
F1 In2 F1 81.78(7) 2_665 . ?
F1 In2 F1 81.78(7) 10_556 11_666 ?
F1 In2 F1 81.80(10) 2_665 11_666 ?
F1 In2 F1 135.59(3) . 11_666 ?
F1 In2 F1 81.78(7) 10_556 12_566 ?
F1 In2 F1 135.59(3) 2_665 12_566 ?
F1 In2 F1 135.59(4) . 12_566 ?
F1 In2 F1 81.78(7) 11_666 12_566 ?
F1 In2 F1 135.59(4) 10_556 3_565 ?
F1 In2 F1 81.78(7) 2_665 3_565 ?
F1 In2 F1 81.78(7) . 3_565 ?
F1 In2 F1 135.59(3) 11_666 3_565 ?
F1 In2 F1 81.80(10) 12_566 3_565 ?
F1 In2 Ba1 105.58(5) 10_556 9 ?
F1 In2 Ba1 39.29(5) 2_665 9 ?
F1 In2 Ba1 45.36(5) . 9 ?
F1 In2 Ba1 101.38(5) 11_666 9 ?
F1 In2 Ba1 172.27(5) 12_566 9 ?
F1 In2 Ba1 91.13(5) 3_565 9 ?
F1 In2 Ba1 39.29(5) 10_556 8_566 ?
F1 In2 Ba1 172.27(5) 2_665 8_566 ?
F1 In2 Ba1 101.38(5) . 8_566 ?
F1 In2 Ba1 91.13(5) 11_666 8_566 ?
F1 In2 Ba1 45.36(5) 12_566 8_566 ?
F1 In2 Ba1 105.58(5) 3_565 8_566 ?
Ba1 In2 Ba1 140.811(2) 9 8_566 ?
F1 In2 Ba1 45.36(5) 10_556 9_556 ?
F1 In2 Ba1 101.38(5) 2_665 9_556 ?
F1 In2 Ba1 105.58(5) . 9_556 ?
F1 In2 Ba1 39.29(5) 11_666 9_556 ?
F1 In2 Ba1 91.13(5) 12_566 9_556 ?
F1 In2 Ba1 172.27(5) 3_565 9_556 ?
Ba1 In2 Ba1 95.754(6) 9 9_556 ?
Ba1 In2 Ba1 71.023(5) 8_566 9_556 ?
F1 In2 Ba1 101.38(5) 10_556 8_565 ?
F1 In2 Ba1 91.13(5) 2_665 8_565 ?
F1 In2 Ba1 39.29(5) . 8_565 ?
F1 In2 Ba1 172.27(5) 11_666 8_565 ?
F1 In2 Ba1 105.58(5) 12_566 8_565 ?
F1 In2 Ba1 45.36(5) 3_565 8_565 ?
Ba1 In2 Ba1 71.023(5) 9 8_565 ?
Ba1 In2 Ba1 95.754(6) 8_566 8_565 ?
Ba1 In2 Ba1 140.811(2) 9_556 8_565 ?
F1 In2 Ba1 172.27(5) 10_556 7_665 ?
F1 In2 Ba1 45.36(5) 2_665 7_665 ?
F1 In2 Ba1 91.13(5) . 7_665 ?
F1 In2 Ba1 105.58(5) 11_666 7_665 ?
F1 In2 Ba1 101.38(5) 12_566 7_665 ?
F1 In2 Ba1 39.29(5) 3_565 7_665 ?
Ba1 In2 Ba1 71.023(5) 9 7_665 ?
Ba1 In2 Ba1 140.811(3) 8_566 7_665 ?
Ba1 In2 Ba1 140.811(3) 9_556 7_665 ?
Ba1 In2 Ba1 71.023(5) 8_565 7_665 ?
F1 In2 Ba1 91.13(5) 10_556 7_666 ?
F1 In2 Ba1 105.58(5) 2_665 7_666 ?
F1 In2 Ba1 172.27(5) . 7_666 ?
F1 In2 Ba1 45.36(5) 11_666 7_666 ?
F1 In2 Ba1 39.29(5) 12_566 7_666 ?
F1 In2 Ba1 101.38(5) 3_565 7_666 ?
Ba1 In2 Ba1 140.811(2) 9 7_666 ?
Ba1 In2 Ba1 71.023(5) 8_566 7_666 ?
Ba1 In2 Ba1 71.023(5) 9_556 7_666 ?
Ba1 In2 Ba1 140.811(2) 8_565 7_666 ?
Ba1 In2 Ba1 95.754(6) 7_665 7_666 ?
Ba1 Cl3 Ba1 140.61(4) 9_655 9_656 ?
Ba1 Cl3 Ba1 94.44(2) 9_655 . ?
Ba1 Cl3 Ba1 94.44(2) 9_656 . ?
Ba1 Cl3 Ba1 94.31(2) 9_655 2_765 ?
Ba1 Cl3 Ba1 94.31(2) 9_656 2_765 ?
Ba1 Cl3 Ba1 153.85(4) . 2_765 ?
In2 F1 Ba1 111.59(8) . 8_565 ?
In2 F1 Ba1 109.57(7) . 2_665 ?
Ba1 F1 Ba1 113.42(6) 8_565 2_665 ?
In2 F1 Ba1 104.14(7) . 9 ?
Ba1 F1 Ba1 110.33(6) 8_565 9 ?
Ba1 F1 Ba1 107.30(6) 2_665 9 ?

_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_theta_full        29.65
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.296
