# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_gong
_database_code_depnum_ccdc_archive 'CCDC 1916902'
loop_
_audit_author_name
_audit_author_address
'Pifu Gong'
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;
_audit_creation_date             2019-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.67(Ba4.5 Ga3 I18 O54)'
_chemical_formula_sum            'Ba0.50 Ga0.33 I2 O6'
_chemical_formula_weight         441.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   11.2465(3)
_cell_length_b                   11.2465(3)
_cell_length_c                   11.2217(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1229.20(9)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.6410
_cell_measurement_theta_min      3.5980
_shelx_estimated_absorpt_T_max   0.287
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    16.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1731
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6069
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.669
_diffrn_reflns_theta_min         3.623
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.943
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                712
_reflns_number_total             738
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -5.087
_refine_diff_density_rms         0.453
_refine_ls_extinction_coef       0.00061(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.083
_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)+(0.0294P)²+189.3792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Ba1(0.25)
;
_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
I1 I 0.07751(5) 0.35404(6) 0.55823(5) 0.0096(2) Uani 1 1 d . . . . .
Ga1 Ga 0.3333 0.6667 0.6667 0.0102(5) Uani 1 6 d S T P . .
Ba1 Ba 0.0000 0.0000 0.65549(16) 0.0284(4) Uani 0.75 3 d S T P . .
O1 O 0.2523(7) 0.5052(7) 0.5606(7) 0.0195(14) Uani 1 1 d . . . . .
O2 O 0.0957(7) 0.2747(8) 0.6928(6) 0.0189(14) Uani 1 1 d . . . . .
O3 O 0.1187(7) 0.2650(7) 0.4481(6) 0.0174(13) 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
I1 0.0103(3) 0.0116(3) 0.0081(3) -0.00031(17) 0.00040(17) 0.0064(2)
Ga1 0.0109(7) 0.0109(7) 0.0087(10) 0.000 0.000 0.0054(3)
Ba1 0.0250(5) 0.0250(5) 0.0352(9) 0.000 0.000 0.0125(2)
O1 0.015(3) 0.013(3) 0.022(4) -0.005(3) 0.005(3) 0.001(3)
O2 0.019(3) 0.028(4) 0.011(3) 0.003(3) -0.003(2) 0.013(3)
O3 0.017(3) 0.018(3) 0.021(3) -0.005(3) 0.002(3) 0.010(3)

_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
I1 Ba1 3.7861(7) . ?
I1 O1 1.848(7) . ?
I1 O2 1.817(7) . ?
I1 O3 1.791(7) . ?
Ga1 Ba1 3.8661(18) 7_554 ?
Ga1 Ba1 3.8660(18) 16_556 ?
Ga1 O1 1.972(7) 2_665 ?
Ga1 O1 1.972(7) . ?
Ga1 O1 1.972(7) 15_556 ?
Ga1 O1 1.972(7) 3_565 ?
Ga1 O1 1.972(7) 13_566 ?
Ga1 O1 1.972(7) 14_456 ?
Ba1 I1 3.7861(7) 2 ?
Ba1 Ba1 3.490(4) 10_556 ?
Ba1 O1 3.104(8) 4_445 ?
Ba1 O1 3.104(8) 6_455 ?
Ba1 O1 3.104(8) 5 ?
Ba1 O2 2.748(8) 3 ?
Ba1 O2 2.748(8) 2 ?
Ba1 O2 2.748(8) . ?
Ba1 O3 2.835(7) 11_556 ?
Ba1 O3 2.835(7) 12_556 ?
Ba1 O3 2.835(7) 10_556 ?
O1 Ba1 3.104(8) 7_554 ?
O3 Ba1 2.835(7) 10_556 ?

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
O1 I1 Ba1 122.9(2) . . ?
O2 I1 Ba1 42.9(2) . . ?
O2 I1 O1 96.3(3) . . ?
O3 I1 Ba1 66.4(2) . . ?
O3 I1 O1 94.1(3) . . ?
O3 I1 O2 100.1(3) . . ?
Ba1 Ga1 Ba1 180.0 16_556 7_554 ?
O1 Ga1 Ba1 52.9(2) 13_566 16_556 ?
O1 Ga1 Ba1 127.1(2) 15_556 7_554 ?
O1 Ga1 Ba1 127.1(2) 14_456 7_554 ?
O1 Ga1 Ba1 52.9(2) . 7_554 ?
O1 Ga1 Ba1 127.1(2) 13_566 7_554 ?
O1 Ga1 Ba1 127.1(2) 2_665 16_556 ?
O1 Ga1 Ba1 52.9(2) 2_665 7_554 ?
O1 Ga1 Ba1 52.9(2) 15_556 16_556 ?
O1 Ga1 Ba1 127.1(2) 3_565 16_556 ?
O1 Ga1 Ba1 52.9(2) 3_565 7_554 ?
O1 Ga1 Ba1 52.9(2) 14_456 16_556 ?
O1 Ga1 Ba1 127.1(2) . 16_556 ?
O1 Ga1 O1 87.4(3) 2_665 . ?
O1 Ga1 O1 180.0 3_565 15_556 ?
O1 Ga1 O1 180.0 13_566 . ?
O1 Ga1 O1 92.7(3) 15_556 . ?
O1 Ga1 O1 87.4(3) 14_456 15_556 ?
O1 Ga1 O1 92.6(3) 3_565 13_566 ?
O1 Ga1 O1 180.0 14_456 2_665 ?
O1 Ga1 O1 92.6(3) 3_565 14_456 ?
O1 Ga1 O1 87.4(3) 13_566 15_556 ?
O1 Ga1 O1 87.3(3) 13_566 14_456 ?
O1 Ga1 O1 92.6(3) 2_665 15_556 ?
O1 Ga1 O1 87.4(3) 3_565 2_665 ?
O1 Ga1 O1 92.6(3) 14_456 . ?
O1 Ga1 O1 92.6(3) 13_566 2_665 ?
O1 Ga1 O1 87.4(3) 3_565 . ?
I1 Ba1 I1 112.05(2) . 2 ?
Ba1 Ba1 I1 73.25(3) 10_556 2 ?
Ba1 Ba1 I1 73.25(3) 10_556 . ?
O1 Ba1 I1 135.20(14) 4_445 . ?
O1 Ba1 I1 83.54(13) 6_455 . ?
O1 Ba1 I1 98.54(14) 6_455 2 ?
O1 Ba1 I1 135.20(14) 5 2 ?
O1 Ba1 I1 83.54(13) 4_445 2 ?
O1 Ba1 I1 98.54(14) 5 . ?
O1 Ba1 Ba1 149.57(13) 5 10_556 ?
O1 Ba1 Ba1 149.57(13) 6_455 10_556 ?
O1 Ba1 Ba1 149.57(13) 4_445 10_556 ?
O1 Ba1 O1 52.0(2) 5 6_455 ?
O1 Ba1 O1 52.0(2) 5 4_445 ?
O1 Ba1 O1 52.0(2) 4_445 6_455 ?
O2 Ba1 I1 26.74(14) . . ?
O2 Ba1 I1 128.85(15) . 2 ?
O2 Ba1 I1 113.43(15) 3 2 ?
O2 Ba1 I1 113.43(15) 2 . ?
O2 Ba1 I1 26.74(14) 2 2 ?
O2 Ba1 I1 128.85(15) 3 . ?
O2 Ba1 Ba1 98.77(14) . 10_556 ?
O2 Ba1 Ba1 98.77(14) 2 10_556 ?
O2 Ba1 Ba1 98.77(14) 3 10_556 ?
O2 Ba1 O1 63.0(2) . 6_455 ?
O2 Ba1 O1 111.2(2) 2 5 ?
O2 Ba1 O1 111.2(2) 3 6_455 ?
O2 Ba1 O1 72.4(2) 2 6_455 ?
O2 Ba1 O1 63.0(2) 3 5 ?
O2 Ba1 O1 72.4(2) 3 4_445 ?
O2 Ba1 O1 111.2(2) . 4_445 ?
O2 Ba1 O1 72.4(2) . 5 ?
O2 Ba1 O1 63.0(2) 2 4_445 ?
O2 Ba1 O2 117.72(7) 3 . ?
O2 Ba1 O2 117.72(7) 3 2 ?
O2 Ba1 O2 117.72(7) . 2 ?
O2 Ba1 O3 72.7(2) 2 12_556 ?
O2 Ba1 O3 61.7(2) 2 10_556 ?
O2 Ba1 O3 61.7(2) . 12_556 ?
O2 Ba1 O3 72.7(2) . 11_556 ?
O2 Ba1 O3 61.7(2) 3 11_556 ?
O2 Ba1 O3 163.4(2) 2 11_556 ?
O2 Ba1 O3 163.4(2) 3 12_556 ?
O2 Ba1 O3 72.7(2) 3 10_556 ?
O2 Ba1 O3 163.4(2) . 10_556 ?
O3 Ba1 I1 43.05(14) 12_556 . ?
O3 Ba1 I1 136.66(16) 11_556 2 ?
O3 Ba1 I1 69.45(14) 12_556 2 ?
O3 Ba1 I1 43.05(14) 10_556 2 ?
O3 Ba1 I1 69.45(14) 11_556 . ?
O3 Ba1 I1 136.66(16) 10_556 . ?
O3 Ba1 Ba1 65.80(15) 10_556 10_556 ?
O3 Ba1 Ba1 65.80(15) 11_556 10_556 ?
O3 Ba1 Ba1 65.80(15) 12_556 10_556 ?
O3 Ba1 O1 127.5(2) 11_556 4_445 ?
O3 Ba1 O1 127.5(2) 12_556 5 ?
O3 Ba1 O1 83.8(2) 10_556 4_445 ?
O3 Ba1 O1 124.0(2) 11_556 6_455 ?
O3 Ba1 O1 127.5(2) 10_556 6_455 ?
O3 Ba1 O1 83.8(2) 12_556 6_455 ?
O3 Ba1 O1 83.8(2) 11_556 5 ?
O3 Ba1 O1 124.0(2) 12_556 4_445 ?
O3 Ba1 O1 124.0(2) 10_556 5 ?
O3 Ba1 O3 104.36(18) 10_556 12_556 ?
O3 Ba1 O3 104.36(18) 10_556 11_556 ?
O3 Ba1 O3 104.36(18) 11_556 12_556 ?
I1 O1 Ga1 130.2(4) . . ?
I1 O1 Ba1 113.1(3) . 7_554 ?
Ga1 O1 Ba1 96.7(3) . 7_554 ?
I1 O2 Ba1 110.4(3) . . ?
I1 O3 Ba1 138.9(3) . 10_556 ?

_shelx_res_file                  
;
    gong.res created by SHELXL-2014/7

TITL gong_a.res in R-3
REM Old TITL gong in R-3
REM SHELXT solution in R-3: R1 0.040, Rweak 0.003, Alpha 0.012
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: O6 Ga I2
CELL 0.71073 11.2465 11.2465 11.2217 90 90 120
ZERR 1.49994 0.0003 0.0003 0.0006 0 0 0
LATT 3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC Ba Ga I O
UNIT 4.5 3 18 54

L.S. 5
PLAN  20
SIZE 0.1 0.1 0.1
TEMP 24.85
list 4
fmap 2
acta
OMIT -3 3 3
OMIT 0 0 3
OMIT -1 2 3
REM <olex2.extras>
REM <HklSrc "%.\\gong.hkl">
REM </olex2.extras>

WGHT    0.029400  189.379211
EXTI    0.000613
FVAR       0.13058
I1    3    0.077511    0.354045    0.558230    11.00000    0.01027    0.01158 =
         0.00815   -0.00031    0.00040    0.00641
GA1   2    0.333333    0.666667    0.666667    10.16667    0.01089    0.01089 =
         0.00873    0.00000    0.00000    0.00545
BA1   1    0.000000    0.000000    0.655489    10.25000    0.02501    0.02501 =
         0.03516    0.00000    0.00000    0.01251
O1    4    0.252339    0.505250    0.560648    11.00000    0.01482    0.01321 =
         0.02232   -0.00514    0.00484    0.00093
O2    4    0.095687    0.274674    0.692818    11.00000    0.01894    0.02849 =
         0.01136    0.00279   -0.00326    0.01332
O3    4    0.118711    0.265013    0.448069    11.00000    0.01652    0.01773 =
         0.02056   -0.00462    0.00248    0.01045
HKLF 4

REM  gong_a.res in R-3
REM R1 =  0.0397 for     712 Fo > 4sig(Fo)  and  0.0409 for all     738 data
REM     43 parameters refined using      0 restraints

END

WGHT      0.0294    189.3464

REM Highest difference peak  1.626,  deepest hole -5.087,  1-sigma level  0.453
Q1    1   0.0829 -0.0153  0.6541  11.00000  0.05    1.63
Q2    1  -0.0632  0.0286  0.6986  11.00000  0.05    1.42
Q3    1   0.0000  0.0000  0.5684  10.33333  0.05    1.33
Q4    1  -0.0825  0.0116  0.6429  11.00000  0.05    1.30
Q5    1   0.0207  0.0473  0.7426  11.00000  0.05    0.84
Q6    1  -0.0498 -0.1666  0.7244  11.00000  0.05    0.74
Q7    1   0.0032  0.1806  0.4978  11.00000  0.05    0.72
Q8    1   0.0017  0.2071  0.5638  11.00000  0.05    0.71
Q9    1   0.4508  0.7274  0.6616  11.00000  0.05    0.71
Q10   1   0.0224  0.1588  0.6965  11.00000  0.05    0.70
Q11   1   0.0314  0.1728  0.3515  11.00000  0.05    0.68
Q12   1   0.1054  0.2878  0.4854  11.00000  0.05    0.68
Q13   1   0.0427 -0.1130  0.5804  11.00000  0.05    0.65
Q14   1   0.0441  0.1677  0.6090  11.00000  0.05    0.65
Q15   1   0.1295  0.2306  0.4778  11.00000  0.05    0.63
Q16   1   0.0797  0.1785  0.6421  11.00000  0.05    0.61
Q17   1   0.1217  0.1617  0.4236  11.00000  0.05    0.61
Q18   1   0.1276  0.1638  0.6697  11.00000  0.05    0.59
Q19   1   0.2234  0.2083  0.7184  11.00000  0.05    0.58
Q20   1   0.1264  0.4955  0.5390  11.00000  0.05    0.58
;
_shelx_res_checksum              8321
_olex2_submission_special_instructions 'No special instructions were received'
