# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2091131'
loop_
_audit_author_name
_audit_author_address
'Dandan Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F Ga I3 Na O9'
_chemical_formula_sum            'F Ga I3 Na O9'
_chemical_formula_weight         636.41
_chemical_melting_point          ?
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'
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'
Na Na 0.0362 0.0249 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1200(19)
_cell_length_b                   4.9149(6)
_cell_length_c                   13.6307(19)
_cell_angle_alpha                90
_cell_angle_beta                 112.968(4)
_cell_angle_gamma                90
_cell_volume                     871.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2538
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.893
_exptl_absorpt_correction_T_max  0.7676
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0852 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8445.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    4.853
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9777
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.182
_diffrn_reflns_theta_min         3.004
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1842
_reflns_number_total             2528
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.401
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.045
_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)+(0.0108P)²+6.6398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(I3) = Uanis(I4)
2. Others
 Sof(I4)=1-FVAR(1)
 Sof(I3)=FVAR(1)
;
_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
I2 I 0.15755(4) -0.00212(11) 0.49217(4) 0.01095(12) Uani 1 1 d . . . . .
I1 I 0.09397(4) 0.57433(11) 0.70781(4) 0.01191(13) Uani 1 1 d . . . . .
I3 I 0.48982(16) 0.0785(5) 0.62408(8) 0.0114(3) Uani 0.928(10) 1 d . . P A 1
Ga1 Ga 0.30926(7) 0.50462(19) 0.66198(7) 0.0107(2) Uani 1 1 d . . . . .
Na1 Na 0.6981(3) 0.4953(7) 0.6124(3) 0.0241(8) Uani 1 1 d . . . . .
F1 F 0.3590(4) 0.2702(10) 0.7825(4) 0.0218(12) Uani 1 1 d . . . . .
O6 O 0.1889(4) 0.2646(12) 0.5938(5) 0.0153(13) Uani 1 1 d . U . . .
O8 O 0.5714(4) 0.2294(11) 0.7539(4) 0.0129(13) Uani 1 1 d . . . . .
O7 O 0.3864(4) 0.3339(12) 0.5863(5) 0.0160(13) Uani 1 1 d . . . . .
O5 O 0.2717(4) -0.2246(11) 0.5446(5) 0.0137(13) Uani 1 1 d . . . . .
O1 O 0.2220(4) 0.7007(11) 0.7224(5) 0.0163(14) Uani 1 1 d . . . . .
O4 O 0.1924(5) 0.1651(12) 0.3951(5) 0.0185(14) Uani 1 1 d . . . . .
O3 O 0.0793(5) 0.7987(12) 0.8058(5) 0.0209(15) Uani 1 1 d . . . . .
O9 O 0.5607(5) 0.2137(13) 0.5506(5) 0.0199(14) Uani 1 1 d . . . . .
O2 O 0.0192(5) 0.7571(13) 0.5877(5) 0.0264(16) Uani 1 1 d . . . . .
I4 I 0.5138(16) 0.008(5) 0.6331(11) 0.0114(3) Uani 0.072(10) 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
I4b Ga1 2.933(18) 2_646 ?
I3a Na1 3.637(4) . ?
I4b F1 2.07(3) 2_646 ?
I2 O6 1.832(6) . ?
I3a O8 1.849(6) . ?
I3a O7 1.840(6) . ?
I2 O5 1.845(5) . ?
I2 O4 1.783(6) . ?
I3a O9 1.797(6) . ?
I1 Na1 3.646(4) 2_656 ?
I1 O1 1.847(5) . ?
I1 O3 1.806(6) . ?
I1 O2 1.804(6) . ?
Ga1 F1 1.902(5) . ?
Ga1 O6 1.977(6) . ?
Ga1 O8 1.966(6) 2_656 ?
Ga1 O7 1.958(6) . ?
Ga1 O5 1.987(6) 1_565 ?
Ga1 O1 1.979(6) . ?
Ga1 I4 2.933(18) 2_656 ?
Na1 I1 3.646(4) 2_646 ?
Na1 F1 2.329(6) 2_656 ?
Na1 O7 2.635(7) 3_666 ?
Na1 O5 2.693(7) 3_656 ?
Na1 O1 2.541(7) 2_646 ?
Na1 O4 2.305(7) 3_666 ?
Na1 O9 2.261(7) . ?
Na1 I4 3.629(13) . ?
F1 Na1 2.329(6) 2_646 ?
F1 I4 2.07(3) 2_656 ?
O8 Ga1 1.966(5) 2_646 ?
O8 I4 1.875(14) . ?
O7 Na1 2.635(7) 3_666 ?
O7 I4 2.31(3) . ?
O5 Ga1 1.987(6) 1_545 ?
O5 Na1 2.693(7) 3_656 ?
O1 Na1 2.541(7) 2_656 ?
O4 Na1 2.305(7) 3_666 ?
O9 I4 1.820(14) . ?

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
O6 I2 O5 102.4(3) . . ?
O4 I2 O6 100.2(3) . . ?
I3a Na1 I1 95.97(10) . 2_646 ?
O4 I2 O5 96.2(3) . . ?
I4b Na1 I1 89.3(4) . 2_646 ?
I4b F1 Na1 114.7(5) 2_656 2_646 ?
I3a O8 Ga1 113.9(3) . 2_646 ?
I4b O8 Ga1 99.5(9) . 2_646 ?
I3a O7 Ga1 133.5(3) . . ?
I4b O7 Na1 119.8(4) . 3_666 ?
O1 I1 Na1 40.46(19) . 2_656 ?
O3 I1 Na1 56.7(2) . 2_656 ?
O3 I1 O1 96.0(3) . . ?
O2 I1 Na1 111.1(2) . 2_656 ?
O2 I1 O1 97.6(3) . . ?
O2 I1 O3 99.9(3) . . ?
F1 Ga1 O6 90.2(2) . . ?
I3a O7 Na1 119.8(3) . 3_666 ?
I3a O9 Na1 127.0(3) . . ?
F1 Ga1 O8 83.9(2) . 2_656 ?
F1 Ga1 O7 95.8(2) . . ?
F1 Ga1 O5 173.4(2) . 1_565 ?
F1 Ga1 O1 90.9(2) . . ?
F1 Ga1 I4 44.8(5) . 2_656 ?
O6 Ga1 O5 96.4(2) . 1_565 ?
I4b O9 Na1 125.2(5) . . ?
Ga1 I4b Na1 73.0(3) 2_646 . ?
F1 I4b Ga1 40.3(3) 2_646 2_646 ?
O6 Ga1 O1 85.7(2) . . ?
O6 Ga1 I4 135.0(5) . 2_656 ?
O8 Ga1 O6 173.2(2) 2_656 . ?
O8 Ga1 O5 89.5(2) 2_656 1_565 ?
O8 Ga1 O1 90.8(2) 2_656 . ?
O8 Ga1 I4 39.1(5) 2_656 2_656 ?
O7 Ga1 O6 92.8(2) . . ?
O7 Ga1 O8 91.3(2) . 2_656 ?
F1 I4b Na1 85.5(5) 2_646 . ?
F1 I4b O7 163.4(7) 2_646 . ?
O8 I4b Ga1 41.4(5) . 2_646 ?
O8 I4b Na1 66.8(4) . . ?
O8 I3a Na1 66.62(19) . . ?
O8 I4b F1 81.6(8) . 2_646 ?
O8 I4b O7 82.1(9) . . ?
O7 I4b Ga1 123.4(7) . 2_646 ?
O7 I4b Na1 91.4(6) . . ?
O7 I3a Na1 99.8(2) . . ?
O7 I3a O8 97.1(3) . . ?
O7 Ga1 O5 83.8(2) . 1_565 ?
O7 Ga1 O1 173.1(3) . . ?
O7 Ga1 I4 93.5(3) . 2_656 ?
O5 Ga1 I4 128.6(5) 1_565 2_656 ?
O1 Ga1 O5 89.7(2) . 1_565 ?
O1 Ga1 I4 92.2(3) . 2_656 ?
F1 Na1 I1 107.29(19) 2_656 2_646 ?
F1 Na1 I3 79.67(16) 2_656 . ?
F1 Na1 O7 108.7(2) 2_656 3_666 ?
F1 Na1 O5 167.3(2) 2_656 3_656 ?
F1 Na1 O1 85.8(2) 2_656 2_646 ?
F1 Na1 I4 84.5(4) 2_656 . ?
O7 Na1 I1 142.60(18) 3_666 2_646 ?
O7 Na1 I3 100.08(17) 3_666 . ?
O7 Na1 O5 59.24(19) 3_666 3_656 ?
O7 Na1 I4 103.9(3) 3_666 . ?
O5 Na1 I1 85.29(15) 3_656 2_646 ?
O5 Na1 I3 97.94(16) 3_656 . ?
O5 Na1 I4 94.4(3) 3_656 . ?
O1 Na1 I1 28.14(13) 2_646 2_646 ?
O1 Na1 I3 74.21(16) 2_646 . ?
O1 Na1 O7 163.5(2) 2_646 3_666 ?
O1 Na1 O5 105.6(2) 2_646 3_656 ?
O1 Na1 I4 68.9(4) 2_646 . ?
O4 Na1 I1 93.58(19) 3_666 2_646 ?
O4 Na1 I3 167.9(2) 3_666 . ?
O4 Na1 F1 90.3(2) 3_666 2_656 ?
O4 Na1 O7 76.5(2) 3_666 3_666 ?
O4 Na1 O5 90.3(2) 3_666 3_656 ?
O4 Na1 O1 112.2(2) 3_666 2_646 ?
O4 Na1 I4 174.7(4) 3_666 . ?
O9 I4b Ga1 102.2(6) . 2_646 ?
O9 I3a Na1 29.8(2) . . ?
O9 I4b Na1 30.6(3) . . ?
O9 Na1 I1 104.6(2) . 2_646 ?
O9 Na1 I3 23.23(16) . . ?
O9 Na1 F1 97.6(2) . 2_656 ?
O9 Na1 O7 80.4(2) . 3_666 ?
O9 Na1 O5 77.3(2) . 3_656 ?
O9 I4b F1 102.1(10) . 2_646 ?
O9 I3a O8 96.3(3) . . ?
O9 Na1 O1 90.1(2) . 2_646 ?
O9 Na1 O4 156.9(3) . 3_666 ?
O9 Na1 I4 24.2(3) . . ?
Ga1 F1 Na1 141.5(3) . 2_646 ?
Ga1 F1 I4 94.9(5) . 2_656 ?
I2 O6 Ga1 133.8(3) . . ?
Ga1 O7 Na1 106.5(2) . 3_666 ?
Ga1 O7 I4 133.4(4) . . ?
I2 O5 Ga1 128.8(3) . 1_545 ?
I2 O5 Na1 111.7(3) . 3_656 ?
Ga1 O5 Na1 103.5(2) 1_545 3_656 ?
I1 O1 Ga1 122.2(3) . . ?
I1 O1 Na1 111.4(3) . 2_656 ?
Ga1 O1 Na1 120.8(3) . 2_656 ?
I2 O4 Na1 138.7(3) . 3_666 ?
O9 I4b O8 94.6(7) . . ?
O9 I3a O7 98.4(3) . . ?
O9 I4b O7 82.8(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
