# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 2083798'
loop_
_audit_author_name
_audit_author_address
'Qian-Ming Huang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou
China
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F2 Ga H2 I O4'
_chemical_formula_sum            'F2 H2 Ga I O4'
_chemical_formula_weight         300.64
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'I O F Ga Cs'
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'
H H 0.0000 0.0000 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.9538(16)
_cell_length_b                   6.9261(9)
_cell_length_c                   4.7629(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     460.31(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1428
_cell_measurement_temperature    294.86(10)
_cell_measurement_theta_max      29.5210
_cell_measurement_theta_min      5.1380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.656
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    4.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 4 -6 0.1023
-2 -2 7 0.0856
-15 -1 4 0.0789
1 -1 -7 0.0760
3 1 7 0.0733
-1 4 6 0.0760
-19 0 -1 0.0666
-9 6 4 0.0802
-16 -3 -3 0.0731
-3 9 3 0.0802
0 -9 -3 0.0840
-4 9 -1 0.0624
-5 -9 1 0.0672
4 -9 1 0.0762
7 -8 3 0.0824
-18 -3 2 0.0690
20 -1 1 0.0549
-7 4 -6 0.0702
-5 2 -6 0.0696
-5 -1 -6 0.0660
-15 0 -4 0.0686
-19 1 1 0.0686
6 1 6 0.0724

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.124
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.1888 4.1431 -5.5614 0.6281 -0.7335 -0.2597
-1.8381 -1.5621 6.5988 -0.8530 0.5218 -0.0091
-15.3143 -0.6626 4.1898 -0.6006 0.3659 0.7109
1.4695 -1.4867 -6.6196 0.9725 -0.2327 0.0092
3.3185 1.2917 6.5608 -0.9412 0.2257 -0.2514
-0.9398 4.3896 5.9929 -0.9968 -0.0792 -0.0092
-19.3714 0.2166 -1.1609 0.0878 0.0052 0.9961
-8.5395 6.4997 4.0799 -0.8402 -0.3495 0.4146
-15.8218 -3.4012 -3.2358 0.5246 0.2162 0.8234
-2.7690 8.6585 2.9609 -0.7509 -0.6427 0.1521
-0.3850 -8.6626 -3.1002 0.7599 0.6500 0.0091
-4.0035 9.4181 -1.1197 -0.2232 -0.9348 0.2763
-4.8942 -9.3738 0.8511 0.2293 0.9571 0.1772
4.2457 -9.3908 1.1240 0.2224 0.9313 -0.2884
6.5605 -8.1271 2.9679 -0.0725 0.9031 -0.4233
-17.7054 -3.1791 1.9428 -0.2022 0.4908 0.8475
19.5281 -0.6412 0.6813 -0.0050 0.0077 -1.0000
-7.3777 4.1909 -5.5161 0.5723 -0.6679 0.4758
-5.2191 1.6589 -6.3733 0.7951 -0.4857 0.3631
-5.4773 -1.1871 -6.3995 0.9079 -0.2166 0.3589
-15.0809 -0.3847 -4.3051 0.5575 -0.1319 0.8197
-19.3411 0.9293 1.0472 -0.2432 0.0599 0.9681
6.1841 1.1458 6.3276 -0.8941 0.2132 -0.3938

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2826
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.990
_diffrn_reflns_theta_min         2.920
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.86(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  82.00   1.00    1.00    --   11.45  57.00-150.00   97
  2  ω    -82.00  15.00   1.00    1.00    --  -11.99 -57.00-150.00   97
  3  ω      4.00  29.00   1.00    1.00    --   11.45-123.00 117.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032738000
_diffrn_orient_matrix_UB_12      -0.0386570000
_diffrn_orient_matrix_UB_13      -0.1375039000
_diffrn_orient_matrix_UB_21      -0.0046472000
_diffrn_orient_matrix_UB_22      -0.0946470000
_diffrn_orient_matrix_UB_23      0.0553820000
_diffrn_orient_matrix_UB_31      -0.0505146000
_diffrn_orient_matrix_UB_32      0.0061972000
_diffrn_orient_matrix_UB_33      -0.0139906000
_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         0.574
_reflns_Friedel_fraction_full    0.844
_reflns_Friedel_fraction_max     0.669
_reflns_number_gt                1045
_reflns_number_total             1091
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_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         1.180
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.213
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.0046(10)
_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   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1091
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.057
_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)+(0.0445P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(I1B)=1-FVAR(1)
 Sof(I1A)=FVAR(1)
3.a Rotating group:
 O4(H4A,H4B)
;
_atom_sites_solution_hydrogens   difmap
_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
Ga1 Ga 0.42868(7) 0.63483(14) 0.4711(3) 0.0091(3) Uani 1 1 d . . . . .
F2 F 0.5268(4) 0.5761(8) 0.2026(13) 0.0137(13) Uani 1 1 d . . . . .
F1 F 0.6185(4) 1.1762(8) 0.730(2) 0.0165(18) Uani 1 1 d . . . . .
O4 O 0.3262(5) 0.6861(9) 0.742(2) 0.0150(16) Uani 1 1 d . . . . .
H4A H 0.3494 0.7433 0.8865 0.022 Uiso 1 1 d GR . . . .
H4B H 0.3003 0.5797 0.7935 0.022 Uiso 1 1 d GR . . . .
O1 O 0.6889(5) 0.8465(10) 0.4314(17) 0.0155(16) Uani 1 1 d . . . . .
O3 O 0.6561(4) 0.5500(9) 0.7945(19) 0.0111(15) Uani 1 1 d . . . . .
O2 O 0.5080(5) 0.8152(10) 0.6601(17) 0.0138(16) Uani 1 1 d . . . . .
I1A I 0.63430(13) 0.8138(9) 0.7654(3) 0.0091(6) Uani 0.86(2) 1 d . . P A 1
I1B I 0.6259(7) 0.891(5) 0.758(3) 0.009(3) Uani 0.14(2) 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
Ga1 F2 1.917(6) . ?
Ga1 F2 1.933(6) 2_665 ?
Ga1 F1 1.860(8) 2_674 ?
Ga1 O4 1.958(8) . ?
Ga1 O3 1.936(7) 2_664 ?
Ga1 O2 1.896(7) . ?
F2 Ga1 1.933(6) 2_664 ?
F1 Ga1 1.860(8) 2_675 ?
F1 I1B 1.98(4) . ?
O4 H4A 0.8574 . ?
O4 H4B 0.8570 . ?
O1 I1A 1.778(8) . ?
O1 I1B 1.815(15) . ?
O3 Ga1 1.936(7) 2_665 ?
O3 I1A 1.858(9) . ?
O3 I1B 2.41(4) . ?
O2 I1A 1.832(7) . ?
O2 I1B 1.790(10) . ?

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
F2 Ga1 F2 89.46(12) . 2_665 ?
F2 Ga1 O4 178.0(3) . . ?
F2 Ga1 O4 89.8(3) 2_665 . ?
F2 Ga1 O3 86.8(3) 2_665 2_664 ?
F2 Ga1 O3 90.4(3) . 2_664 ?
F1 Ga1 F2 89.5(3) 2_674 . ?
F1 Ga1 F2 175.6(3) 2_674 2_665 ?
F1 Ga1 O4 91.1(4) 2_674 . ?
F1 Ga1 O3 88.9(3) 2_674 2_664 ?
F1 Ga1 O2 92.0(3) 2_674 . ?
O3 Ga1 O4 87.7(3) 2_664 . ?
O2 Ga1 F2 92.3(3) . 2_665 ?
O2 Ga1 F2 92.3(3) . . ?
O2 Ga1 O4 89.7(3) . . ?
O2 Ga1 O3 177.2(4) . 2_664 ?
Ga1 F2 Ga1 140.4(3) . 2_664 ?
Ga1 F1 I1B 132.7(7) 2_675 . ?
Ga1 O4 H4A 109.8 . . ?
Ga1 O4 H4B 109.9 . . ?
H4A O4 H4B 109.0 . . ?
Ga1 O3 I1B 125.0(4) 2_665 . ?
I1A O3 Ga1 125.6(4) . 2_665 ?
I1A O2 Ga1 133.5(4) . . ?
I1B O2 Ga1 148.7(10) . . ?
O1 I1A O3 97.0(4) . . ?
O1 I1A O2 99.6(4) . . ?
O2 I1A O3 100.6(3) . . ?
F1 I1B O3 172.9(4) . . ?
O1 I1B F1 98.0(13) . . ?
O1 I1B O3 79.0(12) . . ?
O2 I1B F1 103.2(14) . . ?
O2 I1B O1 99.8(7) . . ?
O2 I1B O3 83.7(12) . . ?

_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 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.736
