# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_GaF02OH08_hydrated
_database_code_depnum_ccdc_archive 'CCDC 2468139'
loop_
_audit_author_name
_audit_author_address
'A R Bonity J Lutton Gething'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2025-06-28 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_formula_moiety         'C8 H4.8 F0.2 Ga O4.8, H2 O'
_chemical_formula_sum            'C8 H6.80 F0.20 Ga O5.80'
_chemical_formula_weight         269.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   6.6570(15)
_cell_length_b                   7.436(2)
_cell_length_c                   19.182(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.15(2)
_cell_angle_gamma                90
_cell_volume                     944.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    610
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      68.1480
_cell_measurement_theta_min      4.6550
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    4.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.011
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        45.442
_diffrn_reflns_theta_max         45.442
_diffrn_reflns_theta_min         4.637
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   3.00   1.00    1.50    --    5.00  57.00-180.00   29
  2  ω    -95.00  47.00   1.00    1.50    --  -42.24 -19.00-180.00  142
  3  ω    -22.00  26.00   1.00    1.50    --  -42.24  57.00 -30.00   48
  4  ω    -73.00 -31.00   1.00    1.50    --  -42.24  57.00 -30.00   42
  5  ω   -132.00 -97.00   1.00    1.50    --  -42.24 -19.00-180.00   35
  6  ω    -73.00  29.00   1.00    1.50    --  -42.24  57.00  60.00  102
  7  ω    -71.00  -4.00   1.00    1.50    --  -44.56 -76.00 150.00   67
  8  ω   -118.00 -37.00   1.00    3.00    -- -107.20  76.00 -30.00   81
  9  ω   -146.00 -24.00   1.00    3.00    -- -107.20  76.00 150.00  122
 10  ω   -124.00 -96.00   1.00    3.00    -- -107.20  76.00  60.00   28
 11  ω   -138.00 -23.00   1.00    3.00    -- -107.20  76.00 -90.00  115
 12  ω   -131.00 -25.00   1.00    3.00    -- -107.20  76.00  30.00  106
 13  ω   -172.00 -19.00   1.00    3.00    -- -107.20  19.00  60.00  153
 14  ω   -196.00 -20.00   1.00    3.00    -- -107.20   0.00 -90.00  176
 15  ω   -116.00 -75.00   1.00    3.00    -- -107.20 -37.00  60.00   41
 16  ω    -71.00 -41.00   1.00    3.00    -- -107.20  57.00 150.00   30
 17  ω   -197.00-121.00   1.00    3.00    -- -107.20 -37.00  60.00   76
 18  ω    -99.00 -71.00   1.00    3.00    -- -107.20  76.00-180.00   28
 19  ω    -62.00 -32.00   1.00    3.00    -- -107.20  76.00-180.00   30
 20  ω   -115.00 -83.00   1.00    3.00    -- -107.20  76.00  90.00   32
 21  ω   -110.00 -74.00   1.00    3.00    -- -107.20  57.00 150.00   36
 22  ω   -131.00-100.00   1.00    3.00    -- -107.20  57.00 -30.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2251533000
_diffrn_orient_matrix_UB_12      -0.0446165000
_diffrn_orient_matrix_UB_13      0.0019915000
_diffrn_orient_matrix_UB_21      -0.0583392000
_diffrn_orient_matrix_UB_22      0.1674065000
_diffrn_orient_matrix_UB_23      -0.0450532000
_diffrn_orient_matrix_UB_31      0.0023971000
_diffrn_orient_matrix_UB_32      -0.1138819000
_diffrn_orient_matrix_UB_33      -0.0670200000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                867
_reflns_number_total             946
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.202
_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)+(0.0686P)²+17.4909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1793
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.517(6)
 0.483(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Shared sites
{F1, O1}
4. Uiso/Uaniso restraints and constraints
Uiso(F1) = Uiso(O1)
5. Others
 Fixed Sof: F1(0.1) O(0.5) HA(0.5) HB(0.5) O1(0.4) H1(0.4)
6.a Riding coordinates:
 O(HA,HB)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 0.500000 0.500000 0.0323(12) Uani 1 2 d S . P . .
F1 F 0.250000 0.3794(19) 0.500000 0.033(4) Uiso 0.2 2 d S . P A 2
O3 O 0.0450(15) 0.6290(14) 0.4119(5) 0.037(3) Uiso 1 1 d . . . . .
O2 O 0.3734(16) 0.6918(14) 0.4372(5) 0.038(3) Uiso 1 1 d . . . . .
C3 C 0.065(2) 0.698(2) 0.2708(8) 0.035(4) Uiso 1 1 d . . . . .
H3 H -0.062082 0.664891 0.285589 0.043 Uiso 1 1 calc R U . . .
C5 C 0.417(3) 0.776(2) 0.3000(8) 0.037(4) Uiso 1 1 d . . . . .
H5 H 0.528582 0.796059 0.334227 0.045 Uiso 1 1 calc R U . . .
C4 C 0.216(2) 0.678(2) 0.3954(8) 0.036(4) Uiso 1 1 d . . . . .
C2 C 0.233(2) 0.720(2) 0.3200(8) 0.033(4) Uiso 1 1 d . . . . .
O O 0.651(4) 0.975(3) 0.4676(12) 0.057(7) Uiso 0.5 1 d . . P B -1
HA H 0.542206 0.943338 0.441145 0.086 Uiso 0.5 1 d R U P B -1
HB H 0.728206 1.022438 0.438815 0.086 Uiso 0.5 1 d R U P B -1
O1 O 0.250000 0.3794(19) 0.500000 0.033(4) Uiso 0.8 2 d S . P A 3
H1 H 0.250000 0.251686 0.500000 0.040 Uiso 0.8 2 calc R U P A 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
Ga1 F1 1.890(7) 5_666 ?
Ga1 F1 1.890(7) . ?
Ga1 O3 1.993(10) 2_556 ?
Ga1 O3 1.993(10) 6_665 ?
Ga1 O2 1.995(10) 5_666 ?
Ga1 O2 1.995(10) . ?
Ga1 O1 1.890(7) . ?
O3 C4 1.269(17) . ?
O2 C4 1.253(18) . ?
C3 H3 0.9500 . ?
C3 C5 1.39(2) 7_565 ?
C3 C2 1.40(2) . ?
C5 H5 0.9500 . ?
C5 C2 1.38(2) . ?
C4 C2 1.49(2) . ?
O HA 0.8700 . ?
O HB 0.8700 . ?
O1 H1 0.9500 . ?

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 Ga1 F1 180.0 5_666 . ?
F1 Ga1 O2 88.6(4) 5_666 . ?
F1 Ga1 O2 91.4(4) . . ?
O3 Ga1 O3 180.0(3) 6_665 2_556 ?
O3 Ga1 O2 94.3(4) 6_665 5_666 ?
O3 Ga1 O2 85.7(4) 2_556 5_666 ?
O3 Ga1 O2 85.7(4) 6_665 . ?
O3 Ga1 O2 94.3(4) 2_556 . ?
O2 Ga1 O2 180.0 . 5_666 ?
O1 Ga1 O2 91.4(4) . . ?
Ga1 F1 Ga1 123.4(7) . 2_556 ?
C4 O3 Ga1 124.9(9) . 2_556 ?
C4 O2 Ga1 126.8(10) . . ?
C5 C3 H3 120.2 7_565 . ?
C5 C3 C2 119.5(16) 7_565 . ?
C2 C3 H3 120.2 . . ?
C3 C5 H5 120.4 7_565 . ?
C2 C5 C3 119.2(15) . 7_565 ?
C2 C5 H5 120.4 . . ?
O3 C4 C2 117.8(13) . . ?
O2 C4 O3 125.0(15) . . ?
O2 C4 C2 117.2(14) . . ?
C3 C2 C4 119.2(14) . . ?
C5 C2 C3 121.2(15) . . ?
C5 C2 C4 119.6(14) . . ?
HA O HB 104.5 . . ?
Ga1 O1 Ga1 123.4(7) . 2_556 ?
Ga1 O1 H1 118.3 2_556 . ?
Ga1 O1 H1 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O3 C4 O2 -17(2) 2_556 . . . ?
Ga1 O3 C4 C2 161.3(10) 2_556 . . . ?
Ga1 O2 C4 O3 56(2) . . . . ?
Ga1 O2 C4 C2 -123.0(13) . . . . ?
O3 Ga1 F1 Ga1 -122.6(3) 6_665 . . 2_556 ?
O3 Ga1 F1 Ga1 57.4(3) 2_556 . . 2_556 ?
O3 Ga1 O1 Ga1 -122.6(3) 6_665 . . 2_556 ?
O3 Ga1 O1 Ga1 57.4(3) 2_556 . . 2_556 ?
O3 C4 C2 C3 -2(2) . . . . ?
O3 C4 C2 C5 179.5(15) . . . . ?
O2 Ga1 F1 Ga1 -36.9(3) . . . 2_556 ?
O2 Ga1 F1 Ga1 143.1(3) 5_666 . . 2_556 ?
O2 Ga1 O1 Ga1 -36.9(3) . . . 2_556 ?
O2 Ga1 O1 Ga1 143.1(3) 5_666 . . 2_556 ?
O2 C4 C2 C3 176.6(14) . . . . ?
O2 C4 C2 C5 -2(2) . . . . ?
C3 C5 C2 C3 -3(3) 7_565 . . . ?
C3 C5 C2 C4 175.4(14) 7_565 . . . ?
C5 C3 C2 C5 3(3) 7_565 . . . ?
C5 C3 C2 C4 -175.3(14) 7_565 . . . ?

_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 1.702
_oxdiff_exptl_absorpt_empirical_full_min 0.640
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.517(6) 2878 1134 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.483(6) 2838 1134 nmt -0.9997 0.0020 0.0002 -0.0798 0.7293 -0.2658 0.0806
-1.7576 -0.7293

_twin_special_details            
;
Component 2 rotated by 179.9907° 
around [-0.00 0.70 -0.71] (reciprocal) or [-0.05 0.99 -0.15] (direct)
;
_vrf_PLAT201_GaF02OH08_hydrated  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE: atoms refined isotropically to avoid over parameterisation. 
;
_vrf_PLAT341_GaF02OH08_hydrated  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.02 Ang.  
RESPONSE: poorly diffracting sample means that very few high angle 
peaks observed, resulting in poor bond precision. 
;
_vrf_THETM01_GaF02OH08_hydrated  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: poorly diffracting sample, no diffraction observed beyond
1.08 angstrom
;
####################################################################### 
# 
# 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_GaF_VT_4_400K_np
_database_code_depnum_ccdc_archive 'CCDC 2468141'
loop_
_audit_author_name
_audit_author_address
'A R Bonity J Lutton Gething'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2025-06-28 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H4.8 F0.2 Ga O4.8'
_chemical_formula_sum            'C8 H4.80 F0.20 Ga O4.80'
_chemical_formula_weight         251.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   6.6442(14)
_cell_length_b                   7.062(4)
_cell_length_c                   19.111(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.245(19)
_cell_angle_gamma                90
_cell_volume                     893.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    188
_cell_measurement_temperature    400.0(2)
_cell_measurement_theta_max      46.9740
_cell_measurement_theta_min      4.6530
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    4.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.004
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            635
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        47.388
_diffrn_reflns_theta_max         47.388
_diffrn_reflns_theta_min         4.647
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      400.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -26.00   1.00   10.00    --  -47.81 -76.00 150.00   43
  2  ω   -122.00 -85.00   1.00   10.00    --  -47.81 -76.00 150.00   37
  3  ω    -79.00  23.00   1.00   10.00    --  -48.79  76.00  60.00  102
  4  ω    -64.00 -18.00   1.00   10.00    --  -48.79 -76.00-180.00   46
  5  ω   -132.00 -80.00   1.00   10.00    --  -48.79 -76.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2031346000
_diffrn_orient_matrix_UB_12      0.0254548000
_diffrn_orient_matrix_UB_13      0.0446616000
_diffrn_orient_matrix_UB_21      -0.0240222000
_diffrn_orient_matrix_UB_22      0.2166772000
_diffrn_orient_matrix_UB_23      -0.0054483000
_diffrn_orient_matrix_UB_31      -0.1113062000
_diffrn_orient_matrix_UB_32      0.0001876000
_diffrn_orient_matrix_UB_33      0.0672672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                273
_reflns_number_total             394
_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 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      1.120
_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)+(0.1478P)²+0.5860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Shared sites
{F1, O1}
3. Uiso/Uaniso restraints and constraints
Uiso(F1) = Uiso(O1)
4. Others
 Fixed Sof: F1(0.1) O1(0.4) H1(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_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
Ga1 Ga 0.000000 0.500000 0.500000 0.0651(19) Uani 1 2 d S . P . .
F1 F 0.250000 0.622(3) 0.500000 0.063(5) Uiso 0.2 2 d S . P A 2
O2 O -0.1166(17) 0.693(2) 0.4354(5) 0.068(5) Uani 1 1 d . . . . .
O3 O 0.0517(18) 0.360(2) 0.4136(6) 0.069(4) Uani 1 1 d . . . . .
C5 C -0.437(3) 0.705(3) 0.2733(10) 0.067(6) Uiso 1 1 d . . . . .
H5 H -0.560584 0.670856 0.288856 0.080 Uiso 1 1 calc R U . . .
C2 C -0.266(3) 0.734(2) 0.3208(9) 0.046(5) Uiso 1 1 d . . . . .
C1 C -0.281(3) 0.687(3) 0.3964(10) 0.056(5) Uiso 1 1 d . . . . .
C4 C -0.416(3) 0.728(3) 0.2020(10) 0.059(6) Uiso 1 1 d . . . . .
H4 H -0.528726 0.718292 0.169703 0.071 Uiso 1 1 calc R U . . .
O1 O 0.250000 0.622(3) 0.500000 0.063(5) Uiso 0.8 2 d S . P A 3
H1 H 0.250000 0.753632 0.500000 0.076 Uiso 0.8 2 calc R U P A 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
Ga1 F1 1.871(9) . ?
Ga1 F1 1.871(9) 5_566 ?
Ga1 O2 1.953(13) 5_566 ?
Ga1 O2 1.953(13) . ?
Ga1 O3 1.983(12) . ?
Ga1 O3 1.983(12) 5_566 ?
Ga1 O1 1.871(9) . ?
O2 C1 1.27(2) . ?
O3 C1 1.23(2) 6_665 ?
C5 H5 0.9300 . ?
C5 C2 1.40(2) . ?
C5 C4 1.39(2) . ?
C2 C1 1.49(2) . ?
C2 C4 1.35(2) 7_465 ?
C4 H4 0.9300 . ?
O1 H1 0.9300 . ?

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 Ga1 O2 88.8(6) . . ?
F1 Ga1 O2 91.2(6) 5_566 . ?
F1 Ga1 O3 89.5(5) 5_566 . ?
F1 Ga1 O3 90.5(5) . . ?
O2 Ga1 O2 180.0(6) . 5_566 ?
O2 Ga1 O3 95.0(6) . 5_566 ?
O2 Ga1 O3 85.0(6) 5_566 5_566 ?
O2 Ga1 O3 95.0(6) 5_566 . ?
O2 Ga1 O3 85.0(6) . . ?
O3 Ga1 O3 180.0(7) 5_566 . ?
O1 Ga1 O2 88.8(6) . . ?
O1 Ga1 O3 90.5(5) . . ?
Ga1 F1 Ga1 125.2(10) . 2_556 ?
C1 O2 Ga1 128.3(12) . . ?
C1 O3 Ga1 125.9(13) 6_665 . ?
C2 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C2 117.9(17) . . ?
C5 C2 C1 118.1(17) . . ?
C4 C2 C5 121.0(17) 7_465 . ?
C4 C2 C1 119.9(18) 7_465 . ?
O2 C1 C2 115.4(18) . . ?
O3 C1 O2 127.0(18) 6_565 . ?
O3 C1 C2 117.5(18) 6_565 . ?
C5 C4 H4 119.5 . . ?
C2 C4 C5 121.0(18) 7_465 . ?
C2 C4 H4 119.5 7_465 . ?
Ga1 O1 Ga1 125.2(10) . 2_556 ?
Ga1 O1 H1 117.4 2_556 . ?
Ga1 O1 H1 117.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O2 C1 O3 48(3) . . . 6_565 ?
Ga1 O2 C1 C2 -128.4(14) . . . . ?
O2 Ga1 F1 Ga1 39.0(3) 5_566 . . 2_556 ?
O2 Ga1 F1 Ga1 -141.0(3) . . . 2_556 ?
O2 Ga1 O1 Ga1 39.0(3) 5_566 . . 2_556 ?
O2 Ga1 O1 Ga1 -141.0(3) . . . 2_556 ?
O3 Ga1 F1 Ga1 124.0(4) 5_566 . . 2_556 ?
O3 Ga1 F1 Ga1 -56.0(4) . . . 2_556 ?
O3 Ga1 O1 Ga1 124.0(4) 5_566 . . 2_556 ?
O3 Ga1 O1 Ga1 -56.0(4) . . . 2_556 ?
C5 C2 C1 O2 171.5(16) . . . . ?
C5 C2 C1 O3 -6(3) . . . 6_565 ?
C2 C5 C4 C2 4(3) . . . 7_465 ?
C4 C5 C2 C1 -173.1(17) . . . . ?
C4 C5 C2 C4 -4(3) . . . 7_465 ?
C4 C2 C1 O2 3(3) 7_465 . . . ?
C4 C2 C1 O3 -174.6(18) 7_465 . . 6_565 ?

_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 1.889
_oxdiff_exptl_absorpt_empirical_full_min 0.717
_vrf_PLAT201_GaF_VT_4_400K_np    
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE: see above reponse
atoms refined isotropically in order to avoid
over parameterisation. 
;
_vrf_PLAT341_GaF_VT_4_400K_np    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.025 Ang.  
RESPONSE: Poorly diffracting sample, which does not show high angle
reflections. Therefore,bond precision is lower than ideal. 
;
_vrf_PLAT420_GaF_VT_4_400K_np    
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: There is no acceptor atom within an acceptable range to O1(H1). 
;
_vrf_THETM01_GaF_VT_4_400K_np    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Poorly diffracting sample- of 20+ crystals selected
none diffracte beyond 1.05 angstrom.
;
####################################################################### 
# 
# 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_GaF_VT_13_100K_lp
_database_code_depnum_ccdc_archive 'CCDC 2468140'
loop_
_audit_author_name
_audit_author_address
'A R Bonity J Lutton Gething'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2025-06-28 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H4.8 F0.2 Ga O4.8, [+ solvents]'
_chemical_formula_sum            'C8 H4.80 F0.20 Ga O4.80'
_chemical_formula_weight         251.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.189(5)
_cell_length_b                   6.669(2)
_cell_length_c                   13.557(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1463.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    264
_cell_measurement_temperature    99.97(17)
_cell_measurement_theta_max      39.1930
_cell_measurement_theta_min      4.2270
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    2.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.004
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1257
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        46.183
_diffrn_reflns_theta_max         46.183
_diffrn_reflns_theta_min         4.254
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -28.00   1.00    5.00    --  -44.17 -57.00 -90.00   37
  2  ω    -95.00 -15.00   1.00    5.00    --  -46.23 -57.00 -30.00   80
  3  ω    -80.00 -51.00   1.00    5.00    --  -46.23 -76.00 120.00   29
  4  ω    -44.00  -9.00   1.00    5.00    --  -46.23 -76.00 120.00   35
  5  ω   -126.00 -99.00   1.00    5.00    --  -46.23 -57.00 -30.00   27
  6  ω    -68.00  43.00   1.00    5.00    --  -46.23  76.00  90.00  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0482786000
_diffrn_orient_matrix_UB_12      0.1987804000
_diffrn_orient_matrix_UB_13      0.0033718000
_diffrn_orient_matrix_UB_21      -0.0073504000
_diffrn_orient_matrix_UB_22      -0.0029171000
_diffrn_orient_matrix_UB_23      -0.1134468000
_diffrn_orient_matrix_UB_31      -0.0815999000
_diffrn_orient_matrix_UB_32      -0.1174860000
_diffrn_orient_matrix_UB_33      0.0080265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                291
_reflns_number_total             373
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         373
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.139
_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)+(0.0909P)²+10.8094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Shared sites
{F1, O2}
3. Uiso/Uaniso restraints and constraints
O1 \\sim C1 \\sim C4 \\sim C3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uiso(F1) = Uiso(O2)
Uiso(O2) = Uiso(F1)
4. Rigid body (RIGU) restrains
 C1, C4, C3, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F1(0.05) O2(0.2) H2(0.2)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_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 0.500000 0.500000 0.500000 0.0328(12) Uani 1 4 d S T P . .
F1 F 0.500000 0.250000 0.4385(10) 0.029(4) Uiso 0.2 4 d S . P A 1
O1 O 0.4148(4) 0.5824(11) 0.4101(6) 0.042(2) Uani 1 1 d . U . . .
C4 C 0.3164(10) 0.750000 0.3133(12) 0.043(4) Uani 1 2 d S TU P . .
C1 C 0.3879(9) 0.750000 0.3831(12) 0.034(4) Uani 1 2 d S TU P . .
C3 C 0.2846(7) 0.5713(18) 0.2809(8) 0.053(3) Uani 1 1 d . U . . .
H3 H 0.309319 0.448332 0.300251 0.063 Uiso 1 1 calc R U . . .
O2 O 0.500000 0.250000 0.4385(10) 0.029(4) Uiso 0.8 4 d S . P A 2
H2 H 0.500000 0.250000 0.368437 0.035 Uiso 0.8 4 calc R U 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 F1 1.864(6) . ?
Ga1 F1 1.864(6) 9_666 ?
Ga1 O1 1.921(7) 12_655 ?
Ga1 O1 1.921(7) 9_666 ?
Ga1 O1 1.921(7) . ?
Ga1 O1 1.921(7) 4_566 ?
Ga1 O2 1.864(6) . ?
O1 C1 1.254(9) . ?
C4 C1 1.50(2) . ?
C4 C3 1.371(13) 11_575 ?
C4 C3 1.371(13) . ?
C3 C3 1.40(2) 7_545 ?
C3 H3 0.9500 . ?
O2 H2 0.9500 . ?

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 Ga1 F1 180.0 . 9_666 ?
F1 Ga1 O1 88.4(3) 9_666 9_666 ?
F1 Ga1 O1 91.6(3) . 4_566 ?
F1 Ga1 O1 88.4(3) . . ?
F1 Ga1 O1 91.6(3) 9_666 12_655 ?
F1 Ga1 O1 91.6(3) 9_666 . ?
F1 Ga1 O1 88.4(3) 9_666 4_566 ?
F1 Ga1 O1 91.6(3) . 9_666 ?
F1 Ga1 O1 88.4(3) . 12_655 ?
O1 Ga1 O1 88.2(4) 9_666 12_655 ?
O1 Ga1 O1 91.8(4) . 12_655 ?
O1 Ga1 O1 88.2(4) . 4_566 ?
O1 Ga1 O1 180.0 12_655 4_566 ?
O1 Ga1 O1 180.0 . 9_666 ?
O1 Ga1 O1 91.8(4) 9_666 4_566 ?
O2 Ga1 O1 88.4(3) . . ?
Ga1 F1 Ga1 126.9(7) . 2_655 ?
C1 O1 Ga1 133.6(9) . . ?
C3 C4 C1 119.6(8) 11_575 . ?
C3 C4 C1 119.6(8) . . ?
C3 C4 C3 120.8(16) 11_575 . ?
O1 C1 O1 126.1(15) 11_575 . ?
O1 C1 C4 117.0(7) . . ?
O1 C1 C4 117.0(7) 11_575 . ?
C4 C3 C3 119.6(8) . 7_545 ?
C4 C3 H3 120.2 . . ?
C3 C3 H3 120.2 7_545 . ?
Ga1 O2 Ga1 126.9(7) . 2_655 ?
Ga1 O2 H2 116.6 2_655 . ?
Ga1 O2 H2 116.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O1 C1 O1 2(2) . . . 11_575 ?
Ga1 O1 C1 C4 -177.3(9) . . . . ?
O1 Ga1 F1 Ga1 134.1(2) 12_655 . . 2_655 ?
O1 Ga1 F1 Ga1 -134.1(2) . . . 2_655 ?
O1 Ga1 F1 Ga1 -45.9(2) 4_566 . . 2_655 ?
O1 Ga1 F1 Ga1 45.9(2) 9_666 . . 2_655 ?
O1 Ga1 O2 Ga1 45.9(2) 9_666 . . 2_655 ?
O1 Ga1 O2 Ga1 -45.9(2) 4_566 . . 2_655 ?
O1 Ga1 O2 Ga1 -134.1(2) . . . 2_655 ?
O1 Ga1 O2 Ga1 134.1(2) 12_655 . . 2_655 ?
C1 C4 C3 C3 177.2(14) . . . 7_545 ?
C3 C4 C1 O1 -1(2) . . . . ?
C3 C4 C1 O1 -179.7(14) 11_575 . . . ?
C3 C4 C1 O1 1(2) 11_575 . . 11_575 ?
C3 C4 C1 O1 179.7(14) . . . 11_575 ?
C3 C4 C3 C3 -4(3) 11_575 . . 7_545 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 228 electrons were 
found in a volume of 784Å³ in 1 void per unit cell. 
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.837 0.500 391.7 113.6 '0.5 ?'
2 0.500 -0.046 0.000 391.7 113.6 '0.5 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.844
_oxdiff_exptl_absorpt_empirical_full_min 0.555
_vrf_PLAT201_GaF_VT_13_100K_lp   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: F1 and O1 both sit on the mu-2-X site, which has been refined
isotropically to avoid over parameterisation issues. 
;
_vrf_PLAT341_GaF_VT_13_100K_lp   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0155 Ang.  
RESPONSE: due to poor diffraction and absence of high angle peaks
means that bond precision is lower that ideal.
;
_vrf_PLAT420_GaF_VT_13_100K_lp   
;
PROBLEM: D-H Bond Without Acceptor  O1       --H2       .     Please Check 
RESPONSE:There is no acceptor atom within an acceptable range, 
this is expected in this lp phase.
;
_vrf_THETM01_GaF_VT_13_100K_lp   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: poorly diffracting sample- no diffraction beyond
1.07 angstrom.
;
####################################################################### 
# 
# 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_GaF02_OH08_As_syn
_database_code_depnum_ccdc_archive 'CCDC 2468142'
loop_
_audit_author_name
_audit_author_address
'A R Bonity J Lutton Gething'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2025-06-28 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_audit_creation_date             2025-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            'gallium MIL-53'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H4.8 F0.2 Ga O4.8, [+ solvents]'
_chemical_formula_sum            'C8 H4.80 F0.20 Ga O4.80'
_chemical_formula_weight         251.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   6.6882(8)
_cell_length_b                   11.009(3)
_cell_length_c                   18.045(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.746(11)
_cell_angle_gamma                90
_cell_volume                     1327.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    440
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      70.0300
_cell_measurement_theta_min      4.6930
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.009
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1528
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        45.532
_diffrn_reflns_theta_max         45.532
_diffrn_reflns_theta_min         4.707
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -39.00   1.00    7.00    --  -44.40  57.00 -60.00   27
  2  ω     -6.00  19.00   1.00    7.00    --  -44.40  57.00 -60.00   25
  3  ω    -49.00  40.00   1.00    7.00    --  -46.40  76.00-150.00   89
  4  ω   -102.00 -14.00   1.00    7.00    --  -46.40 -57.00 120.00   88
  5  ω    -71.00 -18.00   1.00   26.00    -- -107.20  37.00  60.00   53
  6  ω    -68.00 -24.00   1.00   26.00    -- -107.20  76.00 -30.00   44
  7  ω   -137.00-105.00   1.00   26.00    -- -107.20  57.00-120.00   32
  8  ω   -106.00 -80.00   1.00   26.00    -- -107.20 -37.00 -60.00   26
  9  ω   -147.00-109.00   1.00   26.00    -- -107.20  37.00  60.00   38
 10  ω   -161.00-120.00   1.00   26.00    -- -107.20 -37.00 -60.00   41
 11  ω   -126.00 -20.00   1.00   26.00    -- -107.20  76.00-120.00  106
 12  ω   -115.00 -88.00   1.00   26.00    -- -107.20  76.00 -30.00   27
 13  ω    -89.00 -33.00   1.00   26.00    -- -107.20  57.00-120.00   56
 14  ω   -157.00 -91.00   1.00   26.00    -- -107.20 -76.00-180.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0696860000
_diffrn_orient_matrix_UB_12      -0.1331363000
_diffrn_orient_matrix_UB_13      0.0067533000
_diffrn_orient_matrix_UB_21      -0.1522101000
_diffrn_orient_matrix_UB_22      -0.0223674000
_diffrn_orient_matrix_UB_23      0.0599020000
_diffrn_orient_matrix_UB_31      -0.1587081000
_diffrn_orient_matrix_UB_32      -0.0370211000
_diffrn_orient_matrix_UB_33      -0.0605174000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                400
_reflns_number_total             554
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         554
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.071
_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)+(0.0860P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1539
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Shared sites
{F1, O1}
3. Uiso/Uaniso restraints and constraints
C6 \\sim O2 \\sim O3 \\sim C2 \\sim C4 \\sim C3: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uiso(C3) = Uiso(C4) = Uiso(C2) = Uiso(C3) = Uiso(C4) = Uiso(C2)
Uiso(F1) = Uiso(O1)
4. Others
 Fixed Sof: F1(0.1) O1(0.4) H1(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_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 1.000000 0.500000 0.500000 0.0228(8) Uani 1 2 d S . P . .
F1 F 1.250000 0.5780(9) 0.500000 0.027(2) Uiso 0.2 2 d S . P A 1
O2 O 0.5609(10) 0.5940(7) 0.4103(3) 0.029(2) Uani 1 1 d . U . . .
O3 O 0.8912(10) 0.6275(7) 0.4316(3) 0.030(2) Uani 1 1 d . U . . .
C6 C 0.7304(16) 0.6350(9) 0.3926(6) 0.022(3) Uiso 1 1 d . U . . .
C2 C 0.7374(17) 0.6956(11) 0.3188(6) 0.0351(18) Uiso 1 1 d . U . . .
C3 C 0.9207(18) 0.7299(10) 0.2942(6) 0.0351(18) Uiso 1 1 d . U . . .
H3 H 1.038391 0.715706 0.324566 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5644(18) 0.7140(10) 0.2754(6) 0.0351(18) Uiso 1 1 d . U . . .
H4 H 0.438095 0.689488 0.292185 0.042 Uiso 1 1 calc R U . . .
O1 O 1.250000 0.5780(9) 0.500000 0.027(2) Uiso 0.8 2 d S . P A 2
H1 H 1.250000 0.664339 0.500000 0.033 Uiso 0.8 2 calc R U 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 F1 1.880(5) 5_766 ?
Ga1 F1 1.880(5) . ?
Ga1 O2 1.980(6) 2_656 ?
Ga1 O2 1.980(6) 6_665 ?
Ga1 O3 1.984(7) 5_766 ?
Ga1 O3 1.984(7) . ?
Ga1 O1 1.880(5) . ?
O2 C6 1.275(12) . ?
O3 C6 1.260(12) . ?
C6 C2 1.492(16) . ?
C2 C3 1.377(15) . ?
C2 C4 1.381(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(16) 7_665 ?
C4 H4 0.9500 . ?
O1 H1 0.9500 . ?

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 Ga1 F1 180.0 5_766 . ?
F1 Ga1 O2 91.2(3) . 6_665 ?
F1 Ga1 O2 88.8(3) . 2_656 ?
F1 Ga1 O2 88.8(3) 5_766 6_665 ?
F1 Ga1 O2 91.2(3) 5_766 2_656 ?
F1 Ga1 O3 91.4(3) 5_766 . ?
F1 Ga1 O3 91.4(3) . 5_766 ?
F1 Ga1 O3 88.6(3) 5_766 5_766 ?
F1 Ga1 O3 88.6(3) . . ?
O2 Ga1 O2 180.0(2) 6_665 2_656 ?
O2 Ga1 O3 93.2(3) 2_656 . ?
O2 Ga1 O3 93.2(3) 6_665 5_766 ?
O2 Ga1 O3 86.8(3) 6_665 . ?
O2 Ga1 O3 86.8(3) 2_656 5_766 ?
O3 Ga1 O3 180.0 . 5_766 ?
O1 Ga1 O3 88.6(3) . . ?
Ga1 F1 Ga1 125.6(5) . 2_756 ?
C6 O2 Ga1 127.6(6) . 2_656 ?
C6 O3 Ga1 132.2(7) . . ?
O2 C6 C2 116.6(9) . . ?
O3 C6 O2 125.6(9) . . ?
O3 C6 C2 117.8(9) . . ?
C3 C2 C6 118.5(10) . . ?
C3 C2 C4 120.8(11) . . ?
C4 C2 C6 120.7(10) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(11) . 7_665 ?
C4 C3 H3 119.7 7_665 . ?
C2 C4 C3 118.5(11) . 7_665 ?
C2 C4 H4 120.7 . . ?
C3 C4 H4 120.7 7_665 . ?
Ga1 O1 Ga1 125.6(5) . 2_756 ?
Ga1 O1 H1 117.2 2_756 . ?
Ga1 O1 H1 117.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O2 C6 O3 -3.4(15) 2_656 . . . ?
Ga1 O2 C6 C2 175.8(7) 2_656 . . . ?
Ga1 O3 C6 O2 34.9(15) . . . . ?
Ga1 O3 C6 C2 -144.3(8) . . . . ?
O2 Ga1 F1 Ga1 125.2(2) 2_656 . . 2_756 ?
O2 Ga1 F1 Ga1 -54.8(2) 6_665 . . 2_756 ?
O2 Ga1 O1 Ga1 -54.8(2) 6_665 . . 2_756 ?
O2 Ga1 O1 Ga1 125.2(2) 2_656 . . 2_756 ?
O2 C6 C2 C3 -173.4(10) . . . . ?
O2 C6 C2 C4 5.1(15) . . . . ?
O3 Ga1 F1 Ga1 -141.58(19) . . . 2_756 ?
O3 Ga1 F1 Ga1 38.42(19) 5_766 . . 2_756 ?
O3 Ga1 O1 Ga1 38.42(19) 5_766 . . 2_756 ?
O3 Ga1 O1 Ga1 -141.58(19) . . . 2_756 ?
O3 C6 C2 C3 5.9(15) . . . . ?
O3 C6 C2 C4 -175.7(10) . . . . ?
C6 C2 C3 C4 179.2(10) . . . 7_665 ?
C6 C2 C4 C3 -179.1(10) . . . 7_665 ?
C3 C2 C4 C3 -0.7(19) . . . 7_665 ?
C4 C2 C3 C4 0.7(19) . . . 7_665 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.338 0.000 0.500 290.2 55.2 ?
2 -0.872 0.500 0.000 290.2 55.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  
;
A solvent mask was calculated and 110 electrons were 
found in a volume of 576Å³ in 1 void per unit cell. 
;
_platon_squeeze_void_probe_radius 1.20
_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 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.762
_vrf_PLAT201_GaF02_OH08_As_syn   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE: aromatic carbons and bridging anion
refined isotropically to avoid over parameterisation.  
;
_vrf_PLAT341_GaF02_OH08_As_syn   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01525 Ang.  
RESPONSE: Poorly diffracting sample, no diffraction observed beyond
1.08 angstrom. 
;
_vrf_PLAT420_GaF02_OH08_As_syn   
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: Unable to resolve the species within the void space - 
it is likely that there is a hydrogen bond to Diethylformamide thought to
be within the pores. 
;
_vrf_THETM01_GaF02_OH08_As_syn   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Poorly diffracting sample, no diffraction observed beyond
1.08 angstrom. 
;
