# Electronic Supplementary Material (ESI) for ChemComm.
# 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_feviolet
_database_code_depnum_ccdc_archive 'CCDC 2075504'
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             
;
2021-04-06 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_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         'Ba F4 Fe I O3'
_chemical_formula_sum            'Ba F4 Fe I O3'
_chemical_formula_weight         444.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ba Fe I O F'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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      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                   10.7066(13)
_cell_length_b                   7.5896(8)
_cell_length_c                   7.8261(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.158(13)
_cell_angle_gamma                90
_cell_volume                     596.99(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1196
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      29.5690
_cell_measurement_theta_min      3.8310
_shelx_estimated_absorpt_T_max   0.601
_shelx_estimated_absorpt_T_min   0.343
_exptl_absorpt_coefficient_mu    14.187
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.811
_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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    4.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -8 5 0.0318
0 -10 3 0.0259
14 1 0 0.0259
4 -10 -1 0.0197
6 -10 -1 0.0189
13 4 1 0.0240
-2 11 1 0.0178
5 -8 -7 0.0259
3 7 6 0.0202
8 7 -8 0.0297
-13 -5 5 0.0323
-14 -1 0 0.0194
9 -7 -7 0.0256
15 1 -3 0.0271
-1 3 -9 0.0391

_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.04
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
3.8413 -7.9831 5.4158 -0.1182 -0.9098 0.3978
-0.2071 -10.3732 2.5541 0.1830 -0.9831 -0.0091
13.9503 0.8603 0.3740 0.0035 -0.0086 1.0000
3.8572 -10.3244 -0.8202 0.4724 -0.8676 0.1553
6.2602 -9.6767 -0.7182 0.4512 -0.8280 0.3331
12.6202 4.3825 0.6211 -0.1550 0.2887 0.9448
-1.5827 10.6108 0.8886 -0.4779 0.8784 0.0092
5.3652 -7.9793 -7.1534 0.9017 -0.4291 0.0531
2.7470 7.4979 6.4467 -0.7883 0.3762 0.4870
8.4004 6.8299 -7.6348 0.3983 0.8383 0.3722
-13.1723 -5.0050 4.7849 -0.2598 -0.5489 -0.7945
-13.9156 -1.0540 -0.3970 0.0057 -0.0072 -1.0000
8.9047 -7.2987 -6.6681 0.8538 -0.4070 0.3247
14.9459 1.1637 -2.8332 0.2553 0.1369 0.9571
-1.3385 3.4045 -9.4605 0.6281 0.6641 -0.4056

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3574
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.617
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_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 0.898
_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  50.00   1.00    6.67    --   16.28 -38.00-120.00  115
  2  ω    -18.00  96.00   1.00    6.67    --   16.28  57.00  30.00  114
  3  ω    -16.00  11.00   1.00    6.67    --  -16.90 -77.00 150.00   27
;
_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      0.0047322000
_diffrn_orient_matrix_UB_12      -0.0375808000
_diffrn_orient_matrix_UB_13      -0.0805842000
_diffrn_orient_matrix_UB_21      -0.0048397000
_diffrn_orient_matrix_UB_22      0.0853103000
_diffrn_orient_matrix_UB_23      -0.0388099000
_diffrn_orient_matrix_UB_31      0.0702028000
_diffrn_orient_matrix_UB_32      0.0083274000
_diffrn_orient_matrix_UB_33      0.0359355000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1245
_reflns_number_total             1508
_reflns_odcompleteness_completeness 100.00
_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         1.728
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.407
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.035
_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)+(0.0261P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Ba1 Ba 0.88687(4) 1.06685(7) 0.70110(6) 0.00886(14) Uani 1 1 d . . . . .
I1 I 0.54965(5) 0.81603(7) 0.39149(6) 0.00879(15) Uani 1 1 d . . . . .
Fe1 Fe 0.76498(11) 0.51331(17) 0.67313(15) 0.0084(3) Uani 1 1 d . . . . .
F1 F 0.8734(5) 0.4407(6) 0.5333(6) 0.0144(11) Uani 1 1 d . . . . .
F2 F 0.6782(4) 0.2861(6) 0.6227(6) 0.0128(10) Uani 1 1 d . . . . .
F3 F 0.9059(4) 0.3928(6) 0.8671(6) 0.0102(10) Uani 1 1 d . . . . .
F4 F 0.8698(4) 0.7228(6) 0.7280(6) 0.0116(10) Uani 1 1 d . . . . .
O1 O 0.5732(6) 0.8861(8) 0.6198(7) 0.0118(12) Uani 1 1 d . . . . .
O2 O 0.6931(5) 0.9327(7) 0.3731(7) 0.0106(12) Uani 1 1 d . . . . .
O3 O 0.6175(6) 0.6003(7) 0.4644(7) 0.0115(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Fe1 3.5355(13) 2_756 ?
Ba1 Fe1 3.6106(14) 1_565 ?
Ba1 F1 2.654(5) 4_576 ?
Ba1 F1 3.109(5) 1_565 ?
Ba1 F1 2.854(5) 2_756 ?
Ba1 F2 2.682(5) 1_565 ?
Ba1 F3 2.787(5) 2_756 ?
Ba1 F3 2.769(5) 1_565 ?
Ba1 F3 2.708(4) 4_575 ?
Ba1 F4 2.631(5) . ?
Ba1 F4 2.739(5) 2_756 ?
Ba1 O2 2.874(5) . ?
I1 O1 1.797(5) . ?
I1 O2 1.821(6) . ?
I1 O3 1.802(6) . ?
Fe1 Ba1 3.6106(14) 1_545 ?
Fe1 Ba1 3.5355(13) 2_746 ?
Fe1 F1 1.930(5) . ?
Fe1 F2 1.934(5) . ?
Fe1 F3 1.959(4) . ?
Fe1 F4 1.908(5) . ?
Fe1 O2 2.009(6) 4_576 ?
Fe1 O3 1.955(5) . ?
F1 Ba1 2.654(5) 4_575 ?
F1 Ba1 3.109(5) 1_545 ?
F1 Ba1 2.854(5) 2_746 ?
F2 Ba1 2.682(5) 1_545 ?
F3 Ba1 2.708(4) 4_576 ?
F3 Ba1 2.769(5) 1_545 ?
F3 Ba1 2.787(5) 2_746 ?
F4 Ba1 2.739(5) 2_746 ?
O2 Fe1 2.009(6) 4_575 ?

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
Fe1 Ba1 Fe1 116.69(3) 2_756 1_565 ?
F1 Ba1 Fe1 32.29(9) 1_565 1_565 ?
F1 Ba1 Fe1 33.02(10) 2_756 2_756 ?
F1 Ba1 Fe1 125.06(10) 2_756 1_565 ?
F1 Ba1 Fe1 86.51(11) 4_576 1_565 ?
F1 Ba1 Fe1 96.52(9) 1_565 2_756 ?
F1 Ba1 Fe1 97.63(10) 4_576 2_756 ?
F1 Ba1 F1 115.04(11) 4_576 1_565 ?
F1 Ba1 F1 120.85(11) 2_756 1_565 ?
F1 Ba1 F1 67.55(17) 4_576 2_756 ?
F1 Ba1 F2 85.15(14) 4_576 1_565 ?
F1 Ba1 F3 119.54(14) 4_576 2_756 ?
F1 Ba1 F3 174.63(15) 4_576 4_575 ?
F1 Ba1 F3 65.15(14) 4_576 1_565 ?
F1 Ba1 F4 100.36(14) 4_576 2_756 ?
F1 Ba1 O2 136.28(15) 2_756 . ?
F1 Ba1 O2 126.96(15) 4_576 . ?
F2 Ba1 Fe1 148.25(10) 1_565 2_756 ?
F2 Ba1 Fe1 31.64(10) 1_565 1_565 ?
F2 Ba1 F1 147.55(14) 1_565 2_756 ?
F2 Ba1 F1 54.78(14) 1_565 1_565 ?
F2 Ba1 F3 92.45(14) 1_565 4_575 ?
F2 Ba1 F3 154.90(14) 1_565 2_756 ?
F2 Ba1 F3 58.25(13) 1_565 1_565 ?
F2 Ba1 F4 115.95(14) 1_565 2_756 ?
F2 Ba1 O2 74.18(15) 1_565 . ?
F3 Ba1 Fe1 33.52(9) 2_756 2_756 ?
F3 Ba1 Fe1 136.72(10) 2_756 1_565 ?
F3 Ba1 Fe1 94.14(9) 1_565 2_756 ?
F3 Ba1 Fe1 81.90(9) 4_575 2_756 ?
F3 Ba1 Fe1 88.92(10) 4_575 1_565 ?
F3 Ba1 Fe1 32.49(9) 1_565 1_565 ?
F3 Ba1 F1 59.82(14) 4_575 1_565 ?
F3 Ba1 F1 50.80(13) 1_565 1_565 ?
F3 Ba1 F1 113.14(14) 4_575 2_756 ?
F3 Ba1 F1 106.01(14) 2_756 1_565 ?
F3 Ba1 F1 53.50(13) 2_756 2_756 ?
F3 Ba1 F1 93.19(13) 1_565 2_756 ?
F3 Ba1 F3 125.35(10) 1_565 2_756 ?
F3 Ba1 F3 109.52(9) 4_575 1_565 ?
F3 Ba1 F3 62.56(16) 4_575 2_756 ?
F3 Ba1 F4 76.36(13) 4_575 2_756 ?
F3 Ba1 O2 56.56(15) 4_575 . ?
F3 Ba1 O2 130.49(14) 1_565 . ?
F3 Ba1 O2 92.19(14) 2_756 . ?
F4 Ba1 Fe1 154.50(10) . 1_565 ?
F4 Ba1 Fe1 87.68(10) . 2_756 ?
F4 Ba1 Fe1 84.57(10) 2_756 1_565 ?
F4 Ba1 Fe1 32.34(10) 2_756 2_756 ?
F4 Ba1 F1 66.02(13) 2_756 1_565 ?
F4 Ba1 F1 160.94(13) . 1_565 ?
F4 Ba1 F1 71.27(14) . 2_756 ?
F4 Ba1 F1 82.61(14) . 4_576 ?
F4 Ba1 F1 56.18(14) 2_756 2_756 ?
F4 Ba1 F2 123.96(14) . 1_565 ?
F4 Ba1 F3 68.10(14) . 2_756 ?
F4 Ba1 F3 147.68(14) . 1_565 ?
F4 Ba1 F3 102.69(14) . 4_575 ?
F4 Ba1 F3 66.91(13) 2_756 1_565 ?
F4 Ba1 F3 58.61(14) 2_756 2_756 ?
F4 Ba1 F4 120.02(12) . 2_756 ?
F4 Ba1 O2 70.80(14) . . ?
F4 Ba1 O2 132.65(15) 2_756 . ?
O2 Ba1 Fe1 98.27(11) . 1_565 ?
O2 Ba1 Fe1 125.11(12) . 2_756 ?
O2 Ba1 F1 91.83(14) . 1_565 ?
O1 I1 O2 95.9(3) . . ?
O1 I1 O3 92.9(3) . . ?
O3 I1 O2 102.0(2) . . ?
Ba1 Fe1 Ba1 76.50(2) 2_746 1_545 ?
F1 Fe1 Ba1 53.71(14) . 2_746 ?
F1 Fe1 Ba1 59.40(15) . 1_545 ?
F1 Fe1 F2 88.3(2) . . ?
F1 Fe1 F3 81.56(19) . . ?
F1 Fe1 O2 165.1(2) . 4_576 ?
F1 Fe1 O3 95.3(2) . . ?
F2 Fe1 Ba1 46.68(14) . 1_545 ?
F2 Fe1 Ba1 123.08(14) . 2_746 ?
F2 Fe1 F3 86.0(2) . . ?
F2 Fe1 O2 93.1(2) . 4_576 ?
F2 Fe1 O3 86.4(2) . . ?
F3 Fe1 Ba1 49.40(14) . 1_545 ?
F3 Fe1 Ba1 51.80(14) . 2_746 ?
F3 Fe1 O2 83.7(2) . 4_576 ?
F4 Fe1 Ba1 50.19(14) . 2_746 ?
F4 Fe1 Ba1 126.61(15) . 1_545 ?
F4 Fe1 F1 86.8(2) . . ?
F4 Fe1 F2 173.3(2) . . ?
F4 Fe1 F3 88.8(2) . . ?
F4 Fe1 O2 90.5(2) . 4_576 ?
F4 Fe1 O3 98.6(2) . . ?
O2 Fe1 Ba1 111.81(16) 4_576 1_545 ?
O2 Fe1 Ba1 114.18(16) 4_576 2_746 ?
O3 Fe1 Ba1 131.63(18) . 2_746 ?
O3 Fe1 Ba1 122.60(17) . 1_545 ?
O3 Fe1 F3 171.9(2) . . ?
O3 Fe1 O2 99.6(2) . 4_576 ?
Ba1 F1 Ba1 95.70(13) 2_746 1_545 ?
Ba1 F1 Ba1 112.44(17) 4_575 2_746 ?
Ba1 F1 Ba1 112.56(16) 4_575 1_545 ?
Fe1 F1 Ba1 143.9(2) . 4_575 ?
Fe1 F1 Ba1 88.31(17) . 1_545 ?
Fe1 F1 Ba1 93.27(17) . 2_746 ?
Fe1 F2 Ba1 101.68(18) . 1_545 ?
Ba1 F3 Ba1 122.41(17) 4_576 1_545 ?
Ba1 F3 Ba1 105.55(15) 1_545 2_746 ?
Ba1 F3 Ba1 117.44(16) 4_576 2_746 ?
Fe1 F3 Ba1 94.68(17) . 2_746 ?
Fe1 F3 Ba1 113.66(19) . 4_576 ?
Fe1 F3 Ba1 98.11(17) . 1_545 ?
Ba1 F4 Ba1 110.95(16) . 2_746 ?
Fe1 F4 Ba1 149.4(2) . . ?
Fe1 F4 Ba1 97.47(19) . 2_746 ?
I1 O2 Ba1 118.0(2) . . ?
I1 O2 Fe1 136.1(3) . 4_575 ?
Fe1 O2 Ba1 105.7(2) 4_575 . ?
I1 O3 Fe1 133.9(3) . . ?

_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 2.275
_oxdiff_exptl_absorpt_empirical_full_min 0.318
####################################################################### 
# 
# 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_1206-12plate
_database_code_depnum_ccdc_archive 'CCDC 2075505'
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             
;
2021-04-06 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_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         'Ba2 F4 Fe I3 O9'
_chemical_formula_sum            'Ba2 F4 Fe I3 O9'
_chemical_formula_weight         931.23
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe I O F Ba'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.7239(8)
_cell_length_b                   11.4384(8)
_cell_length_c                   7.4518(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1169.78(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    99.98(15)
_cell_measurement_theta_max      30.0680
_cell_measurement_theta_min      2.3750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.893
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.815
_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    5.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1620
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 8 -10 0.0427
8 -9 -6 0.0471
9 6 -11 0.0395
2 10 -4 0.0451
-8 -9 -5 0.0436
3 -7 -12 0.0526
-12 0 13 0.0356
16 6 0 0.0363
-16 -4 6 0.0408
-11 -4 -11 0.0444
18 2 -5 0.0314
11 4 11 0.0526
16 0 -9 0.0342
19 1 -2 0.0320
-18 -1 -6 0.0373
-12 2 -12 0.0380
4 -2 16 0.0437
-4 -3 15 0.0391
-2 9 -8 0.0460
-8 -4 13 0.0397
9 9 -4 0.0377
-6 -10 1 0.0431
13 -5 9 0.0582

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.075
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
0.7290 8.3587 -9.7600 0.2893 0.8163 0.4999
7.6062 -8.9584 -5.5351 -0.0209 -0.8619 0.5067
9.1002 5.9896 -10.8717 0.0159 0.5658 0.8244
1.5572 10.1118 -4.1715 0.0250 0.9653 0.2598
-7.5308 -9.0872 -5.0766 0.5671 -0.8236 -0.0092
2.6356 -6.6836 -12.2436 0.4226 -0.6115 0.6689
-12.1158 -0.0223 12.5810 -0.0068 0.0065 -1.0000
15.9227 5.9559 -0.3630 -0.6667 0.5119 0.5418
-16.2692 -3.9295 6.3077 0.4333 -0.3339 -0.8371
-11.3523 -4.1726 -11.3740 0.9288 -0.3277 0.1730
17.7541 2.4728 -5.1614 -0.5265 0.1875 0.8292
11.3201 4.1707 11.3979 -0.9284 0.3276 -0.1752
16.3535 0.4560 -8.5939 -0.3214 0.0098 0.9469
19.1572 0.8391 -1.8325 -0.7003 0.0190 0.7136
-17.9765 -1.0630 -5.7250 0.9498 -0.0246 -0.3120
-11.9055 2.1767 -12.2712 0.9384 0.2792 0.2034
3.9111 -1.7930 15.5617 -0.7503 -0.2240 -0.6220
-3.9796 -2.7503 15.2180 -0.4144 -0.2871 -0.8636
-2.1294 9.1670 -7.6828 0.3164 0.8974 0.3075
-8.0701 -4.4635 12.9675 -0.1503 -0.4299 -0.8903
8.8068 8.8999 -4.4105 -0.2463 0.8262 0.5067
-5.5966 -10.0464 0.5215 0.2784 -0.9359 -0.2160
12.9324 -5.2657 8.8703 -0.8236 -0.5671 -0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7963
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.445
_diffrn_reflns_theta_min         2.318
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00 112.00   1.00    4.79    --   17.98 178.00-120.00   73
  2  ω    -68.00  83.00   1.00    4.79    --   17.98 -19.00 -30.00  151
  3  ω    -42.00  18.00   1.00    4.79    --  -18.60 -77.00 -90.00   60
;
_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      -0.0399599000
_diffrn_orient_matrix_UB_12      -0.0074799000
_diffrn_orient_matrix_UB_13      -0.0390334000
_diffrn_orient_matrix_UB_21      -0.0034143000
_diffrn_orient_matrix_UB_22      0.0949198000
_diffrn_orient_matrix_UB_23      -0.0026028000
_diffrn_orient_matrix_UB_31      0.0326164000
_diffrn_orient_matrix_UB_32      0.0008364000
_diffrn_orient_matrix_UB_33      -0.0480694000
_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         0.617
_reflns_Friedel_fraction_full    0.772
_reflns_Friedel_fraction_max     0.655
_reflns_number_gt                2552
_reflns_number_total             2846
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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         2.034
_refine_diff_density_min         -2.831
_refine_diff_density_rms         0.467
_refine_ls_abs_structure_details 
;
 Flack x determined using 885 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.024
_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)+(0.0264P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(F4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.0001 and sigma for terminal atoms of 0.0002
;
_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
Ba2 Ba 0.54740(5) 0.37682(7) 0.15471(12) 0.00455(18) Uani 1 1 d . . . . .
Ba1 Ba 0.94037(5) 0.38742(6) 0.71444(15) 0.00580(17) Uani 1 1 d . . . . .
I1 I 0.87652(5) 0.37202(6) 0.21396(13) 0.00360(17) Uani 1 1 d . . . . .
I3 I 0.74245(5) 0.61348(6) 0.43227(16) 0.00274(16) Uani 1 1 d . . . . .
I2 I 0.73616(5) 0.13985(6) 0.43435(14) 0.00287(16) Uani 1 1 d . . . . .
Fe1 Fe 0.65266(12) 0.37867(13) 0.7047(3) 0.0031(4) Uani 1 1 d . . . . .
O5 O 0.7007(5) 0.2333(7) 0.2507(13) 0.0038(17) Uani 1 1 d . U . . .
F1 F 0.7422(5) 0.3766(5) 0.9047(12) 0.0093(19) Uani 1 1 d . . . . .
O8 O 0.7041(5) 0.5223(7) 0.2460(13) 0.007(2) Uani 1 1 d . . . . .
F3 F 0.5788(5) 0.4921(6) 0.8374(11) 0.0084(17) Uani 1 1 d . . . . .
O9 O 0.7457(5) 0.5057(7) 0.6169(12) 0.0045(19) Uani 1 1 d . . . . .
F4 F 0.5716(5) 0.3945(6) 0.5079(12) 0.0098(16) Uani 1 1 d . U . . .
F2 F 0.5722(5) 0.2638(6) 0.8188(11) 0.0092(18) Uani 1 1 d . . . . .
O3 O 0.9912(6) 0.3732(7) 0.0953(13) 0.0051(16) Uani 1 1 d . U . . .
O4 O 0.6198(5) 0.0736(7) 0.4788(13) 0.0073(18) Uani 1 1 d . U . . .
O7 O 0.6263(5) 0.6824(7) 0.4780(13) 0.0064(19) Uani 1 1 d . . . . .
O6 O 0.7408(5) 0.2498(7) 0.6151(12) 0.0022(17) Uani 1 1 d . U . . .
O1 O 0.9015(5) 0.4927(8) 0.3692(13) 0.0063(16) Uani 1 1 d . U . . .
O2 O 0.9038(5) 0.2545(7) 0.3739(12) 0.0040(15) Uani 1 1 d . U . . .


_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
Ba2 Fe1 3.651(2) 1_554 ?
Ba2 O5 2.763(7) . ?
Ba2 F1 3.258(8) 1_554 ?
Ba2 O8 2.804(8) . ?
Ba2 F3 2.664(7) 2_664 ?
Ba2 F3 2.742(8) 1_554 ?
Ba2 F4 3.272(7) 2_664 ?
Ba2 F4 2.660(9) . ?
Ba2 F2 2.838(8) 1_554 ?
Ba2 O3 2.995(8) 3_455 ?
Ba2 O7 2.806(8) 2_664 ?
Ba2 O2 2.968(8) 3_455 ?
Ba1 F1 3.070(7) . ?
Ba1 O9 3.082(8) . ?
Ba1 F2 2.621(7) 3 ?
Ba1 O3 2.927(10) 1_556 ?
Ba1 O3 3.028(8) 2_765 ?
Ba1 O4 3.016(9) 4_655 ?
Ba1 O4 3.057(8) 3 ?
Ba1 O7 3.193(9) 4_645 ?
Ba1 O6 3.245(8) . ?
Ba1 O1 2.891(10) . ?
Ba1 O1 2.814(8) 2_765 ?
Ba1 O2 3.000(9) . ?
I1 Ba2 3.7144(10) 3 ?
I1 Ba1 3.8281(16) 1_554 ?
I1 Ba1 3.7265(10) 2_764 ?
I1 O3 1.805(9) . ?
I1 O1 1.834(9) . ?
I1 O2 1.835(9) . ?
I3 O8 1.814(9) . ?
I3 O9 1.848(9) . ?
I3 O7 1.811(7) . ?
I2 O5 1.804(9) . ?
I2 O4 1.798(8) . ?
I2 O6 1.844(9) . ?
Fe1 Ba2 3.651(2) 1_556 ?
Fe1 F1 1.931(8) . ?
Fe1 F3 1.921(7) . ?
Fe1 O9 2.041(8) . ?
Fe1 F4 1.850(9) . ?
Fe1 F2 1.915(7) . ?
Fe1 O6 2.020(8) . ?
F1 Ba2 3.258(8) 1_556 ?
F3 Ba2 2.742(8) 1_556 ?
F3 Ba2 2.664(7) 2_665 ?
F4 Ba2 3.272(7) 2_665 ?
F2 Ba2 2.838(8) 1_556 ?
F2 Ba1 2.621(7) 3_455 ?
O3 Ba2 2.995(8) 3 ?
O3 Ba1 2.927(10) 1_554 ?
O3 Ba1 3.028(8) 2_764 ?
O4 Ba1 3.016(9) 4_644 ?
O4 Ba1 3.057(8) 3_455 ?
O7 Ba2 2.806(8) 2_665 ?
O7 Ba1 3.193(9) 4_654 ?
O1 Ba1 2.814(8) 2_764 ?
O2 Ba2 2.968(8) 3 ?

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
O5 Ba2 Fe1 86.55(19) . 1_554 ?
O5 Ba2 F1 61.5(2) . 1_554 ?
O5 Ba2 O8 72.9(2) . . ?
O5 Ba2 F4 160.3(2) . 2_664 ?
O5 Ba2 F2 82.3(2) . 1_554 ?
O5 Ba2 O3 70.6(2) . 3_455 ?
O5 Ba2 O7 128.7(2) . 2_664 ?
O5 Ba2 O2 93.6(2) . 3_455 ?
F1 Ba2 Fe1 31.82(14) 1_554 1_554 ?
F1 Ba2 F4 102.64(19) 1_554 2_664 ?
O8 Ba2 Fe1 85.2(2) . 1_554 ?
O8 Ba2 F1 60.7(2) . 1_554 ?
O8 Ba2 F4 89.4(2) . 2_664 ?
O8 Ba2 F2 113.1(2) . 1_554 ?
O8 Ba2 O3 143.2(2) . 3_455 ?
O8 Ba2 O7 155.3(3) . 2_664 ?
O8 Ba2 O2 132.6(3) . 3_455 ?
F3 Ba2 Fe1 31.02(15) 1_554 1_554 ?
F3 Ba2 Fe1 136.31(17) 2_664 1_554 ?
F3 Ba2 O5 134.2(3) 2_664 . ?
F3 Ba2 O5 112.9(2) 1_554 . ?
F3 Ba2 F1 145.67(19) 2_664 1_554 ?
F3 Ba2 F1 51.57(19) 1_554 1_554 ?
F3 Ba2 O8 92.3(2) 2_664 . ?
F3 Ba2 O8 78.7(2) 1_554 . ?
F3 Ba2 F3 105.78(12) 2_664 1_554 ?
F3 Ba2 F4 52.9(2) 2_664 2_664 ?
F3 Ba2 F4 53.5(2) 1_554 2_664 ?
F3 Ba2 F2 141.7(2) 2_664 1_554 ?
F3 Ba2 F2 55.9(2) 1_554 1_554 ?
F3 Ba2 O3 116.4(2) 2_664 3_455 ?
F3 Ba2 O3 111.9(2) 1_554 3_455 ?
F3 Ba2 O7 81.1(2) 1_554 2_664 ?
F3 Ba2 O7 79.8(2) 2_664 2_664 ?
F3 Ba2 O2 64.7(2) 2_664 3_455 ?
F3 Ba2 O2 145.3(2) 1_554 3_455 ?
F4 Ba2 Fe1 149.19(16) . 1_554 ?
F4 Ba2 Fe1 83.44(15) 2_664 1_554 ?
F4 Ba2 O5 72.2(2) . . ?
F4 Ba2 F1 117.6(2) . 1_554 ?
F4 Ba2 O8 67.6(3) . . ?
F4 Ba2 F3 142.9(2) . 1_554 ?
F4 Ba2 F3 62.1(2) . 2_664 ?
F4 Ba2 F4 109.41(19) . 2_664 ?
F4 Ba2 F2 153.2(2) . 1_554 ?
F4 Ba2 O3 104.5(2) . 3_455 ?
F4 Ba2 O7 126.0(2) . 2_664 ?
F4 Ba2 O2 65.0(2) . 3_455 ?
F2 Ba2 Fe1 31.25(14) 1_554 1_554 ?
F2 Ba2 F1 52.90(18) 1_554 1_554 ?
F2 Ba2 F4 97.4(2) 1_554 2_664 ?
F2 Ba2 O3 57.7(2) 1_554 3_455 ?
F2 Ba2 O2 109.5(2) 1_554 3_455 ?
O3 Ba2 Fe1 88.38(19) 3_455 1_554 ?
O3 Ba2 F1 97.2(2) 3_455 1_554 ?
O3 Ba2 F4 125.8(2) 3_455 2_664 ?
O7 Ba2 Fe1 84.63(19) 2_664 1_554 ?
O7 Ba2 F1 115.4(2) 2_664 1_554 ?
O7 Ba2 F4 67.2(2) 2_664 2_664 ?
O7 Ba2 F2 65.0(2) 2_664 1_554 ?
O7 Ba2 O3 58.8(2) 2_664 3_455 ?
O7 Ba2 O2 64.7(2) 2_664 3_455 ?
O2 Ba2 Fe1 140.45(18) 3_455 1_554 ?
O2 Ba2 F1 149.2(2) 3_455 1_554 ?
O2 Ba2 F4 104.9(2) 3_455 2_664 ?
O2 Ba2 O3 55.0(2) 3_455 3_455 ?
F1 Ba1 O9 50.1(2) . . ?
F1 Ba1 O7 55.41(18) . 4_645 ?
F1 Ba1 O6 48.5(2) . . ?
O9 Ba1 O7 102.7(2) . 4_645 ?
O9 Ba1 O6 55.0(2) . . ?
F2 Ba1 F1 116.6(2) 3 . ?
F2 Ba1 O9 163.4(2) 3 . ?
F2 Ba1 O3 118.0(2) 3 2_765 ?
F2 Ba1 O3 60.7(2) 3 1_556 ?
F2 Ba1 O4 73.2(2) 3 3 ?
F2 Ba1 O4 117.5(2) 3 4_655 ?
F2 Ba1 O7 62.0(2) 3 4_645 ?
F2 Ba1 O6 109.3(2) 3 . ?
F2 Ba1 O1 70.6(2) 3 2_765 ?
F2 Ba1 O1 131.8(2) 3 . ?
F2 Ba1 O2 91.8(2) 3 . ?
O3 Ba1 F1 116.55(19) 2_765 . ?
O3 Ba1 F1 76.2(2) 1_556 . ?
O3 Ba1 O9 117.4(2) 1_556 . ?
O3 Ba1 O9 78.6(2) 2_765 . ?
O3 Ba1 O3 105.1(2) 1_556 2_765 ?
O3 Ba1 O4 56.6(2) 2_765 3 ?
O3 Ba1 O4 58.1(2) 1_556 4_655 ?
O3 Ba1 O4 111.9(2) 1_556 3 ?
O3 Ba1 O7 159.0(3) 2_765 4_645 ?
O3 Ba1 O7 55.3(2) 1_556 4_645 ?
O3 Ba1 O6 129.3(2) 2_765 . ?
O3 Ba1 O6 113.3(2) 1_556 . ?
O3 Ba1 O2 146.3(2) 1_556 . ?
O4 Ba1 F1 59.0(2) 4_655 . ?
O4 Ba1 F1 170.0(2) 3 . ?
O4 Ba1 O9 66.9(2) 4_655 . ?
O4 Ba1 O9 119.9(2) 3 . ?
O4 Ba1 O3 68.8(2) 4_655 2_765 ?
O4 Ba1 O4 119.52(10) 4_655 3 ?
O4 Ba1 O7 133.7(2) 3 4_645 ?
O4 Ba1 O7 92.2(2) 4_655 4_645 ?
O4 Ba1 O6 128.3(2) 3 . ?
O4 Ba1 O6 105.1(2) 4_655 . ?
O7 Ba1 O6 62.7(2) 4_645 . ?
O1 Ba1 F1 105.3(2) . . ?
O1 Ba1 F1 120.9(2) 2_765 . ?
O1 Ba1 O9 56.4(2) . . ?
O1 Ba1 O9 123.5(2) 2_765 . ?
O1 Ba1 O3 56.0(2) 2_765 2_765 ?
O1 Ba1 O3 54.5(2) . 2_765 ?
O1 Ba1 O3 158.5(2) . 1_556 ?
O1 Ba1 O3 56.4(2) 2_765 1_556 ?
O1 Ba1 O4 62.8(2) 2_765 3 ?
O1 Ba1 O4 66.4(2) 2_765 4_655 ?
O1 Ba1 O4 103.7(2) . 4_655 ?
O1 Ba1 O4 64.9(2) . 3 ?
O1 Ba1 O7 143.2(2) . 4_645 ?
O1 Ba1 O7 109.1(2) 2_765 4_645 ?
O1 Ba1 O6 168.8(3) 2_765 . ?
O1 Ba1 O6 81.0(2) . . ?
O1 Ba1 O1 107.70(17) 2_765 . ?
O1 Ba1 O2 136.3(2) 2_765 . ?
O1 Ba1 O2 55.1(3) . . ?
O2 Ba1 F1 102.8(2) . . ?
O2 Ba1 O9 83.0(2) . . ?
O2 Ba1 O3 105.2(2) . 2_765 ?
O2 Ba1 O4 73.9(2) . 3 ?
O2 Ba1 O4 149.8(2) . 4_655 ?
O2 Ba1 O7 95.7(2) . 4_645 ?
O2 Ba1 O6 54.6(2) . . ?
Ba2 I1 Ba1 90.37(3) 3 . ?
Ba2 I1 Ba1 98.06(2) 3 2_764 ?
Ba2 I1 Ba1 77.01(2) 3 1_554 ?
Ba1 I1 Ba1 153.02(3) 1_554 . ?
Ba1 I1 Ba1 79.20(2) 2_764 1_554 ?
Ba1 I1 Ba1 79.11(2) 2_764 . ?
O3 I1 Ba2 52.9(2) . 3 ?
O3 I1 Ba1 106.1(3) . . ?
O3 I1 Ba1 53.6(3) . 2_764 ?
O3 I1 Ba1 47.5(3) . 1_554 ?
O3 I1 O1 98.1(4) . . ?
O3 I1 O2 98.4(4) . . ?
O1 I1 Ba2 122.3(2) . 3 ?
O1 I1 Ba1 46.9(3) . 2_764 ?
O1 I1 Ba1 122.4(3) . 1_554 ?
O1 I1 Ba1 46.3(3) . . ?
O1 I1 O2 95.9(4) . . ?
O2 I1 Ba2 52.2(3) . 3 ?
O2 I1 Ba1 128.2(3) . 1_554 ?
O2 I1 Ba1 113.7(3) . 2_764 ?
O2 I1 Ba1 49.9(3) . . ?
O8 I3 O9 101.1(4) . . ?
O7 I3 O8 98.0(4) . . ?
O7 I3 O9 99.9(4) . . ?
O5 I2 O6 99.2(4) . . ?
O4 I2 O5 98.6(4) . . ?
O4 I2 O6 100.6(4) . . ?
F1 Fe1 Ba2 62.8(2) . 1_556 ?
F1 Fe1 O9 81.9(3) . . ?
F1 Fe1 O6 82.2(3) . . ?
F3 Fe1 Ba2 47.3(2) . 1_556 ?
F3 Fe1 F1 87.0(3) . . ?
F3 Fe1 O9 90.8(3) . . ?
F3 Fe1 O6 168.3(4) . . ?
O9 Fe1 Ba2 123.1(3) . 1_556 ?
F4 Fe1 Ba2 119.4(3) . 1_556 ?
F4 Fe1 F1 174.6(3) . . ?
F4 Fe1 F3 91.4(3) . . ?
F4 Fe1 O9 93.0(3) . . ?
F4 Fe1 F2 94.1(3) . . ?
F4 Fe1 O6 99.8(4) . . ?
F2 Fe1 Ba2 50.2(2) . 1_556 ?
F2 Fe1 F1 90.9(3) . . ?
F2 Fe1 F3 86.0(3) . . ?
F2 Fe1 O9 172.3(4) . . ?
F2 Fe1 O6 89.5(3) . . ?
O6 Fe1 Ba2 122.4(3) . 1_556 ?
O6 Fe1 O9 92.2(4) . . ?
I2 O5 Ba2 138.9(4) . . ?
Ba1 F1 Ba2 172.3(3) . 1_556 ?
Fe1 F1 Ba2 85.4(2) . 1_556 ?
Fe1 F1 Ba1 101.9(3) . . ?
I3 O8 Ba2 138.5(4) . . ?
Ba2 F3 Ba2 127.5(2) 2_665 1_556 ?
Fe1 F3 Ba2 117.4(4) . 2_665 ?
Fe1 F3 Ba2 101.6(3) . 1_556 ?
I3 O9 Ba1 119.3(3) . . ?
I3 O9 Fe1 134.3(4) . . ?
Fe1 O9 Ba1 98.9(3) . . ?
Ba2 F4 Ba2 109.2(2) . 2_665 ?
Fe1 F4 Ba2 148.4(4) . . ?
Fe1 F4 Ba2 96.5(3) . 2_665 ?
Ba1 F2 Ba2 118.7(3) 3_455 1_556 ?
Fe1 F2 Ba2 98.5(3) . 1_556 ?
Fe1 F2 Ba1 136.0(4) . 3_455 ?
Ba2 O3 Ba1 137.7(3) 3 2_764 ?
Ba1 O3 Ba2 104.9(3) 1_554 3 ?
Ba1 O3 Ba1 107.9(3) 1_554 2_764 ?
I1 O3 Ba2 98.4(3) . 3 ?
I1 O3 Ba1 97.7(3) . 2_764 ?
I1 O3 Ba1 105.5(4) . 1_554 ?
Ba1 O4 Ba1 104.9(2) 4_644 3_455 ?
I2 O4 Ba1 139.4(4) . 3_455 ?
I2 O4 Ba1 114.8(4) . 4_644 ?
Ba2 O7 Ba1 102.9(2) 2_665 4_654 ?
I3 O7 Ba2 137.0(4) . 2_665 ?
I3 O7 Ba1 117.1(4) . 4_654 ?
I2 O6 Ba1 121.8(3) . . ?
I2 O6 Fe1 135.9(4) . . ?
Fe1 O6 Ba1 94.4(3) . . ?
Ba1 O1 Ba1 115.2(3) 2_764 . ?
I1 O1 Ba1 106.4(4) . . ?
I1 O1 Ba1 104.6(4) . 2_764 ?
Ba2 O2 Ba1 127.6(3) 3 . ?
I1 O2 Ba2 98.5(3) . 3 ?
I1 O2 Ba1 102.3(3) . . ?

_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 3.585
_oxdiff_exptl_absorpt_empirical_full_min 0.382
