# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2299803'
loop_
_audit_author_name
_audit_author_address
'yu huang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SrF(VO2)(IO3)2
_chemical_formula_moiety         'F I2 O8 Sr V'
_chemical_formula_sum            'F I2 O8 Sr V'
_chemical_formula_weight         539.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sr I O F V'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   5.1454(10)
_cell_length_b                   12.272(2)
_cell_length_c                   12.1220(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     765.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    700
_cell_measurement_temperature    294(8)
_cell_measurement_theta_max      28.7690
_cell_measurement_theta_min      3.3420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.289
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.788
_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            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -6 2 0.0404
6 10 -5 0.0297
-6 8 -3 0.0343
-3 -14 7 0.0210
7 -3 -5 0.0342
-3 15 3 0.0311
5 -10 -7 0.0356
4 -4 -13 0.0394
0 15 9 0.0427
1 -14 -11 0.0486
-2 -5 -15 0.0549
3 12 9 0.0489
-2 7 -15 0.0472
4 14 -2 0.0276
6 -1 11 0.0566
-2 16 -3 0.0263
-1 17 -2 0.0269

_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.059
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
6.6967 -6.2364 2.1068 -0.4779 0.8784 -0.0090
5.6801 9.5077 -4.9873 -0.2392 0.4369 0.8671
-6.2404 8.2125 -3.0624 0.4723 -0.8685 0.1503
-2.7501 -14.4166 6.9073 0.0056 -0.0072 -1.0000
6.8282 -2.9582 -4.9284 -0.6877 0.6508 0.3219
-3.3498 14.9788 3.2729 0.7939 -0.3787 0.4757
5.1063 -9.9706 -7.0794 -0.9016 0.4292 -0.0543
4.3689 -4.3157 -12.9697 -0.9394 0.1223 0.3201
-0.2111 14.8431 8.7790 0.8517 0.1577 0.4998
0.6579 -13.5575 -10.5153 -0.9119 -0.1692 -0.3739
-2.3886 -5.1323 -15.3264 -0.6877 -0.7259 -0.0090
3.4691 12.3712 8.7180 0.5660 0.5959 0.5697
-1.6947 7.0323 -15.1041 -0.3397 -0.7166 0.6092
3.9551 14.4016 -1.7580 0.1489 0.3086 0.9395
5.6396 -0.5499 10.7112 0.1297 0.9915 0.0091
-2.3301 16.0833 -3.0775 0.4965 -0.4684 0.7308
-0.6300 17.1586 -1.6538 0.4960 -0.2344 0.8361

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2459
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.076
_diffrn_reflns_theta_min         3.320
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  45.00   1.00    2.30    --    8.87 -99.00  60.00   41
  2  ω    -28.00  57.00   1.00    2.30    --   -9.49  57.00  60.00   85
;
_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      -0.0560750000
_diffrn_orient_matrix_UB_12      0.0310166000
_diffrn_orient_matrix_UB_13      0.0432239000
_diffrn_orient_matrix_UB_21      0.1152982000
_diffrn_orient_matrix_UB_22      -0.0063863000
_diffrn_orient_matrix_UB_23      0.0315338000
_diffrn_orient_matrix_UB_31      0.0510746000
_diffrn_orient_matrix_UB_32      0.0483306000
_diffrn_orient_matrix_UB_33      -0.0235597000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                673
_reflns_number_total             843
_reflns_odcompleteness_completeness 98.93
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.032
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.360
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.098
_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)+(0.0423P)²+4.9140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1058
_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
I1 I 0.07683(13) 0.63249(5) 0.46085(5) 0.0140(3) Uani 1 1 d . . . . .
Sr1 Sr 0.500000 0.59248(11) 0.750000 0.0116(3) Uani 1 2 d S T P . .
V1 V 0.500000 0.6824(2) 0.250000 0.0144(6) Uani 1 2 d S T P . .
F1 F 0.500000 0.8378(7) 0.250000 0.027(2) Uani 1 2 d S T P . .
O4 O 0.3409(14) 0.6009(6) 0.1694(6) 0.0180(16) Uani 1 1 d . . . . .
O3 O 0.2057(15) 0.7177(6) 0.3474(6) 0.0201(17) Uani 1 1 d . . . . .
O2 O 0.1619(15) 0.5011(5) 0.4057(6) 0.0191(17) Uani 1 1 d . . . . .
O1 O 0.3386(18) 0.6547(7) 0.5566(6) 0.028(2) 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
I1 O3 1.850(7) . ?
I1 O2 1.800(7) . ?
I1 O1 1.799(8) . ?
Sr1 V1 3.775(2) 2_665 ?
Sr1 V1 3.374(3) 5_666 ?
Sr1 F1 2.711(3) 2_565 ?
Sr1 F1 2.711(3) 2_665 ?
Sr1 O4 2.694(7) 5_666 ?
Sr1 O4 2.694(7) 7_566 ?
Sr1 O3 2.819(7) 2_565 ?
Sr1 O3 2.819(7) 4_566 ?
Sr1 O2 2.812(7) 5_666 ?
Sr1 O2 2.812(7) 7_566 ?
Sr1 O1 2.602(8) . ?
Sr1 O1 2.602(8) 3_656 ?
V1 F1 1.907(9) . ?
V1 O4 1.621(7) . ?
V1 O4 1.621(7) 3_655 ?
V1 O3 1.968(7) 3_655 ?
V1 O3 1.968(7) . ?

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
O2 I1 O3 98.2(3) . . ?
O1 I1 O3 97.2(4) . . ?
O1 I1 O2 101.2(4) . . ?
V1 Sr1 V1 137.04(3) 5_666 2_665 ?
F1 Sr1 V1 108.40(18) 2_665 5_666 ?
F1 Sr1 V1 114.56(18) 2_565 2_665 ?
F1 Sr1 V1 28.64(18) 2_665 2_665 ?
F1 Sr1 V1 108.40(18) 2_565 5_666 ?
F1 Sr1 F1 143.2(4) 2_665 2_565 ?
F1 Sr1 O3 51.9(2) 2_565 2_565 ?
F1 Sr1 O3 51.9(2) 2_665 4_566 ?
F1 Sr1 O3 95.5(2) 2_665 2_565 ?
F1 Sr1 O3 95.5(2) 2_565 4_566 ?
F1 Sr1 O2 62.72(19) 2_565 7_566 ?
F1 Sr1 O2 135.73(17) 2_665 7_566 ?
F1 Sr1 O2 62.72(19) 2_665 5_666 ?
F1 Sr1 O2 135.73(17) 2_565 5_666 ?
O4 Sr1 V1 148.40(15) 7_566 2_665 ?
O4 Sr1 V1 28.24(15) 5_666 5_666 ?
O4 Sr1 V1 115.95(16) 5_666 2_665 ?
O4 Sr1 V1 28.24(15) 7_566 5_666 ?
O4 Sr1 F1 124.5(2) 7_566 2_665 ?
O4 Sr1 F1 124.5(2) 5_666 2_565 ?
O4 Sr1 F1 89.4(2) 5_666 2_665 ?
O4 Sr1 F1 89.4(2) 7_566 2_565 ?
O4 Sr1 O4 56.5(3) 7_566 5_666 ?
O4 Sr1 O3 140.0(2) 7_566 2_565 ?
O4 Sr1 O3 140.0(2) 5_666 4_566 ?
O4 Sr1 O3 133.7(2) 5_666 2_565 ?
O4 Sr1 O3 133.7(2) 7_566 4_566 ?
O4 Sr1 O2 65.5(2) 7_566 5_666 ?
O4 Sr1 O2 72.3(2) 7_566 7_566 ?
O4 Sr1 O2 72.3(2) 5_666 5_666 ?
O4 Sr1 O2 65.5(2) 5_666 7_566 ?
O3 Sr1 V1 145.76(16) 4_566 5_666 ?
O3 Sr1 V1 30.58(15) 4_566 2_665 ?
O3 Sr1 V1 69.58(16) 2_565 2_665 ?
O3 Sr1 V1 145.76(16) 2_565 5_666 ?
O3 Sr1 O3 68.5(3) 2_565 4_566 ?
O2 Sr1 V1 136.10(15) 7_566 2_665 ?
O2 Sr1 V1 65.90(15) 7_566 5_666 ?
O2 Sr1 V1 82.94(15) 5_666 2_665 ?
O2 Sr1 V1 65.90(15) 5_666 5_666 ?
O2 Sr1 O3 79.9(2) 7_566 2_565 ?
O2 Sr1 O3 148.3(2) 7_566 4_566 ?
O2 Sr1 O3 79.9(2) 5_666 4_566 ?
O2 Sr1 O3 148.3(2) 5_666 2_565 ?
O2 Sr1 O2 131.8(3) 5_666 7_566 ?
O1 Sr1 V1 107.08(18) . 5_666 ?
O1 Sr1 V1 107.08(18) 3_656 5_666 ?
O1 Sr1 V1 90.15(18) . 2_665 ?
O1 Sr1 V1 64.4(2) 3_656 2_665 ?
O1 Sr1 F1 66.7(2) . 2_565 ?
O1 Sr1 F1 102.1(2) . 2_665 ?
O1 Sr1 F1 102.1(2) 3_656 2_565 ?
O1 Sr1 F1 66.7(2) 3_656 2_665 ?
O1 Sr1 O4 80.5(2) 3_656 5_666 ?
O1 Sr1 O4 133.0(2) 3_656 7_566 ?
O1 Sr1 O4 133.0(2) . 5_666 ?
O1 Sr1 O4 80.5(2) . 7_566 ?
O1 Sr1 O3 60.0(2) . 4_566 ?
O1 Sr1 O3 60.0(2) 3_656 2_565 ?
O1 Sr1 O3 90.9(2) . 2_565 ?
O1 Sr1 O3 90.9(2) 3_656 4_566 ?
O1 Sr1 O2 121.8(2) . 7_566 ?
O1 Sr1 O2 121.8(2) 3_656 5_666 ?
O1 Sr1 O2 73.3(3) . 5_666 ?
O1 Sr1 O2 73.3(3) 3_656 7_566 ?
O1 Sr1 O1 145.8(4) 3_656 . ?
Sr1 V1 Sr1 137.04(3) 5_666 2_564 ?
Sr1 V1 Sr1 137.04(3) 5_666 2_664 ?
Sr1 V1 Sr1 85.93(6) 2_664 2_564 ?
F1 V1 Sr1 180.0 . 5_666 ?
F1 V1 Sr1 42.96(3) . 2_664 ?
F1 V1 Sr1 42.96(3) . 2_564 ?
F1 V1 O3 77.3(2) . . ?
F1 V1 O3 77.3(2) . 3_655 ?
O4 V1 Sr1 51.9(3) . 5_666 ?
O4 V1 Sr1 142.8(3) 3_655 2_564 ?
O4 V1 Sr1 96.2(3) . 2_564 ?
O4 V1 Sr1 51.9(3) 3_655 5_666 ?
O4 V1 Sr1 96.2(3) 3_655 2_664 ?
O4 V1 Sr1 142.8(3) . 2_664 ?
O4 V1 F1 128.1(3) . . ?
O4 V1 F1 128.1(3) 3_655 . ?
O4 V1 O4 103.7(5) 3_655 . ?
O4 V1 O3 99.3(3) . 3_655 ?
O4 V1 O3 96.3(3) 3_655 3_655 ?
O4 V1 O3 96.3(3) . . ?
O4 V1 O3 99.3(3) 3_655 . ?
O3 V1 Sr1 46.8(2) 3_655 2_664 ?
O3 V1 Sr1 111.3(2) 3_655 2_564 ?
O3 V1 Sr1 46.8(2) . 2_564 ?
O3 V1 Sr1 102.7(2) . 5_666 ?
O3 V1 Sr1 111.3(2) . 2_664 ?
O3 V1 Sr1 102.7(2) 3_655 5_666 ?
O3 V1 O3 154.6(4) 3_655 . ?
Sr1 F1 Sr1 143.2(4) 2_664 2_564 ?
V1 F1 Sr1 108.40(18) . 2_564 ?
V1 F1 Sr1 108.40(18) . 2_664 ?
V1 O4 Sr1 99.9(3) . 5_666 ?
I1 O3 Sr1 130.1(3) . 2_564 ?
I1 O3 V1 126.7(4) . . ?
V1 O3 Sr1 102.7(3) . 2_564 ?
I1 O2 Sr1 140.0(4) . 5_666 ?
I1 O1 Sr1 140.9(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
Sr1 V1 O4 Sr1 120.3(3) 2_664 . . 5_666 ?
Sr1 V1 O4 Sr1 -148.29(17) 2_564 . . 5_666 ?
F1 V1 O4 Sr1 180.000(1) . . . 5_666 ?
O4 V1 O4 Sr1 0.000(1) 3_655 . . 5_666 ?
O3 I1 O2 Sr1 19.7(6) . . . 5_666 ?
O3 I1 O1 Sr1 -175.3(7) . . . . ?
O3 V1 O4 Sr1 98.9(3) 3_655 . . 5_666 ?
O3 V1 O4 Sr1 -101.2(3) . . . 5_666 ?
O2 I1 O3 Sr1 140.5(4) . . . 2_564 ?
O2 I1 O3 V1 -29.3(6) . . . . ?
O2 I1 O1 Sr1 -75.4(7) . . . . ?
O1 I1 O3 Sr1 -117.1(5) . . . 2_564 ?
O1 I1 O3 V1 73.2(6) . . . . ?
O1 I1 O2 Sr1 -79.3(6) . . . 5_666 ?

_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 4.488
_oxdiff_exptl_absorpt_empirical_full_min 0.525
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2299804'
loop_
_audit_author_name
_audit_author_address
'yu huang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Sr3F2(VO2F4)(IO3)
_chemical_formula_moiety         'F6 I O5 Sr3 V'
_chemical_formula_sum            'F6 I O5 Sr3 V'
_chemical_formula_weight         634.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sr V I OF'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   20.681(4)
_cell_length_b                   5.4749(7)
_cell_length_c                   16.686(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.362(16)
_cell_angle_gamma                90
_cell_volume                     1858.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1094
_cell_measurement_temperature    295.15(10)
_cell_measurement_theta_max      29.1080
_cell_measurement_theta_min      3.7940
_shelx_estimated_absorpt_T_max   0.248
_shelx_estimated_absorpt_T_min   0.099
_exptl_absorpt_coefficient_mu    21.523
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.251
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
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            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
19 5 7 0.0516
-9 4 -18 0.0434
-13 4 -14 0.0446
27 3 -2 0.0549
24 4 -10 0.0491
26 -3 -10 0.0824
19 3 -18 0.0469
-15 6 7 0.0588
14 3 -20 0.0427
-9 7 9 0.0569
-6 -7 11 0.0323
4 4 -20 0.0399
5 6 13 0.0622
-4 5 -17 0.0391
-14 5 -10 0.0435
28 1 0 0.0608
-22 5 -2 0.0586
28 1 -8 0.0579
-3 8 2 0.0466
-1 7 9 0.0515
9 2 -22 0.0503

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
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
18.8764 4.9770 6.6858 -0.8482 -0.0684 0.5253
-8.6108 3.6795 -17.9336 0.6987 0.0543 0.7134
-13.2409 4.3106 -14.1609 0.6644 0.2745 0.6952
27.3466 2.6251 -2.4028 -0.6731 -0.5770 0.4627
24.1240 3.7021 -10.2826 -0.3625 -0.5953 0.7171
26.3193 -2.6601 -9.6690 -0.2326 -0.9725 -0.0091
19.4258 2.5962 -18.2290 0.0567 -0.6940 0.7178
-15.2592 6.3744 6.9626 -0.0662 0.8452 0.5304
13.8964 3.1418 -20.0661 0.2367 -0.5659 0.7898
-8.8150 6.8717 9.1109 -0.3126 0.7558 0.5753
-6.0230 -6.7605 11.0162 -0.0075 0.0058 -1.0000
3.8916 4.0007 -20.1393 0.4566 -0.2774 0.8453
4.7261 6.1071 12.9567 -0.7497 0.4596 0.4761
-4.1415 5.0347 -16.6579 0.5026 0.0415 0.8635
-14.2984 5.4035 -9.9476 0.5128 0.4403 0.7370
28.2236 1.4937 -0.4291 -0.7249 -0.6196 0.3011
-22.4559 4.6169 -1.7944 0.4624 0.7574 0.4609
28.4690 1.1805 -7.5886 -0.4789 -0.7819 0.3991
-3.4150 7.6561 1.6120 -0.2167 0.5187 0.8270
-1.1676 7.1736 8.6426 -0.4938 0.5757 0.6517
9.0459 2.3082 -22.2110 0.4547 -0.5332 0.7134

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4077
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.096
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.15(10)
_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 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  69.00   1.00    5.75    --   10.46  19.00-150.00   80
  2  ω     -9.00  85.00   1.00    5.75    --   10.46  38.00 -90.00   94
;
_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      -0.0244972000
_diffrn_orient_matrix_UB_12      -0.0321200000
_diffrn_orient_matrix_UB_13      -0.0337879000
_diffrn_orient_matrix_UB_21      -0.0244464000
_diffrn_orient_matrix_UB_22      0.0527401000
_diffrn_orient_matrix_UB_23      0.0195287000
_diffrn_orient_matrix_UB_31      0.0043626000
_diffrn_orient_matrix_UB_32      0.1138617000
_diffrn_orient_matrix_UB_33      -0.0185106000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                1332
_reflns_number_total             2010
_reflns_odcompleteness_completeness 98.45
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.331
_refine_ls_extinction_coef       0.00014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      0.982
_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)+(0.0365P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.49550(3) 0.02888(11) 0.63162(4) 0.0147(2) Uani 1 1 d . . . . .
Sr1 Sr 0.59693(5) 0.50125(15) 0.52330(5) 0.0133(3) Uani 1 1 d . . . . .
Sr2 Sr 0.68779(5) 0.98783(15) 0.67399(5) 0.0146(3) Uani 1 1 d . . . . .
Sr3 Sr 0.70218(5) 1.00028(15) 0.42568(5) 0.0137(3) Uani 1 1 d . . . . .
V1 V 0.87371(10) 0.9611(3) 0.71952(10) 0.0148(4) Uani 1 1 d . . . . .
F1 F 0.6964(3) 0.2471(10) 0.5486(3) 0.0194(14) Uani 1 1 d . . . . .
F2 F 0.6969(3) 0.7538(9) 0.5479(3) 0.0172(14) Uani 1 1 d . . . . .
F3 F 0.7856(3) 0.7352(9) 0.6993(3) 0.0166(13) Uani 1 1 d . . . . .
F4 F 0.8016(3) 1.2154(10) 0.6925(3) 0.0214(15) Uani 1 1 d . . . . .
F5 F 0.8504(3) 0.9829(10) 0.8249(3) 0.0254(15) Uani 1 1 d . . . . .
F6 F 0.8596(3) 0.9169(11) 0.6049(3) 0.0293(16) Uani 1 1 d . . . . .
O1 O 0.4998(4) 0.3177(11) 0.5808(4) 0.0245(19) Uani 1 1 d . . . . .
O2 O 0.4258(3) -0.1011(12) 0.5652(4) 0.0210(17) Uani 1 1 d . . . . .
O3 O 0.5653(4) -0.1125(12) 0.6005(4) 0.0225(18) Uani 1 1 d . . . . .
O4 O 0.9107(4) 0.6881(11) 0.7426(4) 0.0260(19) Uani 1 1 d . . . . .
O5 O 0.9329(4) 1.1545(13) 0.7302(4) 0.033(2) 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
I1 Sr1 3.8957(11) 5_666 ?
I1 Sr1 3.9647(12) . ?
I1 Sr2 3.9184(14) 1_545 ?
I1 O1 1.804(6) . ?
I1 O2 1.798(6) . ?
I1 O3 1.794(7) . ?
Sr1 Sr1 3.944(2) 5_666 ?
Sr1 Sr2 3.9051(13) . ?
Sr1 F1 2.457(6) . ?
Sr1 F2 2.460(6) . ?
Sr1 F5 2.573(5) 4_646 ?
Sr1 F6 2.506(6) 7_666 ?
Sr1 O1 2.581(8) . ?
Sr1 O1 2.598(7) 5_666 ?
Sr1 O2 2.637(6) 5_656 ?
Sr1 O3 2.620(7) 1_565 ?
Sr2 V1 3.508(2) 4_656 ?
Sr2 V1 3.729(2) 4_646 ?
Sr2 F1 2.561(5) 1_565 ?
Sr2 F2 2.499(5) . ?
Sr2 F3 2.425(6) . ?
Sr2 F3 2.488(5) 4_656 ?
Sr2 F4 2.656(5) 4_646 ?
Sr2 F4 2.631(6) . ?
Sr2 F5 2.824(5) 4_656 ?
Sr2 F5 2.876(6) 4_646 ?
Sr2 O3 2.666(7) 1_565 ?
Sr2 O4 2.882(8) 4_656 ?
Sr3 Sr3 3.9719(17) 7_676 ?
Sr3 Sr3 3.9761(18) 7_666 ?
Sr3 V1 3.9573(19) 7_676 ?
Sr3 V1 3.6533(19) 7_666 ?
Sr3 F1 2.484(6) 7_666 ?
Sr3 F1 2.477(5) 1_565 ?
Sr3 F2 2.464(5) . ?
Sr3 F2 2.481(5) 7_666 ?
Sr3 F3 2.503(5) 7_666 ?
Sr3 F4 2.503(5) 7_676 ?
Sr3 F6 2.622(6) 7_666 ?
Sr3 O2 2.735(7) 5_666 ?
V1 F3 2.177(6) . ?
V1 F4 2.031(6) . ?
V1 F5 1.908(6) . ?
V1 F6 1.898(5) . ?
V1 O4 1.692(6) . ?
V1 O5 1.603(8) . ?

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
Sr1 I1 Sr1 60.23(3) 5_666 . ?
Sr1 I1 Sr2 121.24(3) 5_666 1_545 ?
Sr2 I1 Sr1 61.10(2) 1_545 . ?
O1 I1 Sr1 33.8(2) . 5_666 ?
O1 I1 Sr1 30.6(3) . . ?
O1 I1 Sr2 90.1(2) . 1_545 ?
O2 I1 Sr1 114.1(2) . . ?
O2 I1 Sr1 67.0(2) . 5_666 ?
O2 I1 Sr2 139.7(2) . 1_545 ?
O2 I1 O1 99.1(3) . . ?
O3 I1 Sr1 68.3(2) . . ?
O3 I1 Sr1 114.6(2) . 5_666 ?
O3 I1 Sr2 35.4(2) . 1_545 ?
O3 I1 O1 97.6(3) . . ?
O3 I1 O2 104.3(3) . . ?
I1 Sr1 I1 119.77(3) 5_666 . ?
I1 Sr1 Sr1 60.75(3) 5_666 5_666 ?
I1 Sr1 Sr2 95.66(3) 5_666 . ?
Sr1 Sr1 I1 59.02(3) 5_666 . ?
Sr2 Sr1 I1 112.60(3) . . ?
Sr2 Sr1 Sr1 118.92(4) . 5_666 ?
F1 Sr1 I1 92.74(13) . . ?
F1 Sr1 I1 141.61(13) . 5_666 ?
F1 Sr1 Sr1 145.30(13) . 5_666 ?
F1 Sr1 Sr2 89.12(12) . . ?
F1 Sr1 F2 68.70(19) . . ?
F1 Sr1 F5 67.40(18) . 4_646 ?
F1 Sr1 F6 80.2(2) . 7_666 ?
F1 Sr1 O1 148.3(2) . 5_666 ?
F1 Sr1 O1 113.6(2) . . ?
F1 Sr1 O2 71.67(19) . 5_656 ?
F1 Sr1 O3 130.42(19) . 1_565 ?
F2 Sr1 I1 92.12(12) . 5_666 ?
F2 Sr1 I1 142.03(12) . . ?
F2 Sr1 Sr1 146.00(13) . 5_666 ?
F2 Sr1 Sr2 38.40(12) . . ?
F2 Sr1 F5 70.33(18) . 4_646 ?
F2 Sr1 F6 67.79(18) . 7_666 ?
F2 Sr1 O1 114.85(19) . 5_666 ?
F2 Sr1 O1 147.57(19) . . ?
F2 Sr1 O2 128.4(2) . 5_656 ?
F2 Sr1 O3 75.0(2) . 1_565 ?
F5 Sr1 I1 71.98(14) 4_646 . ?
F5 Sr1 I1 138.53(12) 4_646 5_666 ?
F5 Sr1 Sr1 115.41(15) 4_646 5_666 ?
F5 Sr1 Sr2 47.42(12) 4_646 . ?
F5 Sr1 O1 80.7(2) 4_646 . ?
F5 Sr1 O1 144.3(2) 4_646 5_666 ?
F5 Sr1 O2 121.36(19) 4_646 5_656 ?
F5 Sr1 O3 69.29(18) 4_646 1_565 ?
F6 Sr1 I1 143.75(13) 7_666 . ?
F6 Sr1 I1 61.59(15) 7_666 5_666 ?
F6 Sr1 Sr1 109.92(15) 7_666 5_666 ?
F6 Sr1 Sr2 102.86(13) 7_666 . ?
F6 Sr1 F5 134.0(2) 7_666 4_646 ?
F6 Sr1 O1 144.1(2) 7_666 . ?
F6 Sr1 O1 73.3(2) 7_666 5_666 ?
F6 Sr1 O2 74.1(2) 7_666 5_656 ?
F6 Sr1 O3 115.8(2) 7_666 1_565 ?
O1 Sr1 I1 22.72(15) 5_666 5_666 ?
O1 Sr1 I1 20.85(14) . . ?
O1 Sr1 I1 100.48(15) . 5_666 ?
O1 Sr1 I1 98.44(16) 5_666 . ?
O1 Sr1 Sr1 40.23(17) 5_666 5_666 ?
O1 Sr1 Sr1 40.55(14) . 5_666 ?
O1 Sr1 Sr2 113.18(14) 5_666 . ?
O1 Sr1 Sr2 110.05(15) . . ?
O1 Sr1 O1 80.8(2) . 5_666 ?
O1 Sr1 O2 84.5(2) 5_666 5_656 ?
O1 Sr1 O2 79.2(2) . 5_656 ?
O1 Sr1 O3 77.9(2) 5_666 1_565 ?
O1 Sr1 O3 81.4(2) . 1_565 ?
O2 Sr1 I1 99.20(14) 5_656 5_666 ?
O2 Sr1 I1 69.98(16) 5_656 . ?
O2 Sr1 Sr1 79.27(16) 5_656 5_666 ?
O2 Sr1 Sr2 160.78(15) 5_656 . ?
O3 Sr1 I1 69.94(14) 1_565 5_666 ?
O3 Sr1 I1 95.90(16) 1_565 . ?
O3 Sr1 Sr1 76.39(16) 1_565 5_666 ?
O3 Sr1 Sr2 42.83(16) 1_565 . ?
O3 Sr1 O2 155.6(2) 1_565 5_656 ?
V1 Sr2 V1 98.28(5) 4_656 4_646 ?
F1 Sr2 V1 153.88(12) 1_565 4_646 ?
F1 Sr2 V1 95.13(12) 1_565 4_656 ?
F1 Sr2 F4 171.36(19) 1_565 4_646 ?
F1 Sr2 F4 68.98(17) 1_565 . ?
F1 Sr2 F5 126.71(15) 1_565 4_646 ?
F1 Sr2 F5 62.25(17) 1_565 4_656 ?
F1 Sr2 O3 86.49(19) 1_565 1_565 ?
F1 Sr2 O4 110.05(19) 1_565 4_656 ?
F2 Sr2 V1 153.43(12) . 4_656 ?
F2 Sr2 V1 95.08(13) . 4_646 ?
F2 Sr2 F1 64.50(18) . 1_565 ?
F2 Sr2 F4 114.23(17) . 4_646 ?
F2 Sr2 F4 98.07(18) . . ?
F2 Sr2 F5 64.87(17) . 4_646 ?
F2 Sr2 F5 124.14(16) . 4_656 ?
F2 Sr2 O3 73.5(2) . 1_565 ?
F2 Sr2 O4 140.21(19) . 4_656 ?
F3 Sr2 V1 79.72(14) . 4_646 ?
F3 Sr2 V1 93.34(13) 4_656 4_646 ?
F3 Sr2 V1 134.46(13) . 4_656 ?
F3 Sr2 V1 38.00(13) 4_656 4_656 ?
F3 Sr2 F1 106.24(19) . 1_565 ?
F3 Sr2 F1 110.81(18) 4_656 1_565 ?
F3 Sr2 F2 162.9(2) 4_656 . ?
F3 Sr2 F2 70.56(17) . . ?
F3 Sr2 F3 96.47(13) . 4_656 ?
F3 Sr2 F4 63.19(18) . . ?
F3 Sr2 F4 67.72(17) 4_656 4_646 ?
F3 Sr2 F4 65.54(19) 4_656 . ?
F3 Sr2 F4 65.98(19) . 4_646 ?
F3 Sr2 F5 140.53(18) . 4_656 ?
F3 Sr2 F5 70.87(18) . 4_646 ?
F3 Sr2 F5 59.40(15) 4_656 4_656 ?
F3 Sr2 F5 122.46(16) 4_656 4_646 ?
F3 Sr2 O3 131.1(2) . 1_565 ?
F3 Sr2 O3 123.3(2) 4_656 1_565 ?
F3 Sr2 O4 140.63(19) . 4_656 ?
F3 Sr2 O4 56.62(19) 4_656 4_656 ?
F4 Sr2 V1 133.21(12) . 4_646 ?
F4 Sr2 V1 31.82(12) 4_646 4_646 ?
F4 Sr2 V1 88.45(13) 4_646 4_656 ?
F4 Sr2 V1 89.35(13) . 4_656 ?
F4 Sr2 F4 103.28(13) . 4_646 ?
F4 Sr2 F5 77.88(18) . 4_656 ?
F4 Sr2 F5 134.06(17) . 4_646 ?
F4 Sr2 F5 55.69(15) 4_646 4_646 ?
F4 Sr2 F5 120.95(16) 4_646 4_656 ?
F4 Sr2 O3 155.17(18) . 1_565 ?
F4 Sr2 O3 101.45(19) 4_646 1_565 ?
F4 Sr2 O4 117.24(18) . 4_656 ?
F4 Sr2 O4 76.59(19) 4_646 4_656 ?
F5 Sr2 V1 32.88(12) 4_656 4_656 ?
F5 Sr2 V1 128.25(14) 4_656 4_646 ?
F5 Sr2 V1 125.57(13) 4_646 4_656 ?
F5 Sr2 V1 30.22(11) 4_646 4_646 ?
F5 Sr2 F5 147.7(3) 4_656 4_646 ?
F5 Sr2 O4 98.26(19) 4_646 4_656 ?
F5 Sr2 O4 53.76(18) 4_656 4_656 ?
O3 Sr2 V1 89.08(15) 1_565 4_656 ?
O3 Sr2 V1 71.48(14) 1_565 4_646 ?
O3 Sr2 F5 87.53(19) 1_565 4_656 ?
O3 Sr2 F5 64.25(18) 1_565 4_646 ?
O3 Sr2 O4 66.7(2) 1_565 4_656 ?
O4 Sr2 V1 74.51(14) 4_656 4_646 ?
O4 Sr2 V1 28.62(13) 4_656 4_656 ?
Sr3 Sr3 Sr3 87.08(4) 7_676 7_666 ?
V1 Sr3 Sr3 92.48(4) 7_666 7_666 ?
V1 Sr3 Sr3 175.16(6) 7_666 7_676 ?
V1 Sr3 Sr3 173.46(5) 7_676 7_666 ?
V1 Sr3 Sr3 88.13(4) 7_676 7_676 ?
V1 Sr3 V1 91.92(4) 7_666 7_676 ?
F1 Sr3 Sr3 36.74(12) 7_666 7_676 ?
F1 Sr3 Sr3 87.25(12) 1_565 7_666 ?
F1 Sr3 Sr3 88.06(13) 7_666 7_666 ?
F1 Sr3 Sr3 36.87(14) 1_565 7_676 ?
F1 Sr3 V1 85.43(12) 7_666 7_676 ?
F1 Sr3 V1 91.58(13) 1_565 7_676 ?
F1 Sr3 V1 147.95(14) 1_565 7_666 ?
F1 Sr3 V1 138.44(13) 7_666 7_666 ?
F1 Sr3 F1 73.6(2) 1_565 7_666 ?
F1 Sr3 F2 108.85(17) 1_565 7_666 ?
F1 Sr3 F3 176.5(2) 1_565 7_666 ?
F1 Sr3 F3 102.86(19) 7_666 7_666 ?
F1 Sr3 F4 72.26(18) 7_666 7_676 ?
F1 Sr3 F4 108.31(18) 1_565 7_676 ?
F1 Sr3 F6 152.3(2) 7_666 7_666 ?
F1 Sr3 F6 122.84(19) 1_565 7_666 ?
F1 Sr3 O2 69.69(18) 1_565 5_666 ?
F1 Sr3 O2 132.33(19) 7_666 5_666 ?
F2 Sr3 Sr3 88.09(12) 7_666 7_676 ?
F2 Sr3 Sr3 36.34(12) 7_666 7_666 ?
F2 Sr3 Sr3 87.20(12) . 7_676 ?
F2 Sr3 Sr3 36.62(13) . 7_666 ?
F2 Sr3 V1 147.46(14) . 7_676 ?
F2 Sr3 V1 139.02(13) 7_666 7_676 ?
F2 Sr3 V1 95.32(12) . 7_666 ?
F2 Sr3 V1 88.70(12) 7_666 7_666 ?
F2 Sr3 F1 67.95(19) 7_666 7_666 ?
F2 Sr3 F1 108.86(17) . 7_666 ?
F2 Sr3 F1 66.26(19) . 1_565 ?
F2 Sr3 F2 73.0(2) . 7_666 ?
F2 Sr3 F3 115.70(17) . 7_666 ?
F2 Sr3 F3 69.61(17) 7_666 7_666 ?
F2 Sr3 F4 173.27(19) . 7_676 ?
F2 Sr3 F4 113.23(19) 7_666 7_676 ?
F2 Sr3 F6 84.87(19) 7_666 7_666 ?
F2 Sr3 F6 65.90(17) . 7_666 ?
F2 Sr3 O2 83.0(2) . 5_666 ?
F2 Sr3 O2 153.5(2) 7_666 5_666 ?
F3 Sr3 Sr3 92.95(12) 7_666 7_666 ?
F3 Sr3 Sr3 139.60(14) 7_666 7_676 ?
F3 Sr3 V1 87.82(12) 7_666 7_676 ?
F3 Sr3 V1 35.59(14) 7_666 7_666 ?
F3 Sr3 F4 69.94(18) 7_666 7_676 ?
F3 Sr3 F6 60.49(18) 7_666 7_666 ?
F3 Sr3 O2 113.18(19) 7_666 5_666 ?
F4 Sr3 Sr3 149.49(15) 7_676 7_666 ?
F4 Sr3 Sr3 90.31(13) 7_676 7_676 ?
F4 Sr3 V1 87.63(13) 7_676 7_666 ?
F4 Sr3 V1 26.04(14) 7_676 7_676 ?
F4 Sr3 F6 116.32(17) 7_676 7_666 ?
F4 Sr3 O2 91.4(2) 7_676 5_666 ?
F6 Sr3 Sr3 72.01(13) 7_666 7_666 ?
F6 Sr3 Sr3 153.09(12) 7_666 7_676 ?
F6 Sr3 V1 113.85(14) 7_666 7_676 ?
F6 Sr3 V1 29.82(12) 7_666 7_666 ?
F6 Sr3 O2 75.2(2) 7_666 5_666 ?
O2 Sr3 Sr3 118.84(15) 5_666 7_666 ?
O2 Sr3 Sr3 101.81(14) 5_666 7_676 ?
O2 Sr3 V1 66.56(14) 5_666 7_676 ?
O2 Sr3 V1 82.62(14) 5_666 7_666 ?
Sr2 V1 Sr2 71.48(4) 4_646 . ?
Sr2 V1 Sr2 69.18(4) 4_656 . ?
Sr2 V1 Sr2 98.28(5) 4_646 4_656 ?
Sr2 V1 Sr3 70.94(4) 4_646 7_666 ?
Sr2 V1 Sr3 136.10(6) 4_646 7_676 ?
Sr2 V1 Sr3 65.40(3) 4_656 7_676 ?
Sr2 V1 Sr3 64.64(4) . 7_676 ?
Sr3 V1 Sr2 135.08(6) 7_666 4_656 ?
Sr3 V1 Sr2 66.04(4) 7_666 . ?
Sr3 V1 Sr3 91.92(4) 7_666 7_676 ?
F3 V1 Sr2 44.70(14) . 4_646 ?
F3 V1 Sr2 99.53(17) . 4_656 ?
F3 V1 Sr2 36.84(15) . . ?
F3 V1 Sr3 42.00(15) . 7_666 ?
F3 V1 Sr3 95.73(15) . 7_676 ?
F4 V1 Sr2 107.44(18) . 4_646 ?
F4 V1 Sr2 41.40(17) . . ?
F4 V1 Sr2 43.58(15) . 4_656 ?
F4 V1 Sr3 96.67(17) . 7_666 ?
F4 V1 Sr3 32.75(16) . 7_676 ?
F4 V1 F3 78.1(2) . . ?
F5 V1 Sr2 49.34(17) . 4_656 ?
F5 V1 Sr2 76.52(19) . . ?
F5 V1 Sr2 53.47(17) . 4_646 ?
F5 V1 Sr3 120.30(18) . 7_666 ?
F5 V1 Sr3 112.30(18) . 7_676 ?
F5 V1 F3 80.5(2) . . ?
F5 V1 F4 82.2(2) . . ?
F6 V1 Sr2 125.1(2) . 4_656 ?
F6 V1 Sr2 80.5(2) . . ?
F6 V1 Sr2 114.33(19) . 4_646 ?
F6 V1 Sr3 60.38(19) . 7_676 ?
F6 V1 Sr3 43.39(18) . 7_666 ?
F6 V1 F3 78.4(2) . . ?
F6 V1 F4 83.7(3) . . ?
F6 V1 F5 156.6(3) . . ?
O4 V1 Sr2 54.7(3) . 4_646 ?
O4 V1 Sr2 138.9(3) . 4_656 ?
O4 V1 Sr2 118.7(3) . . ?
O4 V1 Sr3 70.3(2) . 7_666 ?
O4 V1 Sr3 155.7(3) . 7_676 ?
O4 V1 F3 82.2(3) . . ?
O4 V1 F4 160.1(3) . . ?
O4 V1 F5 91.4(3) . . ?
O4 V1 F6 95.7(3) . . ?
O5 V1 Sr2 140.4(3) . 4_646 ?
O5 V1 Sr2 75.8(3) . 4_656 ?
O5 V1 Sr2 136.4(3) . . ?
O5 V1 Sr3 139.4(3) . 7_666 ?
O5 V1 Sr3 77.7(3) . 7_676 ?
O5 V1 F3 173.1(3) . . ?
O5 V1 F4 95.0(3) . . ?
O5 V1 F5 99.8(3) . . ?
O5 V1 F6 100.0(3) . . ?
O5 V1 O4 104.7(4) . . ?
Sr1 F1 Sr2 106.0(2) . 1_545 ?
Sr1 F1 Sr3 109.28(19) . 1_545 ?
Sr1 F1 Sr3 111.7(2) . 7_666 ?
Sr3 F1 Sr2 113.3(2) 1_545 1_545 ?
Sr3 F1 Sr2 110.38(19) 7_666 1_545 ?
Sr3 F1 Sr3 106.4(2) 1_545 7_666 ?
Sr1 F2 Sr2 103.9(2) . . ?
Sr1 F2 Sr3 109.29(18) . . ?
Sr1 F2 Sr3 111.7(2) . 7_666 ?
Sr3 F2 Sr2 109.07(18) 7_666 . ?
Sr3 F2 Sr2 115.9(2) . . ?
Sr3 F2 Sr3 107.0(2) . 7_666 ?
Sr2 F3 Sr2 120.6(2) . 4_646 ?
Sr2 F3 Sr3 112.8(2) 4_646 7_666 ?
Sr2 F3 Sr3 110.76(19) . 7_666 ?
V1 F3 Sr2 97.3(2) . 4_646 ?
V1 F3 Sr2 110.6(2) . . ?
V1 F3 Sr3 102.4(2) . 7_666 ?
Sr2 F4 Sr2 107.6(2) . 4_656 ?
Sr3 F4 Sr2 107.6(2) 7_676 . ?
Sr3 F4 Sr2 107.33(19) 7_676 4_656 ?
V1 F4 Sr2 104.6(2) . 4_656 ?
V1 F4 Sr2 107.9(2) . . ?
V1 F4 Sr3 121.2(3) . 7_676 ?
Sr1 F5 Sr2 91.38(16) 4_656 4_656 ?
Sr1 F5 Sr2 95.76(17) 4_656 4_646 ?
Sr2 F5 Sr2 147.7(3) 4_646 4_656 ?
V1 F5 Sr1 141.0(3) . 4_656 ?
V1 F5 Sr2 93.6(2) . 4_646 ?
V1 F5 Sr2 100.4(2) . 4_656 ?
Sr1 F6 Sr3 103.10(19) 7_666 7_666 ?
V1 F6 Sr1 145.4(3) . 7_666 ?
V1 F6 Sr3 106.8(2) . 7_666 ?
I1 O1 Sr1 128.5(4) . . ?
I1 O1 Sr1 123.5(3) . 5_666 ?
Sr1 O1 Sr1 99.2(2) . 5_666 ?
I1 O2 Sr1 135.8(3) . 5_656 ?
I1 O2 Sr3 124.2(3) . 5_666 ?
Sr1 O2 Sr3 97.0(2) 5_656 5_666 ?
I1 O3 Sr1 140.9(4) . 1_545 ?
I1 O3 Sr2 121.7(3) . 1_545 ?
Sr1 O3 Sr2 95.2(2) 1_545 1_545 ?
V1 O4 Sr2 96.7(3) . 4_646 ?

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
Sr1 I1 O1 Sr1 -140.6(6) 5_666 . . . ?
Sr1 I1 O1 Sr1 140.6(6) . . . 5_666 ?
Sr1 I1 O2 Sr1 133.2(5) 5_666 . . 5_656 ?
Sr1 I1 O2 Sr1 94.5(4) . . . 5_656 ?
Sr1 I1 O2 Sr3 -71.5(3) 5_666 . . 5_666 ?
Sr1 I1 O2 Sr3 -110.2(3) . . . 5_666 ?
Sr1 I1 O3 Sr1 -131.6(5) . . . 1_545 ?
Sr1 I1 O3 Sr1 -91.9(5) 5_666 . . 1_545 ?
Sr1 I1 O3 Sr2 70.2(3) . . . 1_545 ?
Sr1 I1 O3 Sr2 109.8(3) 5_666 . . 1_545 ?
Sr2 I1 O1 Sr1 158.5(3) 1_545 . . 5_666 ?
Sr2 I1 O1 Sr1 17.9(3) 1_545 . . . ?
Sr2 I1 O2 Sr1 21.4(7) 1_545 . . 5_656 ?
Sr2 I1 O2 Sr3 176.72(7) 1_545 . . 5_666 ?
Sr2 I1 O3 Sr1 158.2(7) 1_545 . . 1_545 ?
Sr2 V1 F6 Sr1 -149.2(5) 4_646 . . 7_666 ?
Sr2 V1 F6 Sr1 90.1(6) 4_656 . . 7_666 ?
Sr2 V1 F6 Sr1 146.2(6) . . . 7_666 ?
Sr2 V1 F6 Sr3 -0.4(3) 4_646 . . 7_666 ?
Sr2 V1 F6 Sr3 -65.0(2) . . . 7_666 ?
Sr2 V1 F6 Sr3 -121.09(19) 4_656 . . 7_666 ?
Sr2 V1 O4 Sr2 -33.6(3) . . . 4_646 ?
Sr2 V1 O4 Sr2 57.1(4) 4_656 . . 4_646 ?
Sr3 V1 F6 Sr1 -148.8(7) 7_666 . . 7_666 ?
Sr3 V1 F6 Sr1 80.1(5) 7_676 . . 7_666 ?
Sr3 V1 F6 Sr3 -131.1(3) 7_676 . . 7_666 ?
Sr3 V1 O4 Sr2 -80.14(18) 7_666 . . 4_646 ?
Sr3 V1 O4 Sr2 -125.2(6) 7_676 . . 4_646 ?
F3 V1 F6 Sr1 -176.4(6) . . . 7_666 ?
F3 V1 F6 Sr3 -27.5(2) . . . 7_666 ?
F3 V1 O4 Sr2 -38.5(2) . . . 4_646 ?
F4 V1 F6 Sr1 104.5(6) . . . 7_666 ?
F4 V1 F6 Sr3 -106.7(3) . . . 7_666 ?
F4 V1 O4 Sr2 -28.8(10) . . . 4_646 ?
F5 V1 F6 Sr1 157.7(5) . . . 7_666 ?
F5 V1 F6 Sr3 -53.5(7) . . . 7_666 ?
F5 V1 O4 Sr2 41.7(2) . . . 4_646 ?
F6 V1 O4 Sr2 -115.9(3) . . . 4_646 ?
O1 I1 O2 Sr1 122.5(5) . . . 5_656 ?
O1 I1 O2 Sr3 -82.2(4) . . . 5_666 ?
O1 I1 O3 Sr1 -122.5(5) . . . 1_545 ?
O1 I1 O3 Sr2 79.3(4) . . . 1_545 ?
O2 I1 O1 Sr1 17.9(5) . . . 5_666 ?
O2 I1 O1 Sr1 -122.7(4) . . . . ?
O2 I1 O3 Sr1 -21.0(6) . . . 1_545 ?
O2 I1 O3 Sr2 -179.2(3) . . . 1_545 ?
O3 I1 O1 Sr1 123.8(4) . . . 5_666 ?
O3 I1 O1 Sr1 -16.7(4) . . . . ?
O3 I1 O2 Sr1 22.1(5) . . . 5_656 ?
O3 I1 O2 Sr3 177.4(3) . . . 5_666 ?
O4 V1 F6 Sr1 -95.5(6) . . . 7_666 ?
O4 V1 F6 Sr3 53.3(4) . . . 7_666 ?
O5 V1 F6 Sr1 10.5(7) . . . 7_666 ?
O5 V1 F6 Sr3 159.3(3) . . . 7_666 ?
O5 V1 O4 Sr2 142.2(3) . . . 4_646 ?

_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 7.366
_oxdiff_exptl_absorpt_empirical_full_min 0.480
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
