# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_240830_dyf2_100k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2381122'
loop_
_audit_author_name
_audit_author_address
'Ruixin Guo'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-01 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C4 Dy4 F8 Na4 O12)'
_chemical_formula_sum            'C Dy F2 Na O3'
_chemical_formula_weight         283.50
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   6.3264(5)
_cell_length_b                   6.9952(6)
_cell_length_c                   9.1656(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     405.62(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4204
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.474
_cell_measurement_theta_min      3.664
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    18.469
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0858 before and 0.0499 after correction. The Ratio of minimum to maximum transmission is 0.7979. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_min         3.664
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III C14 detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX4 Photon'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Bruker Incoatec I\ms 3.0'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                623
_reflns_number_total             662
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.338
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.329
_refine_ls_extinction_coef       0.0018(4)
_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   1.100
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.100
_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)+(0.0297P)²+0.6987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0525
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Dy1 Dy 0.01266(3) 0.250000 0.57837(2) 0.00412(12) Uani 1 2 d S T P . .
Na1 Na 0.1719(3) 0.250000 0.2178(2) 0.0110(4) Uani 1 2 d S T P . .
F1 F 0.0418(3) 0.5607(3) 0.6308(2) 0.0072(4) Uani 1 1 d . . . . .
O1 O 0.3680(5) 0.250000 0.6855(4) 0.0087(7) Uani 1 2 d S T P . .
O2 O 0.6582(6) 0.250000 0.5441(4) 0.0104(7) Uani 1 2 d S T P . .
O3 O 0.3372(6) 0.250000 0.4461(4) 0.0085(7) Uani 1 2 d S T P . .
C1 C 0.4601(9) 0.250000 0.5583(6) 0.0062(9) Uani 1 2 d S T P . .


_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
Dy1 Dy1 3.7846(3) 5_556 ?
Dy1 Na1 3.467(2) 6_556 ?
Dy1 Na1 3.455(2) . ?
Dy1 F1 2.355(2) 3_546 ?
Dy1 F1 2.233(2) 7_565 ?
Dy1 F1 2.355(2) 5_566 ?
Dy1 F1 2.233(2) . ?
Dy1 O1 2.453(3) . ?
Dy1 O1 2.350(3) 6_557 ?
Dy1 O2 2.264(4) 1_455 ?
Dy1 O3 2.384(4) . ?
Dy1 C1 2.837(6) . ?
Na1 Na1 3.2178(8) 6_556 ?
Na1 Na1 3.2178(8) 6_656 ?
Na1 F1 2.382(3) 2_564 ?
Na1 F1 2.382(3) 8_655 ?
Na1 F1 2.347(3) 3_546 ?
Na1 F1 2.347(3) 5_566 ?
Na1 O2 2.402(5) 6_556 ?
Na1 O3 2.596(4) 6_556 ?
Na1 O3 2.339(4) . ?
Na1 C1 2.863(6) 6_556 ?
O1 C1 1.303(6) . ?
O2 C1 1.260(6) . ?
O3 C1 1.289(6) . ?

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
Na1 Dy1 Dy1 71.121(10) 6_556 5_556 ?
Na1 Dy1 Dy1 69.464(9) . 5_556 ?
Na1 Dy1 Na1 55.407(13) . 6_556 ?
F1 Dy1 Dy1 35.49(5) 7_565 5_556 ?
F1 Dy1 Dy1 169.89(6) . 5_556 ?
F1 Dy1 Dy1 33.40(5) 3_546 5_556 ?
F1 Dy1 Dy1 101.80(5) 5_566 5_556 ?
F1 Dy1 Na1 43.25(6) 3_546 6_556 ?
F1 Dy1 Na1 102.70(5) 7_565 6_556 ?
F1 Dy1 Na1 100.47(6) 7_565 . ?
F1 Dy1 Na1 43.25(6) 5_566 6_556 ?
F1 Dy1 Na1 100.47(6) . . ?
F1 Dy1 Na1 42.61(6) 3_546 . ?
F1 Dy1 Na1 102.69(5) . 6_556 ?
F1 Dy1 Na1 42.61(6) 5_566 . ?
F1 Dy1 F1 153.36(11) 7_565 . ?
F1 Dy1 F1 137.25(6) . 3_546 ?
F1 Dy1 F1 68.90(9) 7_565 3_546 ?
F1 Dy1 F1 137.25(6) 7_565 5_566 ?
F1 Dy1 F1 68.43(11) 3_546 5_566 ?
F1 Dy1 F1 68.90(9) . 5_566 ?
F1 Dy1 O1 80.69(6) . . ?
F1 Dy1 O1 117.37(8) 5_566 . ?
F1 Dy1 O1 117.37(8) 3_546 . ?
F1 Dy1 O1 80.45(6) 7_565 6_557 ?
F1 Dy1 O1 80.69(6) 7_565 . ?
F1 Dy1 O1 80.45(6) . 6_557 ?
F1 Dy1 O2 96.41(6) 7_565 1_455 ?
F1 Dy1 O2 96.41(6) . 1_455 ?
F1 Dy1 O3 73.27(8) 5_566 . ?
F1 Dy1 O3 73.27(8) 3_546 . ?
F1 Dy1 O3 92.19(6) . . ?
F1 Dy1 O3 92.19(6) 7_565 . ?
F1 Dy1 C1 86.08(6) 7_565 . ?
F1 Dy1 C1 86.08(6) . . ?
F1 Dy1 C1 95.35(10) 5_566 . ?
F1 Dy1 C1 95.35(10) 3_546 . ?
O1 Dy1 Dy1 109.461(18) 6_557 5_556 ?
O1 Dy1 Dy1 100.99(3) . 5_556 ?
O1 Dy1 Na1 174.03(9) 6_557 . ?
O1 Dy1 Na1 96.64(9) . . ?
O1 Dy1 Na1 152.05(9) . 6_556 ?
O1 Dy1 Na1 118.62(9) 6_557 6_556 ?
O1 Dy1 F1 133.84(8) 6_557 3_546 ?
O1 Dy1 F1 133.84(8) 6_557 5_566 ?
O1 Dy1 O1 89.33(6) 6_557 . ?
O1 Dy1 O3 143.48(12) 6_557 . ?
O1 Dy1 C1 116.64(13) 6_557 . ?
O1 Dy1 C1 27.31(13) . . ?
O2 Dy1 Dy1 84.57(4) 1_455 5_556 ?
O2 Dy1 Na1 43.56(10) 1_455 6_556 ?
O2 Dy1 Na1 98.96(10) 1_455 . ?
O2 Dy1 F1 75.05(9) 1_455 3_546 ?
O2 Dy1 F1 75.05(9) 1_455 5_566 ?
O2 Dy1 O1 75.06(13) 1_455 6_557 ?
O2 Dy1 O1 164.39(13) 1_455 . ?
O2 Dy1 O3 141.45(12) 1_455 . ?
O2 Dy1 C1 168.30(14) 1_455 . ?
O3 Dy1 Dy1 80.99(3) . 5_556 ?
O3 Dy1 Na1 97.90(9) . 6_556 ?
O3 Dy1 Na1 42.49(9) . . ?
O3 Dy1 O1 54.15(12) . . ?
O3 Dy1 C1 26.84(13) . . ?
C1 Dy1 Dy1 91.01(4) . 5_556 ?
C1 Dy1 Na1 69.33(11) . . ?
C1 Dy1 Na1 124.74(11) . 6_556 ?
Dy1 Na1 Dy1 158.49(7) . 6_656 ?
Na1 Na1 Dy1 62.48(7) 6_556 . ?
Na1 Na1 Dy1 96.38(9) 6_656 . ?
Na1 Na1 Dy1 62.11(6) 6_656 6_656 ?
Na1 Na1 Dy1 139.03(10) 6_556 6_656 ?
Na1 Na1 Na1 158.86(14) 6_556 6_656 ?
F1 Na1 Dy1 122.83(8) 8_655 . ?
F1 Na1 Dy1 145.22(6) 5_566 6_656 ?
F1 Na1 Dy1 42.81(6) 3_546 . ?
F1 Na1 Dy1 42.66(6) 8_655 6_656 ?
F1 Na1 Dy1 42.81(6) 5_566 . ?
F1 Na1 Dy1 145.22(6) 3_546 6_656 ?
F1 Na1 Dy1 122.83(8) 2_564 . ?
F1 Na1 Dy1 42.66(6) 2_564 6_656 ?
F1 Na1 Na1 47.57(7) 5_566 6_556 ?
F1 Na1 Na1 144.02(7) 8_655 6_556 ?
F1 Na1 Na1 117.24(10) 3_546 6_656 ?
F1 Na1 Na1 47.57(7) 3_546 6_556 ?
F1 Na1 Na1 46.66(6) 2_564 6_656 ?
F1 Na1 Na1 144.02(7) 2_564 6_556 ?
F1 Na1 Na1 46.66(6) 8_655 6_656 ?
F1 Na1 Na1 117.24(10) 5_566 6_656 ?
F1 Na1 F1 108.81(9) 5_566 2_564 ?
F1 Na1 F1 161.81(12) 3_546 2_564 ?
F1 Na1 F1 67.57(12) 2_564 8_655 ?
F1 Na1 F1 68.71(12) 3_546 5_566 ?
F1 Na1 F1 161.81(12) 5_566 8_655 ?
F1 Na1 F1 108.81(9) 3_546 8_655 ?
F1 Na1 O2 124.77(11) 5_566 6_556 ?
F1 Na1 O2 124.77(11) 3_546 6_556 ?
F1 Na1 O2 72.10(10) 8_655 6_556 ?
F1 Na1 O2 72.10(10) 2_564 6_556 ?
F1 Na1 O3 82.67(10) 3_546 6_556 ?
F1 Na1 O3 115.25(10) 2_564 6_556 ?
F1 Na1 O3 82.67(10) 5_566 6_556 ?
F1 Na1 O3 115.25(10) 8_655 6_556 ?
F1 Na1 C1 104.67(12) 5_566 6_556 ?
F1 Na1 C1 93.43(12) 8_655 6_556 ?
F1 Na1 C1 93.43(12) 2_564 6_556 ?
F1 Na1 C1 104.67(12) 3_546 6_556 ?
O2 Na1 Dy1 40.52(9) 6_556 6_656 ?
O2 Na1 Dy1 160.99(12) 6_556 . ?
O2 Na1 Na1 102.63(12) 6_556 6_656 ?
O2 Na1 Na1 98.51(12) 6_556 6_556 ?
O2 Na1 O3 52.58(12) 6_556 6_556 ?
O2 Na1 C1 25.83(13) 6_556 6_556 ?
O3 Na1 Dy1 108.41(10) 6_556 . ?
O3 Na1 Dy1 93.10(10) 6_556 6_656 ?
O3 Na1 Dy1 43.51(9) . . ?
O3 Na1 Dy1 114.98(12) . 6_656 ?
O3 Na1 Na1 45.93(9) 6_556 6_556 ?
O3 Na1 Na1 52.87(11) . 6_656 ?
O3 Na1 Na1 155.22(13) 6_556 6_656 ?
O3 Na1 Na1 105.99(13) . 6_556 ?
O3 Na1 F1 74.25(10) . 5_566 ?
O3 Na1 F1 87.68(11) . 8_655 ?
O3 Na1 F1 87.68(11) . 2_564 ?
O3 Na1 F1 74.25(10) . 3_546 ?
O3 Na1 O2 155.51(15) . 6_556 ?
O3 Na1 O3 151.91(15) . 6_556 ?
O3 Na1 C1 178.67(17) . 6_556 ?
O3 Na1 C1 26.75(13) 6_556 6_556 ?
C1 Na1 Dy1 135.16(13) 6_556 . ?
C1 Na1 Dy1 66.35(12) 6_556 6_656 ?
C1 Na1 Na1 128.46(15) 6_556 6_656 ?
C1 Na1 Na1 72.68(13) 6_556 6_556 ?
Dy1 F1 Dy1 111.10(9) . 5_566 ?
Dy1 F1 Na1 128.96(10) . 5_566 ?
Dy1 F1 Na1 94.08(9) 5_566 2_565 ?
Dy1 F1 Na1 132.53(10) . 2_565 ?
Na1 F1 Dy1 94.58(9) 5_566 5_566 ?
Na1 F1 Na1 85.77(7) 5_566 2_565 ?
Dy1 O1 Dy1 136.51(15) 6_657 . ?
C1 O1 Dy1 93.0(3) . . ?
C1 O1 Dy1 130.5(3) . 6_657 ?
Dy1 O2 Na1 95.92(14) 1_655 6_656 ?
C1 O2 Dy1 166.1(4) . 1_655 ?
C1 O2 Na1 98.0(3) . 6_656 ?
Dy1 O3 Na1 175.21(16) . 6_656 ?
Na1 O3 Dy1 94.00(13) . . ?
Na1 O3 Na1 81.20(11) . 6_656 ?
C1 O3 Dy1 96.5(3) . . ?
C1 O3 Na1 88.2(3) . 6_656 ?
C1 O3 Na1 169.4(3) . . ?
Dy1 C1 Na1 121.61(19) . 6_656 ?
O1 C1 Dy1 59.7(3) . . ?
O1 C1 Na1 178.7(4) . 6_656 ?
O2 C1 Dy1 177.8(4) . . ?
O2 C1 Na1 56.2(3) . 6_656 ?
O2 C1 O1 122.5(5) . . ?
O2 C1 O3 121.2(5) . . ?
O3 C1 Dy1 56.6(3) . . ?
O3 C1 Na1 65.0(3) . 6_656 ?
O3 C1 O1 116.3(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
