# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_SKGdb_a
_database_code_depnum_ccdc_archive 'CCDC 2250164'
loop_
_audit_author_name
_audit_author_address
'E. Carolina Sanudo'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H13 Gd O6'
_chemical_formula_weight         458.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0122 0.0066 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.0925 4.1305 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   16.401(3)
_cell_length_b                   12.747(3)
_cell_length_c                   7.2570(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.96(3)
_cell_angle_gamma                90
_cell_volume                     1489.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2095
_cell_measurement_theta_min      1.298
_cell_measurement_theta_max      30.427

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    4.779
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XIA2: XSCALE'
_exptl_absorpt_special_details   XSCALE
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.72931
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'XALOC Beamline ALBA Cells'
_diffrn_measurement_device_type  'MD2M (Arinax)'
_diffrn_measurement_method       'Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22666
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.596
_diffrn_reflns_theta_max         29.517
_diffrn_reflns_theta_full        25.950
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             3665
_reflns_number_gt                3466
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'XDS (Kabsch, 1993)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XIA2 (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+2.9943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3665
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Gd1 Gd 0.45127(2) 0.63270(2) 0.56840(2) 0.01356(9) Uani 1 1 d . . . . .
O1 O 0.51127(16) 0.2938(2) 0.7345(3) 0.0173(5) Uani 1 1 d . . . . .
O3 O 0.38047(18) 0.6186(2) 0.8110(4) 0.0200(5) Uani 1 1 d . . . . .
O4 O 0.34278(16) 0.7526(2) 0.9712(4) 0.0207(5) Uani 1 1 d . . . . .
O5 O 0.35016(16) 0.5228(2) 0.4026(4) 0.0212(5) Uani 1 1 d . . . . .
O6 O 0.40262(18) 0.36632(18) 0.3421(4) 0.0173(6) Uani 1 1 d . . . . .
C1 C 0.4777(2) 0.3791(3) 0.7715(5) 0.0170(7) Uani 1 1 d . . . . .
O2 O 0.48931(16) 0.4608(2) 0.6816(3) 0.0177(5) Uani 1 1 d . . . . .
C2 C 0.4225(2) 0.3836(3) 0.9123(5) 0.0191(7) Uani 1 1 d . . . . .
H2A H 0.364315 0.382634 0.847514 0.029 Uiso 1 1 calc R U . . .
H2B H 0.433447 0.448271 0.985892 0.029 Uiso 1 1 calc R U . . .
H2C H 0.433299 0.322865 0.996237 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3263(2) 0.6732(3) 0.8683(4) 0.0187(7) Uani 1 1 d . . . . .
C4 C 0.2361(3) 0.6450(3) 0.8104(5) 0.0221(7) Uani 1 1 d . . . . .
C5 C 0.2128(3) 0.5576(4) 0.6984(6) 0.0307(9) Uani 1 1 d . . . . .
H5 H 0.254054 0.513459 0.663712 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1294(3) 0.5347(5) 0.6374(7) 0.0439(12) Uani 1 1 d . . . . .
H6 H 0.113486 0.474027 0.563246 0.053 Uiso 1 1 calc R U . . .
C7 C 0.0689(3) 0.6010(5) 0.6851(7) 0.0454(12) Uani 1 1 d . . . . .
H7 H 0.011803 0.586152 0.640596 0.054 Uiso 1 1 calc R U . . .
C8 C 0.0916(3) 0.6884(5) 0.7969(6) 0.0383(10) Uani 1 1 d . . . . .
H8 H 0.050221 0.732941 0.829915 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1752(3) 0.7105(4) 0.8604(5) 0.0287(8) Uani 1 1 d . . . . .
H9 H 0.191128 0.770032 0.937636 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3446(2) 0.4331(3) 0.3269(4) 0.0172(6) Uani 1 1 d . . . . .
C11 C 0.2616(2) 0.4040(3) 0.2127(5) 0.0187(6) Uani 1 1 d . . . . .
C12 C 0.2497(2) 0.3074(3) 0.1197(5) 0.0238(7) Uani 1 1 d . . . . .
H12 H 0.294773 0.259939 0.126029 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1715(3) 0.2810(4) 0.0177(5) 0.0286(8) Uani 1 1 d . . . . .
H13 H 0.163426 0.215622 -0.046134 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1058(3) 0.3495(4) 0.0093(6) 0.0336(9) Uani 1 1 d . . . . .
H14 H 0.052522 0.330789 -0.059169 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1174(3) 0.4463(4) 0.1011(6) 0.0330(9) Uani 1 1 d . . . . .
H15 H 0.072060 0.493445 0.094723 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1952(2) 0.4733(3) 0.2014(5) 0.0251(7) Uani 1 1 d . . . . .
H16 H 0.203227 0.539395 0.262775 0.030 Uiso 1 1 calc R 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
Gd1 O3 2.293(3) . ?
Gd1 O4 2.307(3) 4_575 ?
Gd1 O5 2.324(3) . ?
Gd1 O6 2.361(3) 3_666 ?
Gd1 O2 2.381(3) . ?
Gd1 O1 2.511(3) 2_656 ?
Gd1 O2 2.517(2) 3_666 ?
Gd1 O1 2.569(2) 3_666 ?
Gd1 C1 2.925(4) 3_666 ?
Gd1 Gd1 3.9484(7) 3_666 ?
O1 C1 1.270(4) . ?
O3 C3 1.260(4) . ?
O4 C3 1.256(4) . ?
O5 C10 1.264(4) . ?
O6 C10 1.266(4) . ?
C1 O2 1.263(4) . ?
C1 C2 1.490(5) . ?
C3 C4 1.504(5) . ?
C4 C5 1.389(5) . ?
C4 C9 1.401(6) . ?
C5 C6 1.386(6) . ?
C6 C7 1.396(8) . ?
C7 C8 1.387(8) . ?
C8 C9 1.390(6) . ?
C10 C11 1.499(5) . ?
C11 C16 1.393(5) . ?
C11 C12 1.400(5) . ?
C12 C13 1.395(5) . ?
C13 C14 1.378(7) . ?
C14 C15 1.398(7) . ?
C15 C16 1.388(5) . ?

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
O3 Gd1 O4 79.10(10) . 4_575 ?
O3 Gd1 O5 86.25(10) . . ?
O4 Gd1 O5 77.93(10) 4_575 . ?
O3 Gd1 O6 115.13(11) . 3_666 ?
O4 Gd1 O6 139.84(9) 4_575 3_666 ?
O5 Gd1 O6 137.11(9) . 3_666 ?
O3 Gd1 O2 78.50(9) . . ?
O4 Gd1 O2 145.57(9) 4_575 . ?
O5 Gd1 O2 74.82(9) . . ?
O6 Gd1 O2 73.99(8) 3_666 . ?
O3 Gd1 O1 74.43(9) . 2_656 ?
O4 Gd1 O1 75.34(9) 4_575 2_656 ?
O5 Gd1 O1 149.44(8) . 2_656 ?
O6 Gd1 O1 73.34(8) 3_666 2_656 ?
O2 Gd1 O1 122.43(8) . 2_656 ?
O3 Gd1 O2 146.96(9) . 3_666 ?
O4 Gd1 O2 117.49(9) 4_575 3_666 ?
O5 Gd1 O2 71.17(9) . 3_666 ?
O6 Gd1 O2 71.88(9) 3_666 3_666 ?
O2 Gd1 O2 72.59(9) . 3_666 ?
O1 Gd1 O2 135.36(8) 2_656 3_666 ?
O3 Gd1 O1 157.52(9) . 3_666 ?
O4 Gd1 O1 78.66(9) 4_575 3_666 ?
O5 Gd1 O1 92.29(9) . 3_666 ?
O6 Gd1 O1 80.69(9) 3_666 3_666 ?
O2 Gd1 O1 122.75(8) . 3_666 ?
O1 Gd1 O1 96.71(5) 2_656 3_666 ?
O2 Gd1 O1 50.77(8) 3_666 3_666 ?
O3 Gd1 C1 169.88(10) . 3_666 ?
O4 Gd1 C1 100.50(10) 4_575 3_666 ?
O5 Gd1 C1 83.79(10) . 3_666 ?
O6 Gd1 C1 71.71(11) 3_666 3_666 ?
O2 Gd1 C1 97.09(9) . 3_666 ?
O1 Gd1 C1 115.38(9) 2_656 3_666 ?
O2 Gd1 C1 25.45(9) 3_666 3_666 ?
O1 Gd1 C1 25.69(9) 3_666 3_666 ?
O3 Gd1 Gd1 114.46(7) . 3_666 ?
O4 Gd1 Gd1 142.33(7) 4_575 3_666 ?
O5 Gd1 Gd1 68.68(7) . 3_666 ?
O6 Gd1 Gd1 68.62(6) 3_666 3_666 ?
O2 Gd1 Gd1 37.46(6) . 3_666 ?
O1 Gd1 Gd1 140.99(6) 2_656 3_666 ?
O2 Gd1 Gd1 35.13(6) 3_666 3_666 ?
O1 Gd1 Gd1 85.59(6) 3_666 3_666 ?
C1 Gd1 Gd1 59.92(7) 3_666 3_666 ?
C1 O1 Gd1 130.4(2) . 2_646 ?
C1 O1 Gd1 93.0(2) . 3_666 ?
Gd1 O1 Gd1 135.48(10) 2_646 3_666 ?
C3 O3 Gd1 134.6(2) . . ?
C3 O4 Gd1 139.3(2) . 4_576 ?
C10 O5 Gd1 139.1(2) . . ?
C10 O6 Gd1 136.7(2) . 3_666 ?
O2 C1 O1 118.9(4) . . ?
O2 C1 C2 119.6(3) . . ?
O1 C1 C2 121.5(3) . . ?
O2 C1 Gd1 58.89(19) . 3_666 ?
O1 C1 Gd1 61.27(19) . 3_666 ?
C2 C1 Gd1 166.4(3) . 3_666 ?
C1 O2 Gd1 151.9(2) . . ?
C1 O2 Gd1 95.7(2) . 3_666 ?
Gd1 O2 Gd1 107.41(9) . 3_666 ?
O4 C3 O3 123.8(3) . . ?
O4 C3 C4 116.6(3) . . ?
O3 C3 C4 119.6(3) . . ?
C5 C4 C9 120.0(4) . . ?
C5 C4 C3 120.1(4) . . ?
C9 C4 C3 119.8(3) . . ?
C6 C5 C4 120.0(4) . . ?
C5 C6 C7 119.9(5) . . ?
C8 C7 C6 120.5(4) . . ?
C7 C8 C9 119.7(5) . . ?
C8 C9 C4 120.0(4) . . ?
O5 C10 O6 125.4(3) . . ?
O5 C10 C11 116.5(3) . . ?
O6 C10 C11 118.1(3) . . ?
C16 C11 C12 119.6(3) . . ?
C16 C11 C10 119.6(3) . . ?
C12 C11 C10 120.8(3) . . ?
C13 C12 C11 119.9(4) . . ?
C14 C13 C12 120.1(4) . . ?
C13 C14 C15 120.3(4) . . ?
C16 C15 C14 119.8(4) . . ?
C15 C16 C11 120.3(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
Gd1 O1 C1 O2 156.5(2) 2_646 . . . ?
Gd1 O1 C1 O2 -12.9(3) 3_666 . . . ?
Gd1 O1 C1 C2 -26.1(5) 2_646 . . . ?
Gd1 O1 C1 C2 164.6(3) 3_666 . . . ?
Gd1 O1 C1 Gd1 169.4(3) 2_646 . . 3_666 ?
O1 C1 O2 Gd1 158.7(3) . . . . ?
C2 C1 O2 Gd1 -18.8(7) . . . . ?
Gd1 C1 O2 Gd1 145.5(5) 3_666 . . . ?
O1 C1 O2 Gd1 13.2(4) . . . 3_666 ?
C2 C1 O2 Gd1 -164.3(3) . . . 3_666 ?
Gd1 O4 C3 O3 15.6(6) 4_576 . . . ?
Gd1 O4 C3 C4 -163.4(3) 4_576 . . . ?
Gd1 O3 C3 O4 -82.2(4) . . . . ?
Gd1 O3 C3 C4 96.7(4) . . . . ?
O4 C3 C4 C5 -179.3(4) . . . . ?
O3 C3 C4 C5 1.7(5) . . . . ?
O4 C3 C4 C9 4.5(5) . . . . ?
O3 C3 C4 C9 -174.6(3) . . . . ?
C9 C4 C5 C6 -0.5(7) . . . . ?
C3 C4 C5 C6 -176.8(4) . . . . ?
C4 C5 C6 C7 1.5(8) . . . . ?
C5 C6 C7 C8 -1.5(9) . . . . ?
C6 C7 C8 C9 0.6(8) . . . . ?
C7 C8 C9 C4 0.4(7) . . . . ?
C5 C4 C9 C8 -0.4(6) . . . . ?
C3 C4 C9 C8 175.8(4) . . . . ?
Gd1 O5 C10 O6 8.5(6) . . . . ?
Gd1 O5 C10 C11 -172.5(2) . . . . ?
Gd1 O6 C10 O5 -18.1(6) 3_666 . . . ?
Gd1 O6 C10 C11 162.8(2) 3_666 . . . ?
O5 C10 C11 C16 -2.6(5) . . . . ?
O6 C10 C11 C16 176.5(3) . . . . ?
O5 C10 C11 C12 178.5(3) . . . . ?
O6 C10 C11 C12 -2.4(5) . . . . ?
C16 C11 C12 C13 -0.4(5) . . . . ?
C10 C11 C12 C13 178.5(3) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C11 -0.6(7) . . . . ?
C12 C11 C16 C15 0.9(6) . . . . ?
C10 C11 C16 C15 -178.0(4) . . . . ?

_refine_diff_density_max         3.349
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.204



