# Supplementary Information (SI) 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_Ly_a
_database_code_depnum_ccdc_archive 'CCDC 2356792'
loop_
_audit_author_name
_audit_author_address
'Jiabo Chen'
;Shanghai University
China
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H5 Lu O10'
_chemical_formula_weight         400.06

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_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, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.6112(3)
_cell_length_b                   18.1762(9)
_cell_length_c                   8.3723(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1006.07(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.4327
_cell_measurement_theta_max      30.5525

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.854
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4500
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            8799
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         25.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             919
_reflns_number_gt                915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0071P)²+8.5782P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         919
_refine_ls_number_parameters     76
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_restrained_S_all      1.342
_refine_ls_shift/su_max          0.003
_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
Lu1 Lu 0.500000 0.35723(2) 0.250000 0.00638(18) Uani 1 2 d S T P . .
C3 C 0.2365(19) 0.2437(8) 0.4796(15) 0.0168(19) Uani 1 1 d . U . . .
H3 H 0.220248 0.282346 0.551330 0.020 Uiso 1 1 calc R U . . .
O6 O 0.3214(11) 0.2583(4) 0.3462(8) 0.0179(13) Uani 1 1 d . U . . .
O1 O 0.1756(11) 0.1839(4) 0.5203(9) 0.0169(13) Uani 1 1 d . U . . .
C1 C 1.000000 0.3734(6) 0.250000 0.0174(19) Uani 1 2 d S TU P . .
H1 H 0.999997 0.322241 0.250001 0.021 Uiso 1 2 calc R U P . .
C4 C 1.000000 0.4046(6) 0.750000 0.025(2) Uani 1 2 d S TU P . .
H4 H 0.999997 0.353476 0.750001 0.031 Uiso 1 2 calc R U P . .
O4 O 0.8342(9) 0.4047(3) 0.238(2) 0.0244(16) Uani 1 1 d . U . . .
O5 O 0.494(2) 0.4494(3) 0.4300(7) 0.0249(13) Uani 1 1 d . U . . .
C2 C 0.576(2) 0.500000 0.500000 0.025(3) Uani 1 2 d S TU P . .
H2 H 0.716227 0.499999 0.500003 0.030 Uiso 1 2 calc R U P . .
O2 O 0.8598(14) 0.4390(5) 0.6684(12) 0.042(2) 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
Lu1 O5 2.253(5) 3_655 ?
Lu1 O5 2.253(5) . ?
Lu1 O6 2.296(7) 3_655 ?
Lu1 O6 2.296(7) . ?
Lu1 O1 2.368(7) 6_554 ?
Lu1 O1 2.368(7) 8_556 ?
Lu1 O4 2.374(6) 3_655 ?
Lu1 O4 2.374(6) . ?
C3 O1 1.209(16) . ?
C3 O6 1.278(16) . ?
C3 H3 0.9300 . ?
C1 O4 1.239(8) 3_755 ?
C1 O4 1.239(8) . ?
C1 H1 0.9300 . ?
C4 O2 1.310(10) 3_756 ?
C4 O2 1.310(10) . ?
C4 H4 0.9300 . ?
O5 C2 1.218(11) . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Lu1 O5 84.0(3) 3_655 . ?
O5 Lu1 O6 109.7(3) 3_655 3_655 ?
O5 Lu1 O6 145.6(4) . 3_655 ?
O5 Lu1 O6 145.6(4) 3_655 . ?
O5 Lu1 O6 109.7(3) . . ?
O6 Lu1 O6 77.0(4) 3_655 . ?
O5 Lu1 O1 72.6(3) 3_655 6_554 ?
O5 Lu1 O1 140.3(3) . 6_554 ?
O6 Lu1 O1 73.8(2) 3_655 6_554 ?
O6 Lu1 O1 77.6(2) . 6_554 ?
O5 Lu1 O1 140.3(3) 3_655 8_556 ?
O5 Lu1 O1 72.6(3) . 8_556 ?
O6 Lu1 O1 77.6(2) 3_655 8_556 ?
O6 Lu1 O1 73.8(2) . 8_556 ?
O1 Lu1 O1 143.2(3) 6_554 8_556 ?
O5 Lu1 O4 77.0(5) 3_655 3_655 ?
O5 Lu1 O4 71.6(5) . 3_655 ?
O6 Lu1 O4 141.1(3) 3_655 3_655 ?
O6 Lu1 O4 77.9(3) . 3_655 ?
O1 Lu1 O4 72.1(4) 6_554 3_655 ?
O1 Lu1 O4 122.4(4) 8_556 3_655 ?
O5 Lu1 O4 71.6(5) 3_655 . ?
O5 Lu1 O4 77.0(5) . . ?
O6 Lu1 O4 77.9(3) 3_655 . ?
O6 Lu1 O4 141.1(3) . . ?
O1 Lu1 O4 122.4(4) 6_554 . ?
O1 Lu1 O4 72.1(4) 8_556 . ?
O4 Lu1 O4 137.4(3) 3_655 . ?
O1 C3 O6 125.4(11) . . ?
O1 C3 H3 117.3 . . ?
O6 C3 H3 117.3 . . ?
C3 O6 Lu1 134.0(7) . . ?
C3 O1 Lu1 132.6(7) . 6 ?
O4 C1 O4 125.4(10) 3_755 . ?
O4 C1 H1 117.3 3_755 . ?
O4 C1 H1 117.3 . . ?
O2 C4 O2 123.1(12) 3_756 . ?
O2 C4 H4 118.5 3_756 . ?
O2 C4 H4 118.5 . . ?
C1 O4 Lu1 130.8(6) . . ?
C2 O5 Lu1 151.1(11) . . ?
O5 C2 O5 127.3(18) . 4_566 ?
O5 C2 H2 116.4 . . ?
O5 C2 H2 116.4 4_566 . ?

_refine_diff_density_max         0.865
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.173


_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

