# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 2423400'
_audit_update_record             
;
2025-02-12 deposited with the CCDC.	2025-07-01 downloaded from the CCDC.
;
_iucr_compatibility_tag          ?


#==============================================================================

#data_Compound_[Zr6(O)4(OH)6.4(H2O)2.4(TPDC)3.2(BTDZ)1.6](H2O)7

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C96 H79.6 N3.2 O39 S1.6 Zr6'
_chemical_formula_structural     
;
[Zr6 O4 (OH)6.4 (H2O)2.4 (C20H12O4)3.2 (C20H10N2O4S)1.6](H2O)7
;
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C96 H79.6 N3.2 O39 S1.6 Zr6'
_chemical_formula_weight         2500.8
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
_atom_type_scat_source

C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'
S S 'International Tables for Crystallography (Vol. IV)'
Zr Zr 'International Tables for Crystallography (Vol. IV)'

#==============================================================================

# 1.5. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      Cubic
_space_group_name_H-M_alt        Fm-3m
_space_group_name_Hall           ?

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, -y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'-x, -z, -y'
'-x, -z, y'
'-x, -z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'-x, z, -y'
'-x, z, y'
'-x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, y, -z'
'-x, y, z'
'-x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, z'
'-x+1/2, -z, -y+1/2'
'-x+1/2, -z, y+1/2'
'-x+1/2, -z+1/2, -y'
'-x+1/2, -z+1/2, y'
'-x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, y, -z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'-y, -x, -z'
'-y, -x, z'
'-y, -x+1/2, -z+1/2'
'-y, -x+1/2, z+1/2'
'-y, -z, -x'
'-y, -z, x'
'-y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z, -x'
'-y, z, x'
'-y, z+1/2, -x+1/2'
'-y, z+1/2, x+1/2'
'-y, x, -z'
'-y, x, z'
'-y, x+1/2, -z+1/2'
'-y, x+1/2, z+1/2'
'-y+1/2, -x, -z+1/2'
'-y+1/2, -x, z+1/2'
'-y+1/2, -x+1/2, -z'
'-y+1/2, -x+1/2, z'
'-y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'-y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'-y+1/2, z, -x+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, z+1/2, -x'
'-y+1/2, z+1/2, x'
'-y+1/2, x, -z+1/2'
'-y+1/2, x, z+1/2'
'-y+1/2, x+1/2, -z'
'-y+1/2, x+1/2, z'
'-z, -x, -y'
'-z, -x, y'
'-z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, -y, -x'
'-z, -y, x'
'-z, -y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'-z, y, -x'
'-z, y, x'
'-z, y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'-z, x, -y'
'-z, x, y'
'-z, x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, -y, -x+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, -y+1/2, -x'
'-z+1/2, -y+1/2, x'
'-z+1/2, y, -x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, y+1/2, -x'
'-z+1/2, y+1/2, x'
'-z+1/2, x, -y+1/2'
'-z+1/2, x, y+1/2'
'-z+1/2, x+1/2, -y'
'-z+1/2, x+1/2, y'
'z, -x, -y'
'z, -x, y'
'z, -x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'z, -y, -x'
'z, -y, x'
'z, -y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'z, y, -x'
'z, y, x'
'z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'z, x, -y'
'z, x, y'
'z, x+1/2, -y+1/2'
'z, x+1/2, y+1/2'
'z+1/2, -x, -y+1/2'
'z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'z+1/2, -x+1/2, y'
'z+1/2, -y, -x+1/2'
'z+1/2, -y, x+1/2'
'z+1/2, -y+1/2, -x'
'z+1/2, -y+1/2, x'
'z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
'z+1/2, x, -y+1/2'
'z+1/2, x, y+1/2'
'z+1/2, x+1/2, -y'
'z+1/2, x+1/2, y'
'y, -x, -z'
'y, -x, z'
'y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'y, -z, -x'
'y, -z, x'
'y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'y, z, -x'
'y, z, x'
'y, z+1/2, -x+1/2'
'y, z+1/2, x+1/2'
'y, x, -z'
'y, x, z'
'y, x+1/2, -z+1/2'
'y, x+1/2, z+1/2'
'y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'y+1/2, z, -x+1/2'
'y+1/2, z, x+1/2'
'y+1/2, z+1/2, -x'
'y+1/2, z+1/2, x'
'y+1/2, x, -z+1/2'
'y+1/2, x, z+1/2'
'y+1/2, x+1/2, -z'
'y+1/2, x+1/2, z'
'x, -y, -z'
'x, -y, z'
'x, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, -z, -y'
'x, -z, y'
'x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'x, z, -y'
'x, z, y'
'x, z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'x, y, -z'
'x, y, z'
'x, y+1/2, -z+1/2'
'x, y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
'x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'x+1/2, z, -y+1/2'
'x+1/2, z, y+1/2'
'x+1/2, z+1/2, -y'
'x+1/2, z+1/2, y'
'x+1/2, y, -z+1/2'
'x+1/2, y, z+1/2'
'x+1/2, y+1/2, -z'
'x+1/2, y+1/2, z'

_cell_length_a                   32.88228(23)
_cell_length_b                   32.88228(23)
_cell_length_c                   32.88228(23)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35553.78(74)

_cell_formula_units_Z            4
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    0.467
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5022.4

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              20 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              20 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.1 # parallel to 
# scattering vector 
# in reflection                              

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
 packed powder pellet
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  yellow # use ICDD colour descriptions      



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================

# 1.6. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
_diffrn_radiation_type
'Cu K\a'
_diffrn_radiation_wavelength     CuK\a~1~
_diffrn_radiation_monochromator  'Nickel filter'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5101
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        105.0
_pd_meas_2theta_range_inc        0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       'Bruker XRD Commander'
_computing_cell_refinement       'Bruker TOPAS-R V3'
_computing_data_reduction        ?
_computing_structure_solution    'Bruker TOPAS-R V3'
_computing_structure_refinement  'Bruker TOPAS-R V3'
_computing_molecular_graphics    ?
_computing_publication_material  ?

#==============================================================================   

# 1.7. REFINEMENT DATA                                                                                                            

# Use the next field to give any special details about the fitting of the
# powder pattern.




# The next three items are given as text         
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.028
_pd_proc_ls_prof_wR_factor       0.040
_pd_proc_ls_prof_wR_expected     0.007

_refine_special_details          
; 
?                                                                                             
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      1/[Y~i~]
_refine_ls_hydrogen_treatment    fixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        3.5
_pd_proc_2theta_range_max        105.0
_pd_proc_2theta_range_inc        0.02

loop_
_pd_proc_wavelength
1.540562
1.544390

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?


#==============================================================================

# 1.8. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zr Zr 24 0 0 0.077090(82) 1 0.506(76)
O1 O 32 0.03826(19) 0.03826(19) 0.03826(19) 1 2.506(76)
C1 C 48 0.2796758 0 0.2796758 0.7965(32) 2.506(76)
C2 C 192 0.2825419 0.02634599 0.2471338 0.3983(16) 2.506(76)
H1 H 192 0.3590061 0.007536597 0.2728791 0.3983(16) 2.506(76)
H2 H 192 0.4091109 0.007536597 0.3229839 0.3983(16) 2.506(76)
H3 H 192 0.304944 0.04448272 0.2451608 0.3319(13) 2.506(76)
C3 C 48 0.3113192 0 0.3113192 0.7965(32) 2.506(76)
C4 C 192 0.3516625 0.004463736 0.3006517 0.3983(16) 2.506(76)
C5 C 192 0.3813383 0.004463736 0.3303274 0.3983(16) 2.506(76)
C6 C 48 0.3706708 0 0.3706708 0.7965(32) 2.506(76)
C7 C 48 0.4022819 0 0.4022819 0.7965(32) 2.506(76)
O2 O 96 0.4375322 0 0.3928366 0.7965(32) 2.506(76)
S1 S 192 0.3017077 0.07761928 0.19739 0.03319(13) 2.506(76)
N1 N 192 0.3132453 0.05409936 0.2405377 0.06638(26) 2.506(76)
OH O 96 0.43281 0 0.38439 0.2035(32) 2.506(76)
O1w O 192 0.39289(82) 0.16951(87) 0.56166(97) 0.1437(36) 2.506(76)
