# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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 2103802'
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;
_iucr_compatibility_tag          ?

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

#data_Compound_[Zr6O4(OH)4(PhPh)5(TzTz)]Solv        

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C95.1 H86 N7.7 O46.1 S2 Zr6'
_chemical_formula_structural     
;
[Zr6 O4 (OH)4 (C14H8O4)5 (C8H2N2O4S2)](C3H7O)5.7 O8.4
;
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C95.1 H86 N7.7 O46.1 S2 Zr6'
_chemical_formula_weight         2685.8
_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        Pn-3
_space_group_name_Hall           ?

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

_cell_length_a                   26.842(1)
_cell_length_b                   26.842(1)
_cell_length_c                   26.842(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19339(3)

_cell_formula_units_Z            4
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    0.922
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5404.8

# 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              0.2 # 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     'not measured'
_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       'TOPAS-R V3'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS-R V3'
_computing_structure_refinement  '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        0.019
_pd_proc_ls_prof_wR_factor       0.024
_pd_proc_ls_prof_wR_expected     0.012

_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     78
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
# 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          ?
_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        4.0
_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
Zr1 Zr+4 24 0.25617(70) 0.24614(89) 0.15662(29) 1 0.10(20)
O1 O-2 24 0.2940(31) 0.2004(35) 0.2054(39) 1 2.10(12)
O2 O-1 8 0.2025(50) 0.2025(50) 0.2025(50) 1 2.10(12)
C1a C 24 0.02118224 0.2619904 0.01930699 0.8333333 2.10(12)
C2a C 24 0.07048955 0.2656488 0.003910658 0.8333333 2.10(12)
H1a H 24 0.07805486 0.2696416 -0.03043233 0.8333333 2.10(12)
C3a C 24 0.1087276 0.2634652 0.03876354 0.8333333 2.10(12)
H2a H 24 0.1424269 0.2659656 0.02824087 0.8333333 2.10(12)
C4a C 24 0.09765839 0.2576231 0.08901277 0.8333333 2.10(12)
C7a C 24 0.1400229 0.2552038 0.1276268 0.8333333 2.10(12)
O1a O 24 0.1300685 0.2499502 0.1728149 0.8333333 2.10(12)
O2a O 24 0.184364 0.2584938 0.1137811 0.8333333 2.10(12)
C5a C 24 0.04835108 0.2539647 0.1044091 0.8333333 2.10(12)
H3a H 24 0.04078578 0.2499719 0.1387521 0.8333333 2.10(12)
C6a C 24 0.01011301 0.2561483 0.06955622 0.8333333 2.10(12)
H4a H 24 -0.02358623 0.2536479 0.08007889 0.8333333 2.10(12)
C1b C 24 0.4778646 0.2364995 0.01824122 0.8333333 2.10(12)
C2b C 24 0.486397 0.2363301 0.06931776 0.8333333 2.10(12)
H1b H 24 0.5195383 0.2356721 0.08172077 0.8333333 2.10(12)
C3b C 24 0.4464383 0.2371235 0.1022467 0.8333333 2.10(12)
H2b H 24 0.4522698 0.2370077 0.1371551 0.8333333 2.10(12)
C4b C 24 0.3979473 0.2380862 0.08409915 0.8333333 2.10(12)
C7b C 24 0.3536765 0.2389652 0.1205816 0.8333333 2.10(12)
O1b O 24 0.3100694 0.239831 0.1042618 0.8333333 2.10(12)
O2b O 24 0.3613495 0.2388129 0.1665137 0.8333333 2.10(12)
C5b C 24 0.3894149 0.2382556 0.03302261 0.8333333 2.10(12)
H3b H 24 0.3562735 0.2389136 0.02061959 0.8333333 2.10(12)
C6b C 24 0.4293736 0.2374623 9.36506e-005 0.8333333 2.10(12)
H4b H 24 0.4235421 0.237578 -0.03481477 0.8333333 2.10(12)
C1c C 24 0.02547348 0.2608397 0.01319134 0.1666667 2.10(12)
N1c N 24 0.07189987 0.2643082 -0.009484698 0.1666667 2.10(12)
H1c H 24 0.07632832 0.2670394 -0.04449251 0.1666667 2.10(12)
C2c C 24 0.1111926 0.2633769 0.02423266 0.1666667 2.10(12)
H2c H 24 0.145187 0.2654074 0.01459567 0.1666667 2.10(12)
C3c C 24 0.09572423 0.2591748 0.07347406 0.1666667 2.10(12)
S1c S 24 0.03079679 0.2562654 0.07862526 0.1666667 2.10(12)
C4c C 24 0.1282838 0.2569964 0.1206627 0.1666667 2.10(12)
O1c O 24 0.1746672 0.2590689 0.1170641 0.1666667 2.10(12)
O2c O 24 0.1083287 0.2531557 0.1625638 0.1666667 2.10(12)
C1d C 24 0.4866074 0.2331614 0.02532018 0.1666667 2.10(12)
N1d N 24 0.5087222 0.2305831 0.07207411 0.1666667 2.10(12)
H1d H 24 0.5435398 0.2265239 0.07696051 0.1666667 2.10(12)
C2d C 24 0.4747501 0.2345438 0.1109566 0.1666667 2.10(12)
H2d H 24 0.4840051 0.2334648 0.1451004 0.1666667 2.10(12)
C3d C 24 0.4258692 0.2402426 0.09483759 0.1666667 2.10(12)
S1d S 24 0.4213923 0.2407645 0.02979717 0.1666667 2.10(12)
C4d C 24 0.3785495 0.2457593 0.1268072 0.1666667 2.10(12)
O1d O 24 0.3816668 0.2453959 0.1732702 0.1666667 2.10(12)
O2d O 24 0.3370235 0.2506007 0.1062936 0.1666667 2.10(12)
C1s C 24 0.52686 0.2902 0.32031 0.304(16) 2.1
N1s N 24 0.5671353 0.3202202 0.3228028 0.304(16) 2.1
O1s O 24 0.4844084 0.307455 0.3286037 0.304(16) 2.1
H1s H 24 0.5307813 0.2559609 0.3122525 0.304(16) 2.1
C2s C 24 0.5987409 0.3030265 0.3579452 0.304(16) 2.1
C3s C 24 0.5904026 0.3208336 0.2782183 0.304(16) 2.1
H2s H 24 0.5813302 0.2814732 0.3799666 0.304(16) 2.1
H3s H 24 0.6273011 0.3160558 0.3742905 0.304(16) 2.1
H4s H 24 0.6251053 0.2852249 0.3424327 0.304(16) 2.1
H5s H 24 0.624677 0.3132151 0.2826731 0.304(16) 2.1
H6s H 24 0.575662 0.2967616 0.2568672 0.304(16) 2.1
H7s H 24 0.587248 0.3529505 0.2636867 0.304(16) 2.1
C1t C 24 0.63431 0.61114 0.12247 0.649(13) 2.1
N1t N 24 0.609877 0.6020525 0.07945875 0.649(13) 2.1
O1t O 24 0.6172476 0.6420217 0.1528649 0.649(13) 2.1
H1t H 24 0.6644711 0.5940648 0.129637 0.649(13) 2.1
C2t C 24 0.6396939 0.6132279 0.04052828 0.649(13) 2.1
C3t C 24 0.5971031 0.5534529 0.07735188 0.649(13) 2.1
H2t H 24 0.6684408 0.5925992 0.04136106 0.649(13) 2.1
H3t H 24 0.6468193 0.6426891 0.02225581 0.649(13) 2.1
H4t H 24 0.6221584 0.6077819 0.01027164 0.649(13) 2.1
H5t H 24 0.586898 0.5425185 0.1094285 0.649(13) 2.1
H6t H 24 0.5704651 0.5492217 0.05443619 0.649(13) 2.1
H7t H 24 0.6249387 0.5343728 0.06668673 0.649(13) 2.1
O1r O 24 0.5812(17) 0.4427(18) 0.4925(15) 1.365(45) 2.1(23)
