# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ZIF-8_qtz_i-11_Celia
_database_code_depnum_ccdc_archive 'CCDC 2149756'
loop_
_audit_author_name
_audit_author_address
'Celia Castillo Blas'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2022-02-02 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_audit_creation_date             2022-02-02
_audit_creation_method           'Materials Studio'
_chemical_name_mineral           qtz
_chemical_formula_moiety         'C192 H240 N96 Zn24'
_chemical_formula_sum            'C192 H240 N96 Zn24'
_chemical_formula_weight         5461.95
_symmetry_space_group_name_H-M   P6122
_symmetry_Int_Tables_number      178
_symmetry_cell_setting           hexagonal
_pd_spec_mounting                'borosilicate capillary 0.5mm'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  ?
_cell_formula_units_Z            12
_cell_measurement_temperature    298
_exptl_crystal_density_diffrn    1.44330
_exptl_crystal_description       powder
_diffrn_ambient_temperature      298
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'I11, at Diamond synchrotron'
_diffrn_radiation_wavelength     0.82697
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z+1/3
-x+y,-x,z+2/3
-x,-y,z+1/2
y,-x+y,z+5/6
x-y,x,z+1/6
y,x,-z+1/3
x-y,-y,-z
-x,-x+y,-z+2/3
-y,-x,-z+5/6
-x+y,y,-z+1/2
x,x-y,-z+1/6
_cell_length_a                   17.3621
_cell_length_b                   17.3621
_cell_length_c                   24.0711
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     6283.93
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
Zn3 Zn 0.06943 0.78688 0.08333 0.07035 Uiso 1.00
C1_1 C 0.18828 0.43354 0.15667 0.10326 Uiso 1.00
C6_1 C 0.26781 0.42487 0.14350 0.10326 Uiso 1.00
N2_1 N 0.10917 0.38455 0.13224 0.10326 Uiso 1.00
C3_1 C 0.05593 0.41295 0.15577 0.10326 Uiso 1.00
C4_1 C 0.10360 0.47634 0.19255 0.10326 Uiso 1.00
N5_1 N 0.18829 0.48976 0.19328 0.10326 Uiso 1.00
H3_1 H -0.00529 0.38779 0.14516 0.12392 Uiso 1.00
H4_1 H 0.08693 0.51017 0.21616 0.12392 Uiso 1.00
H6a_1 H 0.25240 0.37989 0.11566 0.12392 Uiso 0.50
H6b_1 H 0.31488 0.48065 0.12988 0.12392 Uiso 0.50
H6c_1 H 0.28728 0.40852 0.17651 0.12392 Uiso 0.50
H6a2_1 H 0.31730 0.46615 0.16571 0.12392 Uiso 0.50
H6b2_1 H 0.25483 0.36539 0.15148 0.12392 Uiso 0.50
H6c2_1 H 0.28242 0.43752 0.10486 0.12392 Uiso 0.50
C1_2 C 0.67564 0.40678 0.17046 0.10326 Uiso 1.00
C6_2 C 0.71560 0.35097 0.18631 0.10326 Uiso 1.00
N2_2 N 0.69488 0.48283 0.19586 0.10326 Uiso 1.00
C3_2 C 0.64505 0.51261 0.16922 0.10326 Uiso 1.00
C4_2 C 0.59830 0.45479 0.12942 0.10326 Uiso 1.00
N5_2 N 0.61786 0.38758 0.13030 0.10326 Uiso 1.00
H3_2 H 0.64738 0.56694 0.18008 0.12392 Uiso 1.00
H4_2 H 0.55693 0.45511 0.10309 0.12392 Uiso 1.00
H6a_2 H 0.75596 0.37837 0.21678 0.12392 Uiso 0.50
H6b_2 H 0.66928 0.29288 0.19719 0.12392 Uiso 0.50
H6c_2 H 0.74724 0.34581 0.15515 0.12392 Uiso 0.50
H6a2_2 H 0.69236 0.29967 0.16264 0.12392 Uiso 0.50
H6b2_2 H 0.77904 0.38516 0.18222 0.12392 Uiso 0.50
H6c2_2 H 0.70108 0.33223 0.22427 0.12392 Uiso 0.50
C1_3 C 0.09911 0.76975 0.49966 0.10326 Uiso 1.00
C6_3 C 0.17596 0.84696 0.52751 0.10326 Uiso 1.00
N2_3 N 0.01594 0.72971 0.51928 0.10326 Uiso 1.00
C3_3 C -0.03342 0.66330 0.48215 0.10326 Uiso 1.00
C4_3 C 0.02041 0.66534 0.44214 0.10326 Uiso 1.00
N5_3 N 0.10462 0.73306 0.45336 0.10326 Uiso 1.00
H3_3 H -0.09617 0.62461 0.48724 0.12392 Uiso 1.00
H4_3 H 0.00793 0.62851 0.40983 0.12392 Uiso 1.00
H6a_3 H 0.15578 0.86209 0.56069 0.12392 Uiso 0.50
H6b_3 H 0.22014 0.83134 0.53696 0.12392 Uiso 0.50
H6c_3 H 0.20135 0.89704 0.50278 0.12392 Uiso 0.50
H6a2_3 H 0.22907 0.86489 0.50626 0.12392 Uiso 0.50
H6b2_3 H 0.16471 0.89564 0.52999 0.12392 Uiso 0.50
H6c2_3 H 0.18350 0.82994 0.56418 0.12392 Uiso 0.50
C1_4 C 0.80581 0.73496 0.51178 0.10326 Uiso 1.00
C6_4 C 0.74069 0.63911 0.50067 0.10326 Uiso 1.00
N2_4 N 0.80553 0.80229 0.48500 0.10326 Uiso 1.00
C3_4 C 0.87473 0.87793 0.50714 0.10326 Uiso 1.00
C4_4 C 0.91376 0.85433 0.54577 0.10326 Uiso 1.00
N5_4 N 0.86983 0.76342 0.54864 0.10326 Uiso 1.00
H3_4 H 0.88831 0.93582 0.49450 0.12392 Uiso 1.00
H4_4 H 0.96384 0.89022 0.56924 0.12392 Uiso 1.00
H6a_4 H 0.70020 0.63465 0.47201 0.12392 Uiso 0.50
H6b_4 H 0.77201 0.60945 0.48888 0.12392 Uiso 0.50
H6c_4 H 0.70801 0.61164 0.53398 0.12392 Uiso 0.50
H6a2_4 H 0.75328 0.60251 0.52457 0.12392 Uiso 0.50
H6b2_4 H 0.68147 0.62771 0.50770 0.12392 Uiso 0.50
H6c2_4 H 0.74547 0.62552 0.46260 0.12392 Uiso 0.50
Zn1 Zn 0.42527 0.71264 0.58333 0.07035 Uiso 1.00
Zn2 Zn 0.22617 0.45234 0.75000 0.07035 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1_1 C6_1 1.496 . S
C1_1 N2_1 1.337 . S
C1_1 N5_1 1.315 . D
C6_1 H6a_1 0.960 . S
C6_1 H6b_1 0.960 . S
C6_1 H6c_1 0.960 . S
C6_1 H6a2_1 0.960 . S
C6_1 H6b2_1 0.960 . S
C6_1 H6c2_1 0.960 . S
N2_1 C3_1 1.369 . S
C3_1 C4_1 1.330 . D
C3_1 H3_1 0.960 . S
C4_1 N5_1 1.369 . S
C4_1 H4_1 0.960 . S
N5_1 Zn1 2.112 3_564 S
C1_2 C6_2 1.496 . S
C1_2 N2_2 1.337 . S
C1_2 N5_2 1.311 . D
C6_2 H6a_2 0.960 . S
C6_2 H6b_2 0.960 . S
C6_2 H6c_2 0.960 . S
C6_2 H6a2_2 0.960 . S
C6_2 H6b2_2 0.960 . S
C6_2 H6c2_2 0.960 . S
N2_2 C3_2 1.369 . S
N2_2 Zn2 1.817 4_664 S
C3_2 C4_2 1.330 . D
C3_2 H3_2 0.960 . S
C4_2 N5_2 1.369 . S
C4_2 H4_2 0.960 . S
N5_2 Zn1 1.888 4_664 D
C1_3 C6_3 1.496 . S
C1_3 N2_3 1.337 . S
C1_3 N5_3 1.311 . D
C6_3 H6a_3 0.960 . S
C6_3 H6b_3 0.960 . S
C6_3 H6c_3 0.960 . S
C6_3 H6a2_3 0.960 . S
C6_3 H6b2_3 0.960 . S
C6_3 H6c2_3 0.960 . S
N2_3 C3_3 1.369 . S
C3_3 C4_3 1.330 . D
C3_3 H3_3 0.960 . S
C4_3 N5_3 1.369 . S
C4_3 H4_3 0.960 . S
C1_4 C6_4 1.496 . S
C1_4 N2_4 1.337 . S
C1_4 N5_4 1.311 . D
C6_4 H6a_4 0.960 . S
C6_4 H6b_4 0.960 . S
C6_4 H6c_4 0.960 . S
C6_4 H6a2_4 0.960 . S
C6_4 H6b2_4 0.960 . S
C6_4 H6c2_4 0.960 . S
N2_4 C3_4 1.369 . S
C3_4 C4_4 1.330 . D
C3_4 H3_4 0.960 . S
C4_4 N5_4 1.369 . S
C4_4 H4_4 0.960 . S
Zn1 N5_1 2.112 2_665 S
Zn1 N5_1 2.112 10_665 S
Zn1 N5_2 1.888 4_665 D
Zn1 N5_2 1.888 9_665 D
Zn2 N2_2 1.817 4_665 S
Zn2 N2_2 1.817 8_566 S
_refine_special_details          'Rietlveld refinement-PXRD data'
_chemical_name_systematic        'qtz [Zn(mIm)2]'
_chemical_name_common            'qtz ZIF-8'
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'Thermal heating under argon atmosphere'
