# Supplementary Information (SI) for Chemical Science.
# 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_oligoIRMOF-1-L1
_database_code_depnum_ccdc_archive 'CCDC 2387819'
loop_
_audit_author_name
_audit_author_address
'Hyunyong Kim'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-01-07 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            'C24 O13 Zn4'
_chemical_formula_weight         757.72

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

_cell_length_a                   25.4150(9)
_cell_length_b                   25.4150(9)
_cell_length_c                   25.4150(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16416.1(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2546
_cell_measurement_theta_min      2.267
_cell_measurement_theta_max      22.862

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.613
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.176
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11556
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.602
_diffrn_reflns_theta_max         26.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             901
_reflns_number_gt                516
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         901
_refine_ls_number_parameters     31
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.3170
_refine_ls_wR_factor_gt          0.2925
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.70640(3) 0.29360(3) 0.70640(3) 0.0629(8) Uani 0.85 6 d S TU P . .
O1 O 0.750000 0.250000 0.750000 0.044(3) Uani 1 24 d S T P . .
Zn2 Zn 0.7068(3) 0.2068(3) 0.7068(3) 0.087(4) Uani 0.15 6 d S T P . .
O2 O 0.7189(3) 0.3673(3) 0.7189(3) 0.163(3) Uani 1 2 d S TU P . .
C1 C 0.750000 0.4438(4) 0.750000 0.175(10) Uani 1 4 d DS T P . .
C2 C 0.750000 0.3894(4) 0.750000 0.166(9) Uani 1 4 d DS T P . .
C3 C 0.7053(8) 0.4711(5) 0.7433(13) 0.207(15) Uani 0.5 1 d . . P . .


_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
Zn1 O1 1.9191(14) . ?
Zn1 O2 1.925(9) 12_665 ?
Zn1 O2 1.925(9) 6_566 ?
Zn1 O2 1.925(9) . ?
Zn1 Zn2 2.206(7) 28_556 ?
Zn1 Zn2 2.206(7) 74_655 ?
Zn1 Zn2 2.206(7) . ?
Zn1 Zn1 3.134(2) 51_656 ?
Zn1 Zn1 3.134(2) 28_556 ?
Zn1 Zn1 3.134(2) 74_655 ?
O1 Zn2 1.902(13) 74_655 ?
O1 Zn2 1.902(13) 28_556 ?
O1 Zn2 1.902(13) 51_656 ?
O1 Zn2 1.902(13) . ?
Zn2 Zn2 3.11(2) 28_556 ?
Zn2 Zn2 3.11(2) 74_655 ?
Zn2 Zn2 3.11(2) 51_656 ?
O2 C2 1.253(11) . ?
C1 C3 1.342(19) . ?
C1 C3 1.343(19) 51_656 ?
C1 C3 1.343(19) 166_656 ?
C1 C3 1.343(19) 120 ?
C1 C2 1.383(8) . ?
C3 C3 1.37(6) 120 ?
C3 C3 1.47(3) 99_565 ?
C3 C3 1.85(5) 166_656 ?
C3 C3 2.01(5) 22_565 ?

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
O1 Zn1 O2 111.8(3) . 12_665 ?
O1 Zn1 O2 111.8(3) . 6_566 ?
O2 Zn1 O2 107.0(3) 12_665 6_566 ?
O1 Zn1 O2 111.8(3) . . ?
O2 Zn1 O2 107.0(3) 12_665 . ?
O2 Zn1 O2 107.0(3) 6_566 . ?
O1 Zn1 Zn2 54.4(3) . 28_556 ?
O2 Zn1 Zn2 80.8(3) 12_665 28_556 ?
O2 Zn1 Zn2 166.2(4) 6_566 28_556 ?
O2 Zn1 Zn2 80.7(3) . 28_556 ?
O1 Zn1 Zn2 54.4(3) . 74_655 ?
O2 Zn1 Zn2 166.2(4) 12_665 74_655 ?
O2 Zn1 Zn2 80.8(3) 6_566 74_655 ?
O2 Zn1 Zn2 80.7(3) . 74_655 ?
Zn2 Zn1 Zn2 89.5(4) 28_556 74_655 ?
O1 Zn1 Zn2 54.4(3) . . ?
O2 Zn1 Zn2 80.8(3) 12_665 . ?
O2 Zn1 Zn2 80.8(3) 6_566 . ?
O2 Zn1 Zn2 166.2(4) . . ?
Zn2 Zn1 Zn2 89.5(4) 28_556 . ?
Zn2 Zn1 Zn2 89.5(4) 74_655 . ?
O1 Zn1 Zn1 35.264(1) . 51_656 ?
O2 Zn1 Zn1 124.9(2) 12_665 51_656 ?
O2 Zn1 Zn1 124.9(3) 6_566 51_656 ?
O2 Zn1 Zn1 76.6(3) . 51_656 ?
Zn2 Zn1 Zn1 44.74(19) 28_556 51_656 ?
Zn2 Zn1 Zn1 44.74(19) 74_655 51_656 ?
Zn2 Zn1 Zn1 89.6(3) . 51_656 ?
O1 Zn1 Zn1 35.3 . 28_556 ?
O2 Zn1 Zn1 76.6(3) 12_665 28_556 ?
O2 Zn1 Zn1 124.9(2) 6_566 28_556 ?
O2 Zn1 Zn1 124.9(2) . 28_556 ?
Zn2 Zn1 Zn1 44.74(19) 28_556 28_556 ?
Zn2 Zn1 Zn1 89.6(3) 74_655 28_556 ?
Zn2 Zn1 Zn1 44.74(19) . 28_556 ?
Zn1 Zn1 Zn1 59.999(1) 51_656 28_556 ?
O1 Zn1 Zn1 35.3 . 74_655 ?
O2 Zn1 Zn1 124.9(2) 12_665 74_655 ?
O2 Zn1 Zn1 76.6(3) 6_566 74_655 ?
O2 Zn1 Zn1 124.9(2) . 74_655 ?
Zn2 Zn1 Zn1 89.6(3) 28_556 74_655 ?
Zn2 Zn1 Zn1 44.74(19) 74_655 74_655 ?
Zn2 Zn1 Zn1 44.74(19) . 74_655 ?
Zn1 Zn1 Zn1 59.999(1) 51_656 74_655 ?
Zn1 Zn1 Zn1 60.0 28_556 74_655 ?
Zn2 O1 Zn2 109.471(3) 74_655 28_556 ?
Zn2 O1 Zn2 109.471(3) 74_655 51_656 ?
Zn2 O1 Zn2 109.471(1) 28_556 51_656 ?
Zn2 O1 Zn2 109.5 74_655 . ?
Zn2 O1 Zn2 109.471(1) 28_556 . ?
Zn2 O1 Zn2 109.471(1) 51_656 . ?
Zn2 O1 Zn1 70.529(1) 74_655 51_656 ?
Zn2 O1 Zn1 70.529(1) 28_556 51_656 ?
Zn2 O1 Zn1 70.5 51_656 51_656 ?
Zn2 O1 Zn1 180.00(18) . 51_656 ?
Zn2 O1 Zn1 180.00(18) 74_655 28_556 ?
Zn2 O1 Zn1 70.529(2) 28_556 28_556 ?
Zn2 O1 Zn1 70.529(2) 51_656 28_556 ?
Zn2 O1 Zn1 70.529(1) . 28_556 ?
Zn1 O1 Zn1 109.471(1) 51_656 28_556 ?
Zn2 O1 Zn1 70.5 74_655 74_655 ?
Zn2 O1 Zn1 180.00(18) 28_556 74_655 ?
Zn2 O1 Zn1 70.5 51_656 74_655 ?
Zn2 O1 Zn1 70.5 . 74_655 ?
Zn1 O1 Zn1 109.471(1) 51_656 74_655 ?
Zn1 O1 Zn1 109.5 28_556 74_655 ?
Zn2 O1 Zn1 70.529(1) 74_655 . ?
Zn2 O1 Zn1 70.529(1) 28_556 . ?
Zn2 O1 Zn1 180.00(18) 51_656 . ?
Zn2 O1 Zn1 70.529(1) . . ?
Zn1 O1 Zn1 109.471(1) 51_656 . ?
Zn1 O1 Zn1 109.471(1) 28_556 . ?
Zn1 O1 Zn1 109.5 74_655 . ?
O1 Zn2 Zn1 55.1(3) . 28_556 ?
O1 Zn2 Zn1 55.1(3) . 74_655 ?
Zn1 Zn2 Zn1 90.5(4) 28_556 74_655 ?
O1 Zn2 Zn1 55.1(3) . . ?
Zn1 Zn2 Zn1 90.5(4) 28_556 . ?
Zn1 Zn2 Zn1 90.5(4) 74_655 . ?
O1 Zn2 Zn2 35.3 . 28_556 ?
Zn1 Zn2 Zn2 45.26(19) 28_556 28_556 ?
Zn1 Zn2 Zn2 90.4(3) 74_655 28_556 ?
Zn1 Zn2 Zn2 45.26(19) . 28_556 ?
O1 Zn2 Zn2 35.264(1) . 74_655 ?
Zn1 Zn2 Zn2 90.4(3) 28_556 74_655 ?
Zn1 Zn2 Zn2 45.26(19) 74_655 74_655 ?
Zn1 Zn2 Zn2 45.26(19) . 74_655 ?
Zn2 Zn2 Zn2 60.000(1) 28_556 74_655 ?
O1 Zn2 Zn2 35.264(1) . 51_656 ?
Zn1 Zn2 Zn2 45.26(19) 28_556 51_656 ?
Zn1 Zn2 Zn2 45.26(19) 74_655 51_656 ?
Zn1 Zn2 Zn2 90.4(3) . 51_656 ?
Zn2 Zn2 Zn2 60.000(1) 28_556 51_656 ?
Zn2 Zn2 Zn2 60.000(1) 74_655 51_656 ?
C2 O2 Zn1 130.1(8) . . ?
C3 C1 C3 117.7(16) . 51_656 ?
C3 C1 C3 87(2) . 166_656 ?
C3 C1 C3 61(3) 51_656 166_656 ?
C3 C1 C3 61(3) . 120 ?
C3 C1 C3 87(2) 51_656 120 ?
C3 C1 C3 117.7(16) 166_656 120 ?
C3 C1 C2 121.2(8) . . ?
C3 C1 C2 121.2(8) 51_656 . ?
C3 C1 C2 121.2(8) 166_656 . ?
C3 C1 C2 121.2(8) 120 . ?
O2 C2 O2 126.7(12) . 51_656 ?
O2 C2 C1 116.7(6) . . ?
O2 C2 C1 116.7(6) 51_656 . ?
C1 C3 C3 59.4(13) . 120 ?
C1 C3 C3 121.2(8) . 99_565 ?
C3 C3 C3 89.997(10) 120 99_565 ?
C1 C3 C3 46.6(12) . 166_656 ?
C3 C3 C3 90.005(12) 120 166_656 ?
C3 C3 C3 90.002(6) 99_565 166_656 ?
C1 C3 C3 91.8(18) . 22_565 ?
C3 C3 C3 47.0(13) 120 22_565 ?
C3 C3 C3 43.0(13) 99_565 22_565 ?
C3 C3 C3 90.002(7) 166_656 22_565 ?

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.102



####################################################################### 
# 
# 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_oligoIRMOF-1-L3
_database_code_depnum_ccdc_archive 'CCDC 2387820'
loop_
_audit_author_name
_audit_author_address
'Hyunyong Kim'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-01-07 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            'C24 O13 Zn4'
_chemical_formula_weight         757.72

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'

_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   12.8235(12)
_cell_length_b                   12.8235(12)
_cell_length_c                   12.8235(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2108.7(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    482
_cell_measurement_theta_min      3.177
_cell_measurement_theta_max      17.825

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.597
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.145
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.407
_diffrn_reflns_number            2883
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.588
_diffrn_reflns_theta_max         24.678
_diffrn_reflns_theta_full        24.678
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             418
_reflns_number_gt                250
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1508P)²+0.9496P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         418
_refine_ls_number_parameters     23
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2534
_refine_ls_wR_factor_gt          0.2126
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.41239(10) 0.41239(10) 0.41239(10) 0.0562(10) Uani 0.5001 6 d S T P . .
O1 O 0.500000 0.500000 0.500000 0.054(5) Uani 1 48 d S T P . .
C1 C 0.500000 0.500000 0.1077(9) 0.098(5) Uani 1 8 d DS T P . .
C2 C 0.500000 0.500000 0.2230(8) 0.089(4) Uani 1 8 d DS T P . .
O2 O 0.4370(5) 0.4370(5) 0.2661(7) 0.102(4) Uani 0.5 2 d S T P . .
C3 C 0.4374(8) 0.4374(8) 0.0534(11) 0.150(9) Uani 0.5 2 d S T P . .


_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
Zn1 O2 1.928(9) 9 ?
Zn1 O2 1.928(9) 5 ?
Zn1 O2 1.928(9) . ?
Zn1 O1 1.946(2) . ?
Zn1 Zn1 2.247(3) 27_565 ?
Zn1 Zn1 2.247(3) 28_655 ?
Zn1 Zn1 2.247(3) 26_556 ?
C1 C3 1.332(15) . ?
C1 C3 1.332(15) 2_665 ?
C1 C3 1.332(15) 28_655 ?
C1 C3 1.332(15) 27_565 ?
C1 C2 1.478(8) . ?
C2 O2 1.269(9) . ?
C2 O2 1.269(9) 2_665 ?
C2 O2 1.269(9) 28_655 ?
C2 O2 1.269(9) 27_565 ?
O2 O2 1.616(13) 28_655 ?
O2 O2 1.616(13) 27_565 ?
C3 C3 1.37(3) 26 ?
C3 C3 1.60(2) 28_655 ?
C3 C3 1.60(2) 27_565 ?

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
O2 Zn1 O2 107.0(3) 9 5 ?
O2 Zn1 O2 107.0(3) 9 . ?
O2 Zn1 O2 107.0(3) 5 . ?
O2 Zn1 O1 111.9(3) 9 . ?
O2 Zn1 O1 111.9(3) 5 . ?
O2 Zn1 O1 111.9(3) . . ?
O2 Zn1 Zn1 166.6(3) 9 27_565 ?
O2 Zn1 Zn1 80.6(2) 5 27_565 ?
O2 Zn1 Zn1 80.6(2) . 27_565 ?
O1 Zn1 Zn1 54.736(1) . 27_565 ?
O2 Zn1 Zn1 80.6(2) 9 28_655 ?
O2 Zn1 Zn1 166.6(3) 5 28_655 ?
O2 Zn1 Zn1 80.6(2) . 28_655 ?
O1 Zn1 Zn1 54.7 . 28_655 ?
Zn1 Zn1 Zn1 90.0 27_565 28_655 ?
O2 Zn1 Zn1 80.6(2) 9 26_556 ?
O2 Zn1 Zn1 80.6(2) 5 26_556 ?
O2 Zn1 Zn1 166.6(3) . 26_556 ?
O1 Zn1 Zn1 54.7 . 26_556 ?
Zn1 Zn1 Zn1 90.0 27_565 26_556 ?
Zn1 Zn1 Zn1 90.0 28_655 26_556 ?
Zn1 O1 Zn1 180.00(6) . 25_666 ?
Zn1 O1 Zn1 70.5 . 28_655 ?
Zn1 O1 Zn1 109.5 25_666 28_655 ?
Zn1 O1 Zn1 109.5 . 2_665 ?
Zn1 O1 Zn1 70.5 25_666 2_665 ?
Zn1 O1 Zn1 70.5 28_655 2_665 ?
Zn1 O1 Zn1 70.5 . 26_556 ?
Zn1 O1 Zn1 109.5 25_666 26_556 ?
Zn1 O1 Zn1 109.5 28_655 26_556 ?
Zn1 O1 Zn1 180.00(6) 2_665 26_556 ?
Zn1 O1 Zn1 109.5 . 3_656 ?
Zn1 O1 Zn1 70.5 25_666 3_656 ?
Zn1 O1 Zn1 70.5 28_655 3_656 ?
Zn1 O1 Zn1 109.5 2_665 3_656 ?
Zn1 O1 Zn1 70.5 26_556 3_656 ?
Zn1 O1 Zn1 70.5 . 27_565 ?
Zn1 O1 Zn1 109.5 25_666 27_565 ?
Zn1 O1 Zn1 109.5 28_655 27_565 ?
Zn1 O1 Zn1 70.5 2_665 27_565 ?
Zn1 O1 Zn1 109.5 26_556 27_565 ?
Zn1 O1 Zn1 180.0 3_656 27_565 ?
Zn1 O1 Zn1 109.5 . 4_566 ?
Zn1 O1 Zn1 70.5 25_666 4_566 ?
Zn1 O1 Zn1 180.0 28_655 4_566 ?
Zn1 O1 Zn1 109.5 2_665 4_566 ?
Zn1 O1 Zn1 70.5 26_556 4_566 ?
Zn1 O1 Zn1 109.5 3_656 4_566 ?
Zn1 O1 Zn1 70.5 27_565 4_566 ?
C3 C1 C3 116.8(15) . 2_665 ?
C3 C1 C3 74.1(7) . 28_655 ?
C3 C1 C3 74.1(7) 2_665 28_655 ?
C3 C1 C3 74.1(7) . 27_565 ?
C3 C1 C3 74.1(7) 2_665 27_565 ?
C3 C1 C3 116.8(15) 28_655 27_565 ?
C3 C1 C2 121.6(7) . . ?
C3 C1 C2 121.6(7) 2_665 . ?
C3 C1 C2 121.6(7) 28_655 . ?
C3 C1 C2 121.6(7) 27_565 . ?
O2 C2 O2 128.4(13) . 2_665 ?
O2 C2 O2 79.1(5) . 28_655 ?
O2 C2 O2 79.1(5) 2_665 28_655 ?
O2 C2 O2 79.1(5) . 27_565 ?
O2 C2 O2 79.1(5) 2_665 27_565 ?
O2 C2 O2 128.4(13) 28_655 27_565 ?
O2 C2 C1 115.8(7) . . ?
O2 C2 C1 115.8(7) 2_665 . ?
O2 C2 C1 115.8(7) 28_655 . ?
O2 C2 C1 115.8(7) 27_565 . ?
C2 O2 O2 50.5(3) . 28_655 ?
C2 O2 O2 50.5(3) . 27_565 ?
O2 O2 O2 90.003(2) 28_655 27_565 ?
C2 O2 Zn1 129.2(9) . . ?
O2 O2 Zn1 99.4(2) 28_655 . ?
O2 O2 Zn1 99.4(2) 27_565 . ?
C1 C3 C3 121.6(7) . 26 ?
C1 C3 C3 53.0(3) . 28_655 ?
C3 C3 C3 90.000(3) 26 28_655 ?
C1 C3 C3 53.0(3) . 27_565 ?
C3 C3 C3 90.000(1) 26 27_565 ?
C3 C3 C3 90.000(2) 28_655 27_565 ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_oligoIRMOF-1-L6
_database_code_depnum_ccdc_archive 'CCDC 2387822'
loop_
_audit_author_name
_audit_author_address
'Hyunyong Kim'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-01-07 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            'C96 O64 Zn16'
_chemical_formula_weight         3222.88

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

_cell_length_a                   25.6171(9)
_cell_length_b                   25.6171(9)
_cell_length_c                   25.6171(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16810.9(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5731
_cell_measurement_theta_min      2.637
_cell_measurement_theta_max      24.064

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.637
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.153
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26386
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.637
_diffrn_reflns_theta_max         26.945
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             973
_reflns_number_gt                651
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1281P)²+24.0299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         973
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.2234
_refine_ls_wR_factor_gt          0.1925
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.70645(2) 0.29355(2) 0.70645(2) 0.0675(5) Uani 1 6 d S T P . .
O1 O 0.750000 0.250000 0.750000 0.059(2) Uani 1 24 d S T P . .
O2 O 0.71868(17) 0.36634(19) 0.71868(17) 0.144(2) Uani 1 2 d S T P . .
C1 C 0.750000 0.4463(3) 0.750000 0.126(4) Uani 1 4 d S T P . .
C2 C 0.750000 0.3886(3) 0.750000 0.120(3) Uani 1 4 d S T P . .
C3 C 0.7830(3) 0.4732(3) 0.7830(3) 0.151(4) Uani 1 2 d S T P . .
O3 O 0.8163(8) 0.4520(8) 0.8163(8) 0.208(15) Uani 0.25 2 d S T P . .


_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
Zn1 O2 1.917(5) . ?
Zn1 O2 1.917(5) 12_665 ?
Zn1 O2 1.917(5) 6_566 ?
Zn1 O1 1.9323(10) . ?
Zn1 Zn1 3.1554(16) 51_656 ?
Zn1 Zn1 3.1554(16) 28_556 ?
Zn1 Zn1 3.1554(16) 74_655 ?
O2 C2 1.270(6) . ?
C1 C3 1.379(10) . ?
C1 C3 1.379(10) 51_656 ?
C1 C2 1.479(12) . ?
C3 O3 1.33(3) . ?
C3 C3 1.371(15) 99_565 ?

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
O2 Zn1 O2 106.9(2) . 12_665 ?
O2 Zn1 O2 106.9(2) . 6_566 ?
O2 Zn1 O2 106.9(2) 12_665 6_566 ?
O2 Zn1 O1 111.90(18) . . ?
O2 Zn1 O1 111.90(18) 12_665 . ?
O2 Zn1 O1 111.90(18) 6_566 . ?
O2 Zn1 Zn1 76.63(18) . 51_656 ?
O2 Zn1 Zn1 124.92(14) 12_665 51_656 ?
O2 Zn1 Zn1 124.92(14) 6_566 51_656 ?
O1 Zn1 Zn1 35.264(1) . 51_656 ?
O2 Zn1 Zn1 124.91(14) . 28_556 ?
O2 Zn1 Zn1 76.63(18) 12_665 28_556 ?
O2 Zn1 Zn1 124.92(14) 6_566 28_556 ?
O1 Zn1 Zn1 35.264(1) . 28_556 ?
Zn1 Zn1 Zn1 60.0 51_656 28_556 ?
O2 Zn1 Zn1 124.91(14) . 74_655 ?
O2 Zn1 Zn1 124.92(14) 12_665 74_655 ?
O2 Zn1 Zn1 76.63(18) 6_566 74_655 ?
O1 Zn1 Zn1 35.264(1) . 74_655 ?
Zn1 Zn1 Zn1 60.000(1) 51_656 74_655 ?
Zn1 Zn1 Zn1 60.0 28_556 74_655 ?
Zn1 O1 Zn1 109.471(1) 51_656 28_556 ?
Zn1 O1 Zn1 109.471(2) 51_656 74_655 ?
Zn1 O1 Zn1 109.471(1) 28_556 74_655 ?
Zn1 O1 Zn1 109.5 51_656 . ?
Zn1 O1 Zn1 109.471(1) 28_556 . ?
Zn1 O1 Zn1 109.471(2) 74_655 . ?
C2 O2 Zn1 130.0(5) . . ?
C3 C1 C3 120.0(9) . 51_656 ?
C3 C1 C2 120.0(5) . . ?
C3 C1 C2 120.0(5) 51_656 . ?
O2 C2 O2 126.7(9) . 51_656 ?
O2 C2 C1 116.7(4) . . ?
O2 C2 C1 116.7(4) 51_656 . ?
O3 C3 C3 114.2(11) . 99_565 ?
O3 C3 C1 125.8(12) . . ?
C3 C3 C1 120.0(5) 99_565 . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_oligoIRMOF-1-triazole2-m-xylyl
_database_code_depnum_ccdc_archive 'CCDC 2387827'
loop_
_audit_author_name
_audit_author_address
'Hyunyong Kim'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2025-01-07 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            'C96 O64 Zn16'
_chemical_formula_weight         3222.88

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

_cell_length_a                   25.6455(7)
_cell_length_b                   25.6455(7)
_cell_length_c                   25.6455(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16866.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.634
_cell_measurement_theta_max      24.549

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.635
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.150
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59257
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.634
_diffrn_reflns_theta_max         24.680
_diffrn_reflns_theta_full        24.680
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             782
_reflns_number_gt                585
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0992P)²+75.4849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         782
_refine_ls_number_parameters     31
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.70650(3) 0.29350(3) 0.29350(3) 0.0668(6) Uani 1 6 d S TU P . .
O1 O 0.750000 0.250000 0.250000 0.062(3) Uani 1 24 d S TU P . .
O2 O 0.6338(2) 0.28076(18) 0.28076(18) 0.139(2) Uani 1 2 d S TU P . .
C1 C 0.5527(4) 0.250000 0.250000 0.119(4) Uani 1 4 d S TU P . .
C2 C 0.6120(4) 0.250000 0.250000 0.113(3) Uani 1 4 d S TU P . .
C3 C 0.5256(3) 0.2199(3) 0.2199(3) 0.157(4) Uani 1 2 d S TU P . .
O3 O 0.5495(11) 0.1820(9) 0.1820(9) 0.211(15) Uani 0.25 2 d S TU P . .


_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
Zn1 O2 1.920(5) 10_656 ?
Zn1 O2 1.920(5) 7_665 ?
Zn1 O2 1.920(5) . ?
Zn1 O1 1.9324(11) . ?
Zn1 Zn1 3.1556(19) 28 ?
Zn1 Zn1 3.1556(19) 51_655 ?
Zn1 Zn1 3.1556(19) 74_655 ?
O2 C2 1.248(7) . ?
C1 C3 1.294(11) . ?
C1 C3 1.294(11) 28 ?
C1 C2 1.523(13) . ?
C3 C3 1.311(17) 100_655 ?
C3 O3 1.50(3) . ?

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
O2 Zn1 O2 107.5(2) 10_656 7_665 ?
O2 Zn1 O2 107.5(2) 10_656 . ?
O2 Zn1 O2 107.5(2) 7_665 . ?
O2 Zn1 O1 111.3(2) 10_656 . ?
O2 Zn1 O1 111.3(2) 7_665 . ?
O2 Zn1 O1 111.3(2) . . ?
O2 Zn1 Zn1 124.47(16) 10_656 28 ?
O2 Zn1 Zn1 124.47(16) 7_665 28 ?
O2 Zn1 Zn1 76.1(2) . 28 ?
O1 Zn1 Zn1 35.3 . 28 ?
O2 Zn1 Zn1 124.47(16) 10_656 51_655 ?
O2 Zn1 Zn1 76.1(2) 7_665 51_655 ?
O2 Zn1 Zn1 124.47(16) . 51_655 ?
O1 Zn1 Zn1 35.3 . 51_655 ?
Zn1 Zn1 Zn1 60.0 28 51_655 ?
O2 Zn1 Zn1 76.1(2) 10_656 74_655 ?
O2 Zn1 Zn1 124.47(16) 7_665 74_655 ?
O2 Zn1 Zn1 124.47(16) . 74_655 ?
O1 Zn1 Zn1 35.3 . 74_655 ?
Zn1 Zn1 Zn1 60.0 28 74_655 ?
Zn1 Zn1 Zn1 60.0 51_655 74_655 ?
Zn1 O1 Zn1 109.5 28 . ?
Zn1 O1 Zn1 109.5 28 74_655 ?
Zn1 O1 Zn1 109.5 . 74_655 ?
Zn1 O1 Zn1 109.5 28 51_655 ?
Zn1 O1 Zn1 109.5 . 51_655 ?
Zn1 O1 Zn1 109.5 74_655 51_655 ?
C2 O2 Zn1 130.5(6) . . ?
C3 C1 C3 115.0(12) . 28 ?
C3 C1 C2 122.5(6) . . ?
C3 C1 C2 122.5(6) 28 . ?
O2 C2 O2 126.8(10) . 28 ?
O2 C2 C1 116.6(5) . . ?
O2 C2 C1 116.6(5) 28 . ?
C1 C3 C3 122.5(6) . 100_655 ?
C1 C3 O3 123.5(14) . . ?
C3 C3 O3 114.0(12) 100_655 . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_oligoIRMOF-1-triazole2-p-xylyl
_database_code_depnum_ccdc_archive 'CCDC 2387828'
loop_
_audit_author_name
_audit_author_address
'Hyunyong Kim'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2025-01-07 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            'C96 O64 Zn16'
_chemical_formula_weight         3222.88

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

_cell_length_a                   25.6396(7)
_cell_length_b                   25.6396(7)
_cell_length_c                   25.6396(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16855.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8448
_cell_measurement_theta_min      2.635
_cell_measurement_theta_max      23.126

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.635
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.150
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44496
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.635
_diffrn_reflns_theta_max         24.686
_diffrn_reflns_theta_full        24.686
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             773
_reflns_number_gt                550
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1643P)²+59.6815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         773
_refine_ls_number_parameters     31
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2867
_refine_ls_wR_factor_gt          0.2118
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_restrained_S_all      1.239
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.29355(3) 0.29355(3) 0.29355(3) 0.0621(8) Uani 1 6 d S TU P . .
O1 O 0.250000 0.250000 0.250000 0.059(3) Uani 1 24 d S TU P . .
O2 O 0.3661(3) 0.2806(2) 0.2806(2) 0.132(3) Uani 1 2 d S TU P . .
C1 C 0.3883(4) 0.250000 0.250000 0.109(4) Uani 1 4 d S TU P . .
C2 C 0.4452(5) 0.250000 0.250000 0.133(6) Uani 1 4 d S TU P . .
C3 C 0.4724(4) 0.2825(4) 0.2825(4) 0.176(7) Uani 1 2 d S TU P . .
O3 O 0.4504(13) 0.3161(11) 0.3161(11) 0.229(18) Uani 0.25 2 d S TU P . .


_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
Zn1 O2 1.920(7) 9 ?
Zn1 O2 1.920(7) 5 ?
Zn1 O2 1.920(7) . ?
Zn1 O1 1.9340(14) . ?
Zn1 Zn1 3.158(2) 51 ?
Zn1 Zn1 3.158(2) 28 ?
Zn1 Zn1 3.158(2) 74 ?
O2 C1 1.245(9) . ?
C1 C2 1.461(16) . ?
C2 C3 1.369(15) . ?
C2 C3 1.369(15) 28 ?
C3 O3 1.34(4) . ?
C3 C3 1.42(2) 100_655 ?

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
O2 Zn1 O2 107.8(3) 9 5 ?
O2 Zn1 O2 107.8(3) 9 . ?
O2 Zn1 O2 107.8(3) 5 . ?
O2 Zn1 O1 111.1(3) 9 . ?
O2 Zn1 O1 111.1(3) 5 . ?
O2 Zn1 O1 111.1(3) . . ?
O2 Zn1 Zn1 124.3(2) 9 51 ?
O2 Zn1 Zn1 75.8(3) 5 51 ?
O2 Zn1 Zn1 124.3(2) . 51 ?
O1 Zn1 Zn1 35.3 . 51 ?
O2 Zn1 Zn1 124.3(2) 9 28 ?
O2 Zn1 Zn1 124.3(2) 5 28 ?
O2 Zn1 Zn1 75.8(3) . 28 ?
O1 Zn1 Zn1 35.3 . 28 ?
Zn1 Zn1 Zn1 60.0 51 28 ?
O2 Zn1 Zn1 75.8(3) 9 74 ?
O2 Zn1 Zn1 124.3(2) 5 74 ?
O2 Zn1 Zn1 124.3(2) . 74 ?
O1 Zn1 Zn1 35.3 . 74 ?
Zn1 Zn1 Zn1 60.0 51 74 ?
Zn1 Zn1 Zn1 60.0 28 74 ?
Zn1 O1 Zn1 109.5 74 28 ?
Zn1 O1 Zn1 109.5 74 51 ?
Zn1 O1 Zn1 109.5 28 51 ?
Zn1 O1 Zn1 109.5 74 . ?
Zn1 O1 Zn1 109.5 28 . ?
Zn1 O1 Zn1 109.5 51 . ?
C1 O2 Zn1 131.3(7) . . ?
O2 C1 O2 125.8(11) . 28 ?
O2 C1 C2 117.1(6) . . ?
O2 C1 C2 117.1(6) 28 . ?
C3 C2 C3 118.9(14) . 28 ?
C3 C2 C1 120.6(7) . . ?
C3 C2 C1 120.6(7) 28 . ?
O3 C3 C2 124.6(19) . . ?
O3 C3 C3 114.8(17) . 100_655 ?
C2 C3 C3 120.6(7) . 100_655 ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_oligoIRMOF-1-benzyltriazole
_database_code_depnum_ccdc_archive 'CCDC 2387823'
loop_
_audit_author_name
_audit_author_address
'Hyunyong Kim'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2025-01-07 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            'C96 O64 Zn16'
_chemical_formula_weight         3222.88

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

_cell_length_a                   25.6309(9)
_cell_length_b                   25.6309(9)
_cell_length_c                   25.6309(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16838.0(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5717
_cell_measurement_theta_min      2.636
_cell_measurement_theta_max      21.968

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.636
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.151
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38112
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.636
_diffrn_reflns_theta_max         24.695
_diffrn_reflns_theta_full        24.695
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             777
_reflns_number_gt                522
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1197P)²+27.7033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         777
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.70643(3) 0.29357(3) 0.70643(3) 0.0681(6) Uani 1 6 d S T P . .
O1 O 0.750000 0.250000 0.750000 0.062(3) Uani 1 24 d S T P . .
O5 O 0.71868(18) 0.3662(2) 0.71868(18) 0.141(3) Uani 1 2 d S T P . .
C1 C 0.750000 0.4464(4) 0.750000 0.128(5) Uani 1 4 d S T P . .
C2 C 0.750000 0.3883(4) 0.750000 0.122(4) Uani 1 4 d S T P . .
C3 C 0.7826(3) 0.4733(3) 0.7826(3) 0.157(5) Uani 1 2 d S T P . .
O4 O 0.8132(10) 0.4524(11) 0.8132(10) 0.223(18) Uani 0.25 2 d S T P . .


_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
Zn1 O5 1.914(6) 6_566 ?
Zn1 O5 1.914(6) 12_665 ?
Zn1 O5 1.914(6) . ?
Zn1 O1 1.9343(11) . ?
Zn1 Zn1 3.1588(19) 51_656 ?
Zn1 Zn1 3.1588(19) 74_655 ?
Zn1 Zn1 3.1588(19) 28_556 ?
O5 C2 1.268(7) . ?
C1 C3 1.366(11) . ?
C1 C3 1.366(11) 51_656 ?
C1 C2 1.489(14) . ?
C3 O4 1.23(3) . ?
C3 C3 1.370(18) 99_565 ?

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 Zn1 O5 107.0(2) 6_566 12_665 ?
O5 Zn1 O5 107.0(2) 6_566 . ?
O5 Zn1 O5 107.0(2) 12_665 . ?
O5 Zn1 O1 111.8(2) 6_566 . ?
O5 Zn1 O1 111.8(2) 12_665 . ?
O5 Zn1 O1 111.8(2) . . ?
O5 Zn1 Zn1 124.87(16) 6_566 51_656 ?
O5 Zn1 Zn1 124.87(16) 12_665 51_656 ?
O5 Zn1 Zn1 76.6(2) . 51_656 ?
O1 Zn1 Zn1 35.3 . 51_656 ?
O5 Zn1 Zn1 76.6(2) 6_566 74_655 ?
O5 Zn1 Zn1 124.87(16) 12_665 74_655 ?
O5 Zn1 Zn1 124.87(16) . 74_655 ?
O1 Zn1 Zn1 35.3 . 74_655 ?
Zn1 Zn1 Zn1 60.0 51_656 74_655 ?
O5 Zn1 Zn1 124.87(16) 6_566 28_556 ?
O5 Zn1 Zn1 76.6(2) 12_665 28_556 ?
O5 Zn1 Zn1 124.87(16) . 28_556 ?
O1 Zn1 Zn1 35.3 . 28_556 ?
Zn1 Zn1 Zn1 60.0 51_656 28_556 ?
Zn1 Zn1 Zn1 60.0 74_655 28_556 ?
Zn1 O1 Zn1 109.471(1) 51_656 28_556 ?
Zn1 O1 Zn1 109.471(1) 51_656 74_655 ?
Zn1 O1 Zn1 109.471(1) 28_556 74_655 ?
Zn1 O1 Zn1 109.5 51_656 . ?
Zn1 O1 Zn1 109.5 28_556 . ?
Zn1 O1 Zn1 109.5 74_655 . ?
C2 O5 Zn1 129.9(6) . . ?
C3 C1 C3 119.5(11) . 51_656 ?
C3 C1 C2 120.3(5) . . ?
C3 C1 C2 120.3(5) 51_656 . ?
O5 C2 O5 127.0(10) . 51_656 ?
O5 C2 C1 116.5(5) . . ?
O5 C2 C1 116.5(5) 51_656 . ?
O4 C3 C1 124.0(17) . . ?
O4 C3 C3 115.7(16) . 99_565 ?
C1 C3 C3 120.3(5) . 99_565 ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_Zn_H2bdc-3-py
_database_code_depnum_ccdc_archive 'CCDC 2387821'
loop_
_audit_author_name
_audit_author_address
'Hyunyong Kim'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2025-01-07 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            'C14 N O5 Zn'
_chemical_formula_weight         327.52

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   13.6279(13)
_cell_length_b                   16.9199(17)
_cell_length_c                   19.7799(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.635(3)
_cell_angle_gamma                90
_cell_volume                     4559.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.619
_cell_measurement_theta_max      26.301

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.088
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33806
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.619
_diffrn_reflns_theta_max         26.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4686
_reflns_number_gt                3759
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+69.3208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4686
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1837
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.50037(4) 0.38675(3) 0.32492(3) 0.01298(19) Uani 1 1 d . . . . .
O1 O 0.3801(3) 0.5438(2) 0.69364(18) 0.0211(8) Uani 1 1 d . . . . .
O2 O 0.4157(3) 0.5169(2) 0.80239(18) 0.0190(8) Uani 1 1 d . . . . .
O3 O 0.0852(3) 0.2094(2) 0.80259(19) 0.0221(8) Uani 1 1 d . . . . .
O4 O 0.1170(3) 0.1852(2) 0.69375(18) 0.0195(8) Uani 1 1 d . . . . .
O5 O 0.3571(3) 0.4006(2) 0.6338(2) 0.0340(11) Uani 1 1 d . . . . .
N1 N 0.5104(3) 0.3901(3) 0.4273(2) 0.0189(9) Uani 1 1 d . . . . .
C1 C 0.1255(4) 0.2252(3) 0.7478(3) 0.0186(11) Uani 1 1 d . . . . .
C2 C 0.1905(4) 0.2962(3) 0.7466(3) 0.0206(11) Uani 1 1 d . . . . .
C3 C 0.3079(4) 0.4309(3) 0.7442(3) 0.0191(11) Uani 1 1 d . . . . .
C4 C 0.3735(4) 0.5038(3) 0.7461(3) 0.0151(10) Uani 1 1 d . . . . .
C5 C 0.3019(5) 0.3810(4) 0.6871(3) 0.0280(13) Uani 1 1 d . . . . .
C6 C 0.4474(4) 0.3706(3) 0.5379(3) 0.0221(12) Uani 1 1 d . . . . .
C7 C 0.1952(5) 0.3458(4) 0.8030(3) 0.0292(14) Uani 1 1 d . . . . .
C8 C 0.5959(4) 0.4184(3) 0.4570(3) 0.0245(12) Uani 1 1 d . . . . .
C9 C 0.5329(5) 0.4014(4) 0.5663(3) 0.0279(13) Uani 1 1 d . . . . .
C10 C 0.2407(5) 0.3145(4) 0.6882(3) 0.0272(13) Uani 1 1 d . . . . .
C11 C 0.3628(5) 0.3429(4) 0.5796(3) 0.0303(14) Uani 1 1 d . . . . .
C12 C 0.6078(5) 0.4266(4) 0.5263(3) 0.0297(14) Uani 1 1 d . . . . .
C13 C 0.4385(4) 0.3654(3) 0.4664(3) 0.0214(12) Uani 1 1 d . . . . .
C14 C 0.2555(5) 0.4126(4) 0.8010(3) 0.0310(14) Uani 1 1 d . . . . .


_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
Zn1 N1 2.027(4) . ?
Zn1 O4 2.035(4) 7_556 ?
Zn1 O2 2.039(4) 6_565 ?
Zn1 O1 2.051(4) 5_666 ?
Zn1 O3 2.052(4) 8 ?
Zn1 Zn1 2.9636(12) 2_655 ?
O1 C4 1.245(6) . ?
O2 C4 1.257(6) . ?
O3 C1 1.257(6) . ?
O4 C1 1.268(6) . ?
O5 C5 1.355(7) . ?
O5 C11 1.453(7) . ?
N1 C13 1.331(7) . ?
N1 C8 1.376(7) . ?
C1 C2 1.493(7) . ?
C2 C10 1.395(8) . ?
C2 C7 1.395(8) . ?
C3 C14 1.383(8) . ?
C3 C5 1.411(8) . ?
C3 C4 1.523(7) . ?
C5 C10 1.401(8) . ?
C6 C9 1.381(9) . ?
C6 C13 1.418(8) . ?
C6 C11 1.512(8) . ?
C7 C14 1.398(8) . ?
C8 C12 1.383(8) . ?
C9 C12 1.376(8) . ?

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
N1 Zn1 O4 103.19(17) . 7_556 ?
N1 Zn1 O2 102.56(16) . 6_565 ?
O4 Zn1 O2 90.10(15) 7_556 6_565 ?
N1 Zn1 O1 97.57(17) . 5_666 ?
O4 Zn1 O1 159.16(15) 7_556 5_666 ?
O2 Zn1 O1 87.12(15) 6_565 5_666 ?
N1 Zn1 O3 102.41(16) . 8 ?
O4 Zn1 O3 86.06(15) 7_556 8 ?
O2 Zn1 O3 154.95(15) 6_565 8 ?
O1 Zn1 O3 87.77(16) 5_666 8 ?
N1 Zn1 Zn1 176.01(14) . 2_655 ?
O4 Zn1 Zn1 80.69(10) 7_556 2_655 ?
O2 Zn1 Zn1 78.21(10) 6_565 2_655 ?
O1 Zn1 Zn1 78.52(11) 5_666 2_655 ?
O3 Zn1 Zn1 76.74(11) 8 2_655 ?
C4 O1 Zn1 122.5(3) . 5_666 ?
C4 O2 Zn1 125.2(3) . 6_566 ?
C1 O3 Zn1 128.0(3) . 8_456 ?
C1 O4 Zn1 121.6(3) . 7_556 ?
C5 O5 C11 116.9(4) . . ?
C13 N1 C8 119.3(5) . . ?
C13 N1 Zn1 122.8(4) . . ?
C8 N1 Zn1 117.9(4) . . ?
O3 C1 O4 125.6(5) . . ?
O3 C1 C2 117.2(5) . . ?
O4 C1 C2 117.2(5) . . ?
C10 C2 C7 121.1(5) . . ?
C10 C2 C1 119.8(5) . . ?
C7 C2 C1 119.0(5) . . ?
C14 C3 C5 119.7(5) . . ?
C14 C3 C4 118.6(5) . . ?
C5 C3 C4 121.7(5) . . ?
O1 C4 O2 126.9(5) . . ?
O1 C4 C3 118.4(5) . . ?
O2 C4 C3 114.7(4) . . ?
O5 C5 C10 123.5(5) . . ?
O5 C5 C3 117.2(5) . . ?
C10 C5 C3 119.3(5) . . ?
C9 C6 C13 118.4(5) . . ?
C9 C6 C11 122.8(5) . . ?
C13 C6 C11 118.7(5) . . ?
C2 C7 C14 118.5(5) . . ?
N1 C8 C12 122.1(5) . . ?
C12 C9 C6 120.9(5) . . ?
C2 C10 C5 119.8(5) . . ?
O5 C11 C6 104.6(5) . . ?
C9 C12 C8 118.1(6) . . ?
N1 C13 C6 121.1(5) . . ?
C3 C14 C7 121.5(5) . . ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.132



####################################################################### 
# 
# 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_oligoIRMOF-1-pyridinetriazole
_database_code_depnum_ccdc_archive 'CCDC 2387824'
loop_
_audit_author_name
_audit_author_address
'Hyunyong Kim'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2025-01-07 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            'C96 O64 Zn16'
_chemical_formula_weight         3222.88

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

_cell_length_a                   25.6731(8)
_cell_length_b                   25.6731(8)
_cell_length_c                   25.6731(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16921.3(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6815
_cell_measurement_theta_min      2.632
_cell_measurement_theta_max      22.619

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.633
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.146
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37095
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.631
_diffrn_reflns_theta_max         24.709
_diffrn_reflns_theta_full        24.709
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             773
_reflns_number_gt                505
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1101P)²+45.6122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         773
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.2272
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.000
_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
Zn01 Zn 0.29349(3) 0.70651(3) 0.70651(3) 0.0770(7) Uani 1 6 d S T P . .
O1 O 0.250000 0.750000 0.750000 0.073(3) Uani 1 24 d S T P . .
O2 O 0.3662(2) 0.71891(19) 0.71891(19) 0.150(3) Uani 1 2 d S T P . .
C1 C 0.3883(4) 0.750000 0.750000 0.129(4) Uani 1 4 d S T P . .
C2 C 0.4464(4) 0.750000 0.750000 0.135(5) Uani 1 4 d S T P . .
C3 C 0.4733(4) 0.7818(3) 0.7818(3) 0.178(6) Uani 1 2 d S T P . .
O3 O 0.4517(13) 0.8132(11) 0.8132(11) 0.26(2) Uani 0.25 2 d S T P . .


_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
Zn01 O2 1.920(6) . ?
Zn01 O2 1.920(6) 10_656 ?
Zn01 O2 1.920(6) 7_665 ?
Zn01 O1 1.9341(12) . ?
Zn01 Zn01 3.158(2) 28_566 ?
Zn01 Zn01 3.158(2) 51_556 ?
Zn01 Zn01 3.158(2) 74_565 ?
O2 C1 1.263(7) . ?
C1 C2 1.493(15) . ?
C2 C3 1.343(12) 28_566 ?
C2 C3 1.343(13) . ?
C3 O3 1.27(3) . ?
C3 C3 1.37(2) 100_655 ?

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
O2 Zn01 O2 107.2(2) . 10_656 ?
O2 Zn01 O2 107.2(2) . 7_665 ?
O2 Zn01 O2 107.2(2) 10_656 7_665 ?
O2 Zn01 O1 111.7(2) . . ?
O2 Zn01 O1 111.7(2) 10_656 . ?
O2 Zn01 O1 111.7(2) 7_665 . ?
O2 Zn01 Zn01 76.4(2) . 28_566 ?
O2 Zn01 Zn01 124.76(17) 10_656 28_566 ?
O2 Zn01 Zn01 124.76(17) 7_665 28_566 ?
O1 Zn01 Zn01 35.3 . 28_566 ?
O2 Zn01 Zn01 124.76(17) . 51_556 ?
O2 Zn01 Zn01 124.76(17) 10_656 51_556 ?
O2 Zn01 Zn01 76.4(2) 7_665 51_556 ?
O1 Zn01 Zn01 35.3 . 51_556 ?
Zn01 Zn01 Zn01 60.0 28_566 51_556 ?
O2 Zn01 Zn01 124.76(17) . 74_565 ?
O2 Zn01 Zn01 76.4(2) 10_656 74_565 ?
O2 Zn01 Zn01 124.76(17) 7_665 74_565 ?
O1 Zn01 Zn01 35.3 . 74_565 ?
Zn01 Zn01 Zn01 60.0 28_566 74_565 ?
Zn01 Zn01 Zn01 60.0 51_556 74_565 ?
Zn01 O1 Zn01 109.471(1) 28_566 . ?
Zn01 O1 Zn01 109.471(1) 28_566 74_565 ?
Zn01 O1 Zn01 109.5 . 74_565 ?
Zn01 O1 Zn01 109.471(1) 28_566 51_556 ?
Zn01 O1 Zn01 109.5 . 51_556 ?
Zn01 O1 Zn01 109.5 74_565 51_556 ?
C1 O2 Zn01 130.2(7) . . ?
O2 C1 O2 126.7(11) 28_566 . ?
O2 C1 C2 116.7(6) 28_566 . ?
O2 C1 C2 116.7(6) . . ?
C3 C2 C3 118.3(12) 28_566 . ?
C3 C2 C1 120.8(6) 28_566 . ?
C3 C2 C1 120.8(6) . . ?
O3 C3 C2 123(2) . . ?
O3 C3 C3 115.9(19) . 100_655 ?
C2 C3 C3 120.8(6) . 100_655 ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_oligoIRMOF-1-biphenyltriazole
_database_code_depnum_ccdc_archive 'CCDC 2387825'
loop_
_audit_author_name
_audit_author_address
'Hyunyong Kim'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2025-01-07 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            'C96 O64 Zn16'
_chemical_formula_weight         3222.88

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

_cell_length_a                   25.6846(8)
_cell_length_b                   25.6846(8)
_cell_length_c                   25.6846(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16944.1(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8074
_cell_measurement_theta_min      2.630
_cell_measurement_theta_max      23.083

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.632
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.144
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44614
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         24.698
_diffrn_reflns_theta_full        24.698
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             775
_reflns_number_gt                548
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1559P)²+58.7448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         775
_refine_ls_number_parameters     31
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.2786
_refine_ls_wR_factor_gt          0.2059
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.70648(3) 0.70648(3) 0.29352(3) 0.0622(8) Uani 1 6 d S TU P . .
O1 O 0.750000 0.750000 0.250000 0.060(3) Uani 1 24 d S TU P . .
O2 O 0.7193(2) 0.7193(2) 0.3662(3) 0.125(3) Uani 1 2 d S TU P . .
C1 C 0.750000 0.750000 0.3882(4) 0.107(4) Uani 1 4 d S TU P . .
C2 C 0.750000 0.750000 0.4457(5) 0.127(5) Uani 1 4 d S TU P . .
C3 C 0.7824(3) 0.7824(3) 0.4724(4) 0.170(7) Uani 1 2 d S TU P . .
O3 O 0.8169(10) 0.8169(10) 0.4514(12) 0.24(2) Uani 0.25 2 d S TU P . .


_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
Zn1 O2 1.925(7) . ?
Zn1 O2 1.925(7) 11_566 ?
Zn1 O2 1.925(7) 8_656 ?
Zn1 O1 1.9361(13) . ?
O2 C1 1.248(8) . ?
C1 C2 1.477(16) . ?
C2 C3 1.362(14) . ?
C2 C3 1.362(13) 74_665 ?
C3 O3 1.36(3) . ?
C3 C3 1.42(2) 98_556 ?

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
O2 Zn1 O2 107.7(3) . 11_566 ?
O2 Zn1 O2 107.7(3) . 8_656 ?
O2 Zn1 O2 107.7(3) 11_566 8_656 ?
O2 Zn1 O1 111.2(2) . . ?
O2 Zn1 O1 111.2(2) 11_566 . ?
O2 Zn1 O1 111.2(2) 8_656 . ?
Zn1 O1 Zn1 109.5 74_665 28_565 ?
Zn1 O1 Zn1 109.5 74_665 51_655 ?
Zn1 O1 Zn1 109.5 28_565 51_655 ?
Zn1 O1 Zn1 109.471(1) 74_665 . ?
Zn1 O1 Zn1 109.471(1) 28_565 . ?
Zn1 O1 Zn1 109.471(1) 51_655 . ?
C1 O2 Zn1 130.9(7) . . ?
O2 C1 O2 126.3(11) . 74_665 ?
O2 C1 C2 116.9(6) . . ?
O2 C1 C2 116.8(6) 74_665 . ?
C3 C2 C3 119.4(13) . 74_665 ?
C3 C2 C1 120.3(7) . . ?
C3 C2 C1 120.3(7) 74_665 . ?
C2 C3 O3 126.4(17) . . ?
C2 C3 C3 120.3(7) . 98_556 ?
O3 C3 C3 113.3(15) . 98_556 ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_oligoIRMOF-1-triazole2-o-xylyl
_database_code_depnum_ccdc_archive 'CCDC 2387826'
loop_
_audit_author_name
_audit_author_address
'Hyunyong Kim'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-09-29 deposited with the CCDC.	2025-01-07 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            'C96 O64 Zn16'
_chemical_formula_weight         3222.88

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

_cell_length_a                   25.6483(6)
_cell_length_b                   25.6483(6)
_cell_length_c                   25.6483(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16872.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.634
_cell_measurement_theta_max      24.430

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.634
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.149
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68819
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.634
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             921
_reflns_number_gt                628
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1246P)²+60.2638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         921
_refine_ls_number_parameters     31
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.2512
_refine_ls_wR_factor_gt          0.2080
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.29351(3) 0.29351(3) 0.70649(3) 0.0724(6) Uani 1 6 d S TU P . .
O1 O 0.250000 0.250000 0.750000 0.068(3) Uani 1 24 d S TU P . .
O2 O 0.28090(19) 0.28090(19) 0.6334(2) 0.144(2) Uani 1 2 d S TU P . .
C1 C 0.250000 0.250000 0.5526(4) 0.126(4) Uani 1 4 d S TU P . .
C2 C 0.2204(3) 0.2204(3) 0.5256(4) 0.165(5) Uani 1 2 d S TU P . .
C3 C 0.250000 0.250000 0.6117(4) 0.120(4) Uani 1 4 d S TU P . .
O3 O 0.1820(10) 0.1820(10) 0.5500(12) 0.213(15) Uani 0.25 2 d S TU P . .


_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
Zn1 O2 1.929(6) 8_656 ?
Zn1 O2 1.929(6) 11_566 ?
Zn1 O2 1.929(6) . ?
Zn1 O1 1.9327(12) . ?
Zn1 Zn1 3.1560(19) 74 ?
Zn1 Zn1 3.1560(19) 28_556 ?
Zn1 Zn1 3.1560(19) 51_556 ?
O2 C3 1.252(7) . ?
C1 C2 1.278(12) . ?
C1 C2 1.278(12) 74 ?
C1 C3 1.515(15) . ?
C2 C2 1.312(18) 98_556 ?
C2 O3 1.53(3) . ?

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
O2 Zn1 O2 107.3(2) 8_656 11_566 ?
O2 Zn1 O2 107.3(2) 8_656 . ?
O2 Zn1 O2 107.3(2) 11_566 . ?
O2 Zn1 O1 111.6(2) 8_656 . ?
O2 Zn1 O1 111.6(2) 11_566 . ?
O2 Zn1 O1 111.5(2) . . ?
O2 Zn1 Zn1 124.64(17) 8_656 74 ?
O2 Zn1 Zn1 124.64(17) 11_566 74 ?
O2 Zn1 Zn1 76.3(2) . 74 ?
O1 Zn1 Zn1 35.3 . 74 ?
O2 Zn1 Zn1 76.3(2) 8_656 28_556 ?
O2 Zn1 Zn1 124.64(17) 11_566 28_556 ?
O2 Zn1 Zn1 124.64(17) . 28_556 ?
O1 Zn1 Zn1 35.3 . 28_556 ?
Zn1 Zn1 Zn1 59.997(1) 74 28_556 ?
O2 Zn1 Zn1 124.64(17) 8_656 51_556 ?
O2 Zn1 Zn1 76.3(2) 11_566 51_556 ?
O2 Zn1 Zn1 124.64(17) . 51_556 ?
O1 Zn1 Zn1 35.3 . 51_556 ?
Zn1 Zn1 Zn1 60.0 74 51_556 ?
Zn1 Zn1 Zn1 60.0 28_556 51_556 ?
Zn1 O1 Zn1 109.471(1) 74 28_556 ?
Zn1 O1 Zn1 109.5 74 51_556 ?
Zn1 O1 Zn1 109.5 28_556 51_556 ?
Zn1 O1 Zn1 109.5 74 . ?
Zn1 O1 Zn1 109.5 28_556 . ?
Zn1 O1 Zn1 109.5 51_556 . ?
C3 O2 Zn1 130.2(6) . . ?
C2 C1 C2 114.3(13) . 74 ?
C2 C1 C3 122.9(6) . . ?
C2 C1 C3 122.9(6) 74 . ?
C1 C2 C2 122.9(6) . 98_556 ?
C1 C2 O3 122.9(15) . . ?
C2 C2 O3 114.3(13) 98_556 . ?
O2 C3 O2 127.0(10) . 74 ?
O2 C3 C1 116.5(5) . . ?
O2 C3 C1 116.5(5) 74 . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.069



