# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_zr-mof-2
_database_code_depnum_ccdc_archive 'CCDC 2026201'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C256 H224 N16 O128 Zr24)'
_chemical_formula_sum            'C32 H24 N2 O16 Zr3'
_chemical_formula_weight         966.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   15.20200(10)
_cell_length_b                   15.20200(10)
_cell_length_c                   60.5990(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14004.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15361
_cell_measurement_temperature    224(9)
_cell_measurement_theta_max      71.0040
_cell_measurement_theta_min      2.8680
_shelx_estimated_absorpt_T_max   0.506
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    3.942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            16566
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.344
_diffrn_reflns_theta_min         2.917
_diffrn_ambient_temperature      224(9)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -56.64   0.38    0.50    --    0.00 -38.00 150.00   72
  2  ω    -21.00  15.10   0.38    0.50    --    0.00 -38.00 150.00   95
  3  ω    118.00 175.00   0.38    2.00    --   89.30  77.00 120.00  150
  4  ω     65.00  91.22   0.38    2.00    --   89.30 -30.00   0.00   69
  5  ω      3.00  45.18   0.38    2.00    --   89.30 -30.00   0.00  111
  6  ω     71.00 105.20   0.38    2.00    --   89.30  77.00 120.00   90
  7  ω     86.00 175.30   0.38    2.00    --   89.30  45.00 -90.00  235
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3313
_reflns_number_total             3619
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.950
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+40.7002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Ternary CH refined with riding coordinates:
 O3(H3), O2(H2)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zr2 Zr 0.5000 0.7500 0.41552(2) 0.01897(15) Uani 1 4 d S T P . .
Zr1 Zr 0.38362(2) 0.63362(2) 0.3750 0.02679(14) Uani 1 2 d S T P . .
O3 O 0.40108(16) 0.7500 0.39237(4) 0.0230(5) Uani 1 2 d S T P . .
H3 H 0.3488 0.7500 0.4018 0.028 Uiso 1 2 calc RS T P . .
O2 O 0.5000 0.61585(18) 0.39724(4) 0.0268(6) Uani 1 2 d S T P . .
H2 H 0.5000 0.5631 0.4065 0.032 Uiso 1 2 calc RS T P . .
O4 O 0.58936(12) 0.83607(14) 0.43477(3) 0.0298(5) Uani 1 1 d . . . . .
O5 O 0.67103(15) 0.90140(18) 0.40849(3) 0.0465(6) Uani 1 1 d . . . . .
O1 O 0.23987(18) 0.6404(2) 0.37285(4) 0.0650(9) Uani 1 1 d . . . . .
H1A H 0.2000 0.6561 0.3837 0.097 Uiso 1 1 d GR . . . .
H1B H 0.2048 0.6277 0.3608 0.097 Uiso 1 1 d GR . . . .
N1 N 1.0000 0.9782(3) 0.47823(6) 0.0440(10) Uani 1 2 d S T P . .
C2 C 0.71661(18) 0.9164(2) 0.44522(5) 0.0336(7) Uani 1 1 d . . . . .
C8 C 0.92421(18) 0.9883(3) 0.48883(5) 0.0396(8) Uani 1 1 d . . . . .
C1 C 0.65323(19) 0.8825(2) 0.42809(5) 0.0332(7) Uani 1 1 d . . . . .
C5 C 0.84523(19) 0.9704(2) 0.47479(5) 0.0380(7) Uani 1 1 d . . . . .
C3 C 0.7153(2) 0.8867(3) 0.46668(5) 0.0408(8) Uani 1 1 d . . . . .
H3A H 0.6716 0.8479 0.4712 0.049 Uiso 1 1 calc R . . . .
C4 C 0.7788(2) 0.9143(3) 0.48150(5) 0.0433(8) Uani 1 1 d . . . . .
H4 H 0.7767 0.8950 0.4961 0.052 Uiso 1 1 calc R . . . .
C6 C 0.8449(2) 1.0018(3) 0.45354(6) 0.0499(9) Uani 1 1 d . . . . .
H6 H 0.8881 1.0413 0.4491 0.060 Uiso 1 1 calc R . . . .
C7 C 0.7808(2) 0.9752(3) 0.43865(6) 0.0478(9) Uani 1 1 d . . . . .
H7 H 0.7811 0.9969 0.4243 0.057 Uiso 1 1 calc R . . . .


_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
Zr2 Zr1 3.5055(4) 19_576 ?
Zr2 Zr1 3.5055(4) 10_564 ?
Zr2 Zr1 3.5055(4) 28_656 ?
Zr2 Zr1 3.5055(4) . ?
Zr2 O3 2.056(2) 10_564 ?
Zr2 O3 2.056(2) . ?
Zr2 O2 2.321(3) . ?
Zr2 O2 2.321(3) 10_564 ?
Zr2 O4 2.218(2) 22_655 ?
Zr2 O4 2.218(2) . ?
Zr2 O4 2.218(2) 29_565 ?
Zr2 O4 2.218(2) 10_564 ?
Zr1 Zr2 3.5055(4) 19_576 ?
Zr1 Zr1 3.5385(5) 28_656 ?
Zr1 Zr1 3.5385(5) 19_576 ?
Zr1 O3 2.0758(12) . ?
Zr1 O3 2.0759(12) 28_656 ?
Zr1 O2 2.2404(15) . ?
Zr1 O2 2.2404(15) 19_576 ?
Zr1 O5 2.257(2) 8_665 ?
Zr1 O5 2.257(2) 10_564 ?
Zr1 O1 2.192(3) . ?
Zr1 O1 2.192(3) 15_445 ?
O3 Zr1 2.0758(12) 19_576 ?
O3 H3 0.9800 . ?
O2 Zr1 2.2404(15) 28_656 ?
O2 H2 0.9800 . ?
O4 C1 1.266(4) . ?
O5 Zr1 2.256(2) 10_564 ?
O5 C1 1.252(4) . ?
O1 H1A 0.9275 . ?
O1 H1B 0.9270 . ?
N1 C8 1.328(3) . ?
N1 C8 1.328(3) 22_755 ?
C2 C1 1.507(4) . ?
C2 C3 1.377(4) . ?
C2 C7 1.382(4) . ?
C8 C8 1.400(5) 6_576 ?
C8 C5 1.497(4) . ?
C5 C4 1.383(5) . ?
C5 C6 1.373(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.388(4) . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zr1 Zr2 Zr1 91.083(12) 10_564 . ?
Zr1 Zr2 Zr1 60.623(7) 28_656 10_564 ?
Zr1 Zr2 Zr1 60.623(7) 19_576 10_564 ?
Zr1 Zr2 Zr1 60.623(7) 19_576 . ?
Zr1 Zr2 Zr1 60.623(7) 28_656 . ?
Zr1 Zr2 Zr1 91.083(12) 19_576 28_656 ?
O3 Zr2 Zr1 32.14(2) . . ?
O3 Zr2 Zr1 83.76(6) . 28_656 ?
O3 Zr2 Zr1 32.14(2) 10_564 28_656 ?
O3 Zr2 Zr1 32.14(2) . 19_576 ?
O3 Zr2 Zr1 83.77(6) 10_564 . ?
O3 Zr2 Zr1 83.77(6) 10_564 19_576 ?
O3 Zr2 Zr1 32.14(2) 10_564 10_564 ?
O3 Zr2 Zr1 83.76(6) . 10_564 ?
O3 Zr2 O3 93.99(14) 10_564 . ?
O3 Zr2 O2 71.00(5) . 10_564 ?
O3 Zr2 O2 71.00(5) 10_564 10_564 ?
O3 Zr2 O2 71.01(5) 10_564 . ?
O3 Zr2 O2 71.00(5) . . ?
O3 Zr2 O4 143.78(5) 10_564 22_655 ?
O3 Zr2 O4 143.78(5) . . ?
O3 Zr2 O4 84.89(8) . 10_564 ?
O3 Zr2 O4 143.78(5) 10_564 10_564 ?
O3 Zr2 O4 84.88(8) 10_564 29_565 ?
O3 Zr2 O4 84.89(8) . 22_655 ?
O3 Zr2 O4 143.78(5) . 29_565 ?
O3 Zr2 O4 84.89(8) 10_564 . ?
O2 Zr2 Zr1 38.94(4) . 28_656 ?
O2 Zr2 Zr1 96.27(5) . 10_564 ?
O2 Zr2 Zr1 96.27(5) 10_564 . ?
O2 Zr2 Zr1 96.27(5) . 19_576 ?
O2 Zr2 Zr1 38.94(4) . . ?
O2 Zr2 Zr1 38.94(4) 10_564 10_564 ?
O2 Zr2 Zr1 38.94(4) 10_564 19_576 ?
O2 Zr2 Zr1 96.27(5) 10_564 28_656 ?
O2 Zr2 O2 122.99(12) . 10_564 ?
O4 Zr2 Zr1 112.32(5) 10_564 28_656 ?
O4 Zr2 Zr1 167.25(5) . . ?
O4 Zr2 Zr1 167.25(5) 22_655 28_656 ?
O4 Zr2 Zr1 110.92(5) 22_655 . ?
O4 Zr2 Zr1 76.20(5) 29_565 28_656 ?
O4 Zr2 Zr1 167.25(5) 29_565 19_576 ?
O4 Zr2 Zr1 110.92(5) . 28_656 ?
O4 Zr2 Zr1 76.20(5) 10_564 . ?
O4 Zr2 Zr1 167.25(5) 10_564 10_564 ?
O4 Zr2 Zr1 112.32(5) 29_565 . ?
O4 Zr2 Zr1 112.32(5) 22_655 10_564 ?
O4 Zr2 Zr1 76.20(5) 22_655 19_576 ?
O4 Zr2 Zr1 110.92(5) 29_565 10_564 ?
O4 Zr2 Zr1 112.32(5) . 19_576 ?
O4 Zr2 Zr1 76.21(5) . 10_564 ?
O4 Zr2 Zr1 110.92(5) 10_564 19_576 ?
O4 Zr2 O2 140.31(5) 29_565 10_564 ?
O4 Zr2 O2 74.49(7) 22_655 10_564 ?
O4 Zr2 O2 140.31(5) 10_564 10_564 ?
O4 Zr2 O2 74.49(7) . 10_564 ?
O4 Zr2 O2 74.49(7) 29_565 . ?
O4 Zr2 O2 140.31(5) . . ?
O4 Zr2 O2 140.31(5) 22_655 . ?
O4 Zr2 O2 74.49(7) 10_564 . ?
O4 Zr2 O4 75.54(10) 10_564 29_565 ?
O4 Zr2 O4 75.54(10) 22_655 . ?
O4 Zr2 O4 116.52(11) 22_655 29_565 ?
O4 Zr2 O4 72.31(11) 10_564 22_655 ?
O4 Zr2 O4 116.52(11) 10_564 . ?
O4 Zr2 O4 72.31(11) 29_565 . ?
Zr2 Zr1 Zr2 88.916(12) 19_576 . ?
Zr2 Zr1 Zr1 59.688(3) . 19_576 ?
Zr2 Zr1 Zr1 59.688(4) 19_576 28_656 ?
Zr2 Zr1 Zr1 59.688(3) 19_576 19_576 ?
Zr2 Zr1 Zr1 59.688(4) . 28_656 ?
Zr1 Zr1 Zr1 90.0 19_576 28_656 ?
O3 Zr1 Zr2 31.79(6) 28_656 19_576 ?
O3 Zr1 Zr2 81.98(6) 28_656 . ?
O3 Zr1 Zr2 81.98(6) . 19_576 ?
O3 Zr1 Zr2 31.80(6) . . ?
O3 Zr1 Zr1 82.65(7) 28_656 19_576 ?
O3 Zr1 Zr1 31.54(5) 28_656 28_656 ?
O3 Zr1 Zr1 82.65(7) . 28_656 ?
O3 Zr1 Zr1 31.54(5) . 19_576 ?
O3 Zr1 O3 92.24(14) . 28_656 ?
O3 Zr1 O2 72.34(9) . . ?
O3 Zr1 O2 72.34(9) 28_656 19_576 ?
O3 Zr1 O2 69.36(7) 28_656 . ?
O3 Zr1 O2 69.36(7) . 19_576 ?
O3 Zr1 O5 143.14(8) . 8_665 ?
O3 Zr1 O5 78.00(9) . 10_564 ?
O3 Zr1 O5 143.14(8) 28_656 10_564 ?
O3 Zr1 O5 77.99(9) 28_656 8_665 ?
O3 Zr1 O1 96.77(11) 28_656 15_445 ?
O3 Zr1 O1 144.46(8) . 15_445 ?
O3 Zr1 O1 96.77(11) . . ?
O3 Zr1 O1 144.45(8) 28_656 . ?
O2 Zr1 Zr2 94.80(5) . 19_576 ?
O2 Zr1 Zr2 94.80(5) 19_576 . ?
O2 Zr1 Zr2 40.62(7) . . ?
O2 Zr1 Zr2 40.62(7) 19_576 19_576 ?
O2 Zr1 Zr1 96.93(7) 19_576 28_656 ?
O2 Zr1 Zr1 37.84(5) . 28_656 ?
O2 Zr1 Zr1 96.92(7) . 19_576 ?
O2 Zr1 Zr1 37.84(5) 19_576 19_576 ?
O2 Zr1 O2 123.52(13) 19_576 . ?
O2 Zr1 O5 133.07(9) 19_576 10_564 ?
O2 Zr1 O5 73.82(8) . 10_564 ?
O2 Zr1 O5 133.07(9) . 8_665 ?
O2 Zr1 O5 73.82(8) 19_576 8_665 ?
O5 Zr1 Zr2 71.03(6) 8_665 19_576 ?
O5 Zr1 Zr2 71.03(6) 10_564 . ?
O5 Zr1 Zr2 159.19(6) 10_564 19_576 ?
O5 Zr1 Zr2 159.19(6) 8_665 . ?
O5 Zr1 Zr1 111.60(6) 8_665 19_576 ?
O5 Zr1 Zr1 111.60(6) 10_564 28_656 ?
O5 Zr1 Zr1 103.64(7) 8_665 28_656 ?
O5 Zr1 Zr1 103.64(7) 10_564 19_576 ?
O5 Zr1 O5 129.43(12) 8_665 10_564 ?
O1 Zr1 Zr2 115.97(7) . 19_576 ?
O1 Zr1 Zr2 121.42(8) . . ?
O1 Zr1 Zr2 121.42(8) 15_445 19_576 ?
O1 Zr1 Zr2 115.98(7) 15_445 . ?
O1 Zr1 Zr1 87.32(9) 15_445 28_656 ?
O1 Zr1 Zr1 175.66(7) 15_445 19_576 ?
O1 Zr1 Zr1 87.32(9) . 19_576 ?
O1 Zr1 Zr1 175.66(7) . 28_656 ?
O1 Zr1 O2 78.88(11) 15_445 . ?
O1 Zr1 O2 145.98(8) 15_445 19_576 ?
O1 Zr1 O2 145.98(8) . . ?
O1 Zr1 O2 78.87(11) . 19_576 ?
O1 Zr1 O5 74.25(10) 15_445 10_564 ?
O1 Zr1 O5 72.39(9) . 10_564 ?
O1 Zr1 O5 72.38(9) 15_445 8_665 ?
O1 Zr1 O5 74.25(10) . 8_665 ?
O1 Zr1 O1 95.56(18) 15_445 . ?
Zr2 O3 Zr1 116.07(7) . 19_576 ?
Zr2 O3 Zr1 116.07(7) . . ?
Zr2 O3 H3 101.1 . . ?
Zr1 O3 Zr1 116.93(11) 19_576 . ?
Zr1 O3 H3 101.1 19_576 . ?
Zr1 O3 H3 101.1 . . ?
Zr2 O2 H2 116.4 . . ?
Zr1 O2 Zr2 100.44(9) 28_656 . ?
Zr1 O2 Zr2 100.44(9) . . ?
Zr1 O2 Zr1 104.31(10) 28_656 . ?
Zr1 O2 H2 116.4 28_656 . ?
Zr1 O2 H2 116.4 . . ?
C1 O4 Zr2 129.05(18) . . ?
C1 O5 Zr1 136.0(2) . 10_564 ?
Zr1 O1 H1A 128.4 . . ?
Zr1 O1 H1B 127.7 . . ?
H1A O1 H1B 103.9 . . ?
C8 N1 C8 120.3(4) 22_755 . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 C7 119.6(3) . . ?
C7 C2 C1 118.3(3) . . ?
N1 C8 C8 119.82(18) . 6_576 ?
N1 C8 C5 113.6(3) . . ?
C8 C8 C5 126.60(15) 6_576 . ?
O4 C1 C2 117.4(3) . . ?
O5 C1 O4 126.7(3) . . ?
O5 C1 C2 115.9(3) . . ?
C4 C5 C8 122.1(3) . . ?
C6 C5 C8 118.2(3) . . ?
C6 C5 C4 119.2(3) . . ?
C2 C3 H3A 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 119.8(3) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_zr-mof-3
_database_code_depnum_ccdc_archive 'CCDC 2026203'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C256 H224 N16 O128 Zr24)'
_chemical_formula_sum            'C32 H28 N2 O16 Zr3'
_chemical_formula_weight         970.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'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'
'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'
'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'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-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'
'-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'
'-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'

_cell_length_a                   13.8240(3)
_cell_length_b                   30.0488(6)
_cell_length_c                   30.9041(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12837.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6310
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.4010
_cell_measurement_theta_min      2.8670
_shelx_estimated_absorpt_T_max   0.480
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    4.300
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11989
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.693
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2715
_reflns_number_total             3122
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.269
_refine_diff_density_min         -3.893
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1355P)²+186.1577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 O4, O3, Zr2, Zr1
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
3. Others
 Fixed Sof: H6A(0.5) H6B(0.5)
4.a Riding coordinates:
 O5(H5A,H5B)
4.b Rotating group:
 O6(H6A,H6B)
4.c Ternary CH refined with riding coordinates:
 O4(H4), O3(H3A)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C4(H4A), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zr1 Zr 0.5000 0.58198(3) 0.5000 0.0225(3) Uani 1 4 d S TU P . .
Zr2 Zr 0.37166(5) 0.5000 0.44289(2) 0.0242(3) Uani 1 2 d S TU P . .
O2 O 0.5959(3) 0.61974(12) 0.54366(12) 0.0289(9) Uani 1 1 d . . . . .
O5 O 0.2148(5) 0.5000 0.4439(2) 0.0379(15) Uani 1 2 d S T P . .
H5A H 0.1784 0.5000 0.4661 0.057 Uiso 1 2 d RS T P . .
H5B H 0.1759 0.5000 0.4226 0.057 Uiso 1 2 d RS T P . .
O4 O 0.3720(4) 0.53924(19) 0.5000 0.0318(8) Uani 1 2 d S TU P . .
H4 H 0.3143 0.5581 0.5000 0.038 Uiso 1 2 calc RS T P . .
O6 O 0.3842(6) 0.5000 0.3718(2) 0.0499(18) Uani 1 2 d S T P . .
H6A H 0.3305 0.5109 0.3583 0.075 Uiso 0.5 1 d GR . . . .
H6B H 0.3875 0.4721 0.3603 0.075 Uiso 0.5 1 d GR . . . .
N1 N 0.7500 0.7044(2) 0.7500 0.0226(13) Uani 1 2 d S T P . .
O1 O 0.6775(4) 0.56713(14) 0.57967(14) 0.0431(12) Uani 1 1 d . . . . .
C1 C 0.7455(4) 0.72656(17) 0.71254(16) 0.0225(11) Uani 1 1 d . . . . .
C3 C 0.6663(4) 0.71125(18) 0.64068(17) 0.0292(12) Uani 1 1 d . . . . .
H3 H 0.6400 0.7397 0.6408 0.035 Uiso 1 1 calc R . . . .
C7 C 0.7683(5) 0.65592(18) 0.67255(18) 0.0330(14) Uani 1 1 d . . . . .
H7 H 0.8113 0.6469 0.6940 0.040 Uiso 1 1 calc R . . . .
C2 C 0.7280(4) 0.69842(17) 0.67425(16) 0.0244(12) Uani 1 1 d . . . . .
C5 C 0.6818(5) 0.63974(17) 0.60729(17) 0.0292(13) Uani 1 1 d . . . . .
C4 C 0.6437(4) 0.68267(18) 0.60757(18) 0.0291(12) Uani 1 1 d . . . . .
H4A H 0.6030 0.6919 0.5854 0.035 Uiso 1 1 calc R . . . .
C8 C 0.6505(5) 0.60674(19) 0.57386(18) 0.0307(13) Uani 1 1 d . . . . .
C6 C 0.7451(5) 0.62702(18) 0.63925(18) 0.0355(14) Uani 1 1 d . . . . .
H6 H 0.7725 0.5988 0.6385 0.043 Uiso 1 1 calc R . . . .
O3 O 0.5000 0.5408(2) 0.44261(18) 0.0369(8) Uani 1 2 d S TU P . .
H3A H 0.5000 0.5598 0.4168 0.044 Uiso 1 2 calc RS 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
Zr1 Zr2 3.5115(7) . ?
Zr1 Zr2 3.5115(7) 2_665 ?
Zr1 Zr2 3.5115(7) 18_556 ?
Zr1 Zr2 3.5115(7) 17_666 ?
Zr1 O2 2.206(4) 3_656 ?
Zr1 O2 2.206(4) . ?
Zr1 O2 2.206(4) 20_655 ?
Zr1 O2 2.206(4) 18_556 ?
Zr1 O4 2.186(6) . ?
Zr1 O4 2.186(6) 3_656 ?
Zr1 O3 2.163(5) . ?
Zr1 O3 2.163(5) 18_556 ?
Zr2 Zr1 3.5115(7) 17_666 ?
Zr2 Zr2 3.5483(14) 2_665 ?
Zr2 Zr2 3.5301(11) 18_556 ?
Zr2 O5 2.169(7) . ?
Zr2 O4 2.123(3) . ?
Zr2 O4 2.123(3) 19_565 ?
Zr2 O6 2.204(7) . ?
Zr2 O1 2.240(4) 17_666 ?
Zr2 O1 2.240(4) 3_656 ?
Zr2 O3 2.156(4) . ?
Zr2 O3 2.156(4) 2_665 ?
O2 C8 1.262(7) . ?
O5 H5A 0.8502 . ?
O5 H5B 0.8497 . ?
O4 Zr2 2.123(3) 18_556 ?
O4 H4 0.9800 . ?
O6 H6A 0.9123 . ?
O6 H6B 0.9128 . ?
N1 C1 1.337(6) . ?
N1 C1 1.337(6) 11_656 ?
O1 Zr2 2.240(4) 17_666 ?
O1 C8 1.260(7) . ?
C1 C1 1.414(10) 14_665 ?
C1 C2 1.474(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.398(8) . ?
C3 C4 1.372(8) . ?
C7 H7 0.9300 . ?
C7 C2 1.394(7) . ?
C7 C6 1.385(8) . ?
C5 C4 1.394(8) . ?
C5 C8 1.496(7) . ?
C5 C6 1.373(8) . ?
C4 H4A 0.9300 . ?
C6 H6 0.9300 . ?
O3 Zr2 2.156(4) 2_665 ?
O3 H3A 0.9800 . ?

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
Zr2 Zr1 Zr2 60.35(2) 2_665 17_666 ?
Zr2 Zr1 Zr2 90.91(2) 18_556 2_665 ?
Zr2 Zr1 Zr2 60.69(2) . 2_665 ?
Zr2 Zr1 Zr2 60.35(2) . 18_556 ?
Zr2 Zr1 Zr2 60.69(2) 18_556 17_666 ?
Zr2 Zr1 Zr2 90.91(2) . 17_666 ?
O2 Zr1 Zr2 166.40(10) 18_556 18_556 ?
O2 Zr1 Zr2 111.38(11) 3_656 18_556 ?
O2 Zr1 Zr2 75.50(10) 20_655 18_556 ?
O2 Zr1 Zr2 75.50(10) 3_656 . ?
O2 Zr1 Zr2 110.92(10) 20_655 17_666 ?
O2 Zr1 Zr2 111.38(11) 20_655 . ?
O2 Zr1 Zr2 166.40(10) . . ?
O2 Zr1 Zr2 75.50(10) . 17_666 ?
O2 Zr1 Zr2 166.40(10) 3_656 17_666 ?
O2 Zr1 Zr2 110.92(10) 18_556 . ?
O2 Zr1 Zr2 111.38(11) 18_556 17_666 ?
O2 Zr1 Zr2 75.50(10) 18_556 2_665 ?
O2 Zr1 Zr2 111.38(11) . 2_665 ?
O2 Zr1 Zr2 110.92(10) 3_656 2_665 ?
O2 Zr1 Zr2 166.40(10) 20_655 2_665 ?
O2 Zr1 Zr2 110.92(10) . 18_556 ?
O2 Zr1 O2 118.1(2) 3_656 . ?
O2 Zr1 O2 73.9(2) 3_656 18_556 ?
O2 Zr1 O2 75.4(2) 3_656 20_655 ?
O2 Zr1 O2 73.9(2) 20_655 . ?
O2 Zr1 O2 118.1(2) 20_655 18_556 ?
O2 Zr1 O2 75.4(2) 18_556 . ?
O4 Zr1 Zr2 34.82(8) . 18_556 ?
O4 Zr1 Zr2 89.81(14) . 2_665 ?
O4 Zr1 Zr2 89.81(14) . 17_666 ?
O4 Zr1 Zr2 89.81(14) 3_656 . ?
O4 Zr1 Zr2 34.82(8) 3_656 17_666 ?
O4 Zr1 Zr2 34.82(8) . . ?
O4 Zr1 Zr2 89.81(14) 3_656 18_556 ?
O4 Zr1 Zr2 34.82(8) 3_656 2_665 ?
O4 Zr1 O2 142.06(11) 3_656 20_655 ?
O4 Zr1 O2 79.38(17) 3_656 . ?
O4 Zr1 O2 142.06(11) 3_656 3_656 ?
O4 Zr1 O2 79.38(17) . 20_655 ?
O4 Zr1 O2 142.06(11) . . ?
O4 Zr1 O2 79.38(17) . 3_656 ?
O4 Zr1 O2 142.06(11) . 18_556 ?
O4 Zr1 O2 79.38(17) 3_656 18_556 ?
O4 Zr1 O4 108.0(3) 3_656 . ?
O3 Zr1 Zr2 35.55(9) . 2_665 ?
O3 Zr1 Zr2 90.62(15) 18_556 . ?
O3 Zr1 Zr2 90.62(15) 18_556 2_665 ?
O3 Zr1 Zr2 35.55(9) . . ?
O3 Zr1 Zr2 90.62(15) . 17_666 ?
O3 Zr1 Zr2 90.62(15) . 18_556 ?
O3 Zr1 Zr2 35.55(9) 18_556 18_556 ?
O3 Zr1 Zr2 35.55(9) 18_556 17_666 ?
O3 Zr1 O2 142.74(12) 18_556 18_556 ?
O3 Zr1 O2 78.04(17) 18_556 20_655 ?
O3 Zr1 O2 142.74(12) 18_556 3_656 ?
O3 Zr1 O2 142.74(12) . . ?
O3 Zr1 O2 78.04(17) . 18_556 ?
O3 Zr1 O2 78.04(17) . 3_656 ?
O3 Zr1 O2 78.04(17) 18_556 . ?
O3 Zr1 O2 142.74(12) . 20_655 ?
O3 Zr1 O4 70.35(11) 18_556 . ?
O3 Zr1 O4 70.35(11) 18_556 3_656 ?
O3 Zr1 O4 70.35(11) . 3_656 ?
O3 Zr1 O4 70.35(11) . . ?
O3 Zr1 O3 110.2(4) . 18_556 ?
Zr1 Zr2 Zr1 89.09(2) . 17_666 ?
Zr1 Zr2 Zr2 59.653(12) 17_666 2_665 ?
Zr1 Zr2 Zr2 59.825(10) . 18_556 ?
Zr1 Zr2 Zr2 59.653(12) . 2_665 ?
Zr1 Zr2 Zr2 59.825(10) 17_666 18_556 ?
Zr2 Zr2 Zr2 90.0 18_556 2_665 ?
O5 Zr2 Zr1 119.86(10) . 17_666 ?
O5 Zr2 Zr1 119.86(10) . . ?
O5 Zr2 Zr2 179.18(16) . 2_665 ?
O5 Zr2 Zr2 89.17(16) . 18_556 ?
O5 Zr2 O6 95.3(3) . . ?
O5 Zr2 O1 72.60(14) . 3_656 ?
O5 Zr2 O1 72.60(14) . 17_666 ?
O4 Zr2 Zr1 36.01(15) 19_565 17_666 ?
O4 Zr2 Zr1 88.30(15) . 17_666 ?
O4 Zr2 Zr1 88.31(15) 19_565 . ?
O4 Zr2 Zr1 36.01(15) . . ?
O4 Zr2 Zr2 33.74(13) . 18_556 ?
O4 Zr2 Zr2 89.86(17) . 2_665 ?
O4 Zr2 Zr2 89.86(17) 19_565 2_665 ?
O4 Zr2 Zr2 33.74(13) 19_565 18_556 ?
O4 Zr2 O5 89.5(2) 19_565 . ?
O4 Zr2 O5 89.5(2) . . ?
O4 Zr2 O4 67.5(3) . 19_565 ?
O4 Zr2 O6 145.97(13) . . ?
O4 Zr2 O6 145.97(13) 19_565 . ?
O4 Zr2 O1 139.44(19) . 17_666 ?
O4 Zr2 O1 76.07(18) . 3_656 ?
O4 Zr2 O1 76.07(18) 19_565 17_666 ?
O4 Zr2 O1 139.45(18) 19_565 3_656 ?
O4 Zr2 O3 108.5(2) . 2_665 ?
O4 Zr2 O3 71.7(2) . . ?
O4 Zr2 O3 71.7(2) 19_565 2_665 ?
O4 Zr2 O3 108.5(2) 19_565 . ?
O6 Zr2 Zr1 117.47(12) . 17_666 ?
O6 Zr2 Zr1 117.47(12) . . ?
O6 Zr2 Zr2 175.5(2) . 18_556 ?
O6 Zr2 Zr2 85.5(2) . 2_665 ?
O6 Zr2 O1 73.37(14) . 3_656 ?
O6 Zr2 O1 73.37(14) . 17_666 ?
O1 Zr2 Zr1 71.22(11) 17_666 17_666 ?
O1 Zr2 Zr1 160.30(11) 17_666 . ?
O1 Zr2 Zr1 71.22(11) 3_656 . ?
O1 Zr2 Zr1 160.30(11) 3_656 17_666 ?
O1 Zr2 Zr2 107.67(13) 3_656 2_665 ?
O1 Zr2 Zr2 108.13(12) 3_656 18_556 ?
O1 Zr2 Zr2 107.67(13) 17_666 2_665 ?
O1 Zr2 Zr2 108.13(12) 17_666 18_556 ?
O1 Zr2 O1 128.5(2) 17_666 3_656 ?
O3 Zr2 Zr1 35.66(14) . . ?
O3 Zr2 Zr1 35.67(14) 2_665 17_666 ?
O3 Zr2 Zr1 89.14(16) . 17_666 ?
O3 Zr2 Zr1 89.14(16) 2_665 . ?
O3 Zr2 Zr2 34.64(14) 2_665 2_665 ?
O3 Zr2 Zr2 90.23(15) 2_665 18_556 ?
O3 Zr2 Zr2 90.22(15) . 18_556 ?
O3 Zr2 Zr2 34.64(14) . 2_665 ?
O3 Zr2 O5 145.36(14) . . ?
O3 Zr2 O5 145.36(14) 2_665 . ?
O3 Zr2 O6 86.1(2) 2_665 . ?
O3 Zr2 O6 86.1(2) . . ?
O3 Zr2 O1 139.50(19) 2_665 3_656 ?
O3 Zr2 O1 74.7(2) 2_665 17_666 ?
O3 Zr2 O1 74.7(2) . 3_656 ?
O3 Zr2 O1 139.50(19) . 17_666 ?
O3 Zr2 O3 69.3(3) 2_665 . ?
C8 O2 Zr1 130.7(4) . . ?
Zr2 O5 H5A 127.1 . . ?
Zr2 O5 H5B 128.4 . . ?
H5A O5 H5B 104.5 . . ?
Zr1 O4 H4 108.6 . . ?
Zr2 O4 Zr1 109.17(19) . . ?
Zr2 O4 Zr1 109.17(19) 18_556 . ?
Zr2 O4 Zr2 112.5(3) . 18_556 ?
Zr2 O4 H4 108.6 18_556 . ?
Zr2 O4 H4 108.6 . . ?
Zr2 O6 H6A 113.0 . . ?
Zr2 O6 H6B 113.0 . . ?
H6A O6 H6B 101.2 . . ?
C1 N1 C1 120.2(6) . 11_656 ?
C8 O1 Zr2 135.7(4) . 17_666 ?
N1 C1 C1 119.5(3) . 14_665 ?
N1 C1 C2 114.6(5) . . ?
C1 C1 C2 125.9(3) 14_665 . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.3(5) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C2 120.6(5) . . ?
C3 C2 C1 122.5(5) . . ?
C7 C2 C1 119.4(5) . . ?
C7 C2 C3 117.9(5) . . ?
C4 C5 C8 120.5(5) . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 C8 119.8(5) . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
O2 C8 C5 118.6(5) . . ?
O1 C8 O2 125.1(5) . . ?
O1 C8 C5 116.2(5) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.7 . . ?
Zr1 O3 H3A 109.5 . . ?
Zr2 O3 Zr1 108.79(17) . . ?
Zr2 O3 Zr1 108.79(17) 2_665 . ?
Zr2 O3 Zr2 110.7(3) 2_665 . ?
Zr2 O3 H3A 109.5 2_665 . ?
Zr2 O3 H3A 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_zr-mof-2-cr2o7
_database_code_depnum_ccdc_archive 'CCDC 2026202'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C256 H208 Cr6 N16 O137.2 Zr24)'
_chemical_formula_sum            'C32 H20 Cr0.75 N2 O17.15 Zr3'
_chemical_formula_weight         1019.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zr C H O N Cr'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   15.11968(7)
_cell_length_b                   15.11968(7)
_cell_length_c                   60.2341(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13769.80(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31372
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      77.3950
_cell_measurement_theta_min      2.9050
_shelx_estimated_absorpt_T_max   0.437
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    4.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4010
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            44052
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.493
_diffrn_reflns_theta_max         66.493
_diffrn_reflns_theta_min         2.935
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  87.28   0.38    4.50    --   -0.90  25.00  31.00  306
  2  ω    -88.00  28.28   0.38    4.50    --    0.90 -25.00-132.00  306
  3  ω     16.00 133.04   0.38   18.00    --  105.10 -25.00-132.00  308
  4  ω     93.00 166.72   0.38   18.00    --  105.10  25.00  31.00  194
  5  ω    -16.00  10.22   0.38    4.50    --    0.90 -82.00 -90.00   69
  6  ω    -23.00   5.12   0.38    4.50    --    0.90  82.00  30.00   74
  7  ω    -31.00  37.02   0.38    4.50    --    0.90  82.00 -60.00  179
  8  ω     70.00  99.64   0.38   18.00    --  105.10 -77.00  60.00   78
  9  ω     80.00 193.24   0.38   18.00    --  105.10  57.00   0.00  298
 10  ω    124.00 169.22   0.38   18.00    --  105.10  82.00  60.00  119
 11  ω     17.00 109.72   0.38   18.00    --  105.10 -38.00  60.00  244
 12  ω     83.00 187.12   0.38   18.00    --  105.10  82.00-180.00  274
 13  ω     16.00 130.76   0.38   18.00    --  105.10 -57.00  60.00  302
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173409000
_diffrn_orient_matrix_UB_12      0.0980736000
_diffrn_orient_matrix_UB_13      -0.0054184000
_diffrn_orient_matrix_UB_21      -0.0978477000
_diffrn_orient_matrix_UB_22      -0.0115265000
_diffrn_orient_matrix_UB_23      0.0065725000
_diffrn_orient_matrix_UB_31      0.0227134000
_diffrn_orient_matrix_UB_32      0.0251045000
_diffrn_orient_matrix_UB_33      0.0241055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3000
_reflns_number_total             3158
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      4.296
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3100P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3272
_refine_ls_wR_factor_ref         0.3389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-Zr1_$1
 2.154 with sigma of 0.02
 O5-Cr1 = Cr1-O7
 1.67 with sigma of 0.001
 O8-Cr1
 1.67 with sigma of 0.001
 O8-Cr2 = Cr2-O9
 1.67 with sigma of 0.001
 O11-Cr2 = Cr2-O10
 1.67 with sigma of 0.001
 Cr1-Cr2
 3 with sigma of 0.0005
 O9-O3_$1
 3 with sigma of 0.02
 O6-Zr1 = Zr1-O5
 2.2 with sigma of 0.02
 Zr1-O5_$2 \\sim Zr1-O9_$2
 with sigma of 0.02
 O5-O7 \\sim O9-O11
 with sigma of 0.04
 O5-O8 \\sim O9-O8
 with sigma of 0.04
 O7-O8 \\sim O11-O8
 with sigma of 0.04
 O5-O8 \\sim O8-O7
 with sigma of 0.001
 O7-O5 \\sim O5-O8
 with sigma of 0.001
 O9-O8 \\sim O8-O5
 with sigma of 0.001
 O9-O11 \\sim O11-O8
 with sigma of 0.001
 O11-O8 \\sim O8-O7
 with sigma of 0.001
 O11-O8 \\sim O8-O9
 with sigma of 0.001
 O8-O9 \\sim O9-O10
 with sigma of 0.001
 O10-O8 \\sim O8-O9
 with sigma of 0.001
 O8-O11 \\sim O11-O9
 with sigma of 0.001
 O10-O11 \\sim O11-O8
 with sigma of 0.001
 O6-Zr1 \\sim Zr1-O5
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(Cr2) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(Cr1) \\sim Ueq, Uanis(O7) \\sim Ueq,
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O5) = Uanis(Zr1)
Uanis(Cr2) = Uanis(Cr1)
4. Rigid body (RIGU) restrains
 O5, Cr1, O7, O8
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 O8, O5, Cr1, O7
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 O5, Cr1, O7, O8, O9, O11, Cr2, O10
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 O6, O5, Cr1, O7, O8, O9, O11, Cr2, O10
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 O5, Cr1, O7, O8, O9, O11, Cr2, O10, O6
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Fixed Sof: O5(0.05) Cr1(0.125) O7(0.05) O8(0.0625) O9(0.0625) O11(0.0625)
 Cr2(0.0625) O10(0.25) O6(0.75) H6A(0.75) H6B(0.75)
6.a Riding coordinates:
 O6(H6A,H6B)
6.b Ternary CH refined with riding coordinates:
 O4(H4), O3(H3)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C6(H6), C4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zr2 Zr 0.500000 0.750000 0.41563(2) 0.0253(4) Uani 1 4 d S T P A .
Zr1 Zr 0.61696(2) 0.86696(2) 0.375000 0.0333(4) Uani 1 2 d DS T P . .
O4 O 0.5997(3) 0.750000 0.39242(6) 0.0323(9) Uani 1 2 d S T P A .
H4 H 0.652187 0.750000 0.401965 0.039 Uiso 1 2 calc RS T P . .
O3 O 0.500000 0.6147(3) 0.39653(6) 0.0314(9) Uani 1 2 d DS T P . .
H3 H 0.500000 0.561396 0.405791 0.038 Uiso 1 2 calc RS T P A .
O1 O 0.4101(2) 0.6633(3) 0.43457(6) 0.0442(9) Uani 1 1 d . . . . .
O2 O 0.3326(2) 0.5933(3) 0.40833(6) 0.0569(11) Uani 1 1 d . . . . .
N1 N 0.000000 0.5147(6) 0.47734(10) 0.071(2) Uani 1 2 d S T P . .
C1 C 0.3486(3) 0.6146(3) 0.42783(9) 0.0448(12) Uani 1 1 d . . . . .
C2 C 0.2857(3) 0.5786(4) 0.44514(8) 0.0457(11) Uani 1 1 d . . . . .
C3 C 0.2832(3) 0.6111(4) 0.46602(7) 0.0462(11) Uani 1 1 d . . . . .
H3A H 0.326133 0.651781 0.470247 0.055 Uiso 1 1 calc R . . . .
C7 C 0.1554(3) 0.5243(5) 0.47484(8) 0.0598(17) Uani 1 1 d . . . . .
C5 C 0.1615(3) 0.4862(5) 0.45392(9) 0.0632(16) Uani 1 1 d . . . . .
H5 H 0.121615 0.441972 0.450076 0.076 Uiso 1 1 calc R . . . .
C6 C 0.2201(3) 0.5869(5) 0.48132(9) 0.0599(15) Uani 1 1 d . . . . .
H6 H 0.219924 0.610983 0.495531 0.072 Uiso 1 1 calc R . . . .
C8 C 0.0775(3) 0.5071(4) 0.48858(8) 0.0547(14) Uani 1 1 d . . . . .
C4 C 0.2244(4) 0.5117(6) 0.43866(12) 0.0611(16) Uani 1 1 d . . . . .
H4A H 0.226736 0.486149 0.424621 0.073 Uiso 1 1 calc R . . . .
O5 O 0.7439(3) 0.8400(2) 0.38748(9) 0.0333(4) Uani 0.05 1 d D U . A 1
Cr1 Cr 0.8078(3) 0.750000 0.38738(7) 0.0725(14) Uani 0.25 2 d DS TU P A 1
O7 O 0.8721(4) 0.750000 0.40994(8) 0.0471(9) Uani 0.1 2 d DS TU P A 1
O8 O 0.8711(3) 0.750000 0.36467(8) 0.0441(6) Uani 0.125 2 d DS TU P A 1
O9 O 0.7702(6) 0.750000 0.32715(11) 0.0453(9) Uani 0.125 2 d DS TU P A 1
O11 O 0.9438(5) 0.7981(8) 0.32504(12) 0.0440(9) Uani 0.0625 1 d D U . A 1
Cr2 Cr 0.8523(4) 0.8011(2) 0.34056(8) 0.0725(14) Uani 0.0625 1 d D U . A 1
O10 O 0.8241(7) 0.90614(6) 0.34533(10) 0.0466(9) Uani 0.25 1 d D U . A 1
O6 O 0.7558(3) 0.8598(5) 0.37403(6) 0.0568(16) Uani 0.75 1 d D U . A 2
H6A H 0.774754 0.837676 0.386110 0.085 Uiso 0.75 1 d R . . A 2
H6B H 0.777124 0.911775 0.373790 0.085 Uiso 0.75 1 d R . . A 2


_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
Zr2 Zr1 3.4992(6) . ?
Zr2 Zr1 3.4992(6) 28_656 ?
Zr2 Zr1 3.4992(6) 8_665 ?
Zr2 Zr1 3.4992(6) 19_576 ?
Zr2 O4 2.056(3) . ?
Zr2 O4 2.056(3) 10_564 ?
Zr2 O3 2.347(4) 10_564 ?
Zr2 O3 2.347(4) . ?
Zr2 O1 2.206(4) 10_564 ?
Zr2 O1 2.206(4) 29_565 ?
Zr2 O1 2.206(4) . ?
Zr2 O1 2.206(4) 22_655 ?
Zr1 O4 2.0729(17) . ?
Zr1 O4 2.0730(17) 28_656 ?
Zr1 O3 2.210(2) 8_665 ?
Zr1 O3 2.210(2) 10_564 ?
Zr1 O2 2.230(3) 8_665 ?
Zr1 O2 2.230(3) 10_564 ?
Zr1 O5 2.102(4) 15_445 ?
Zr1 O5 2.102(4) . ?
Zr1 O6 2.103(4) 15_445 ?
Zr1 O6 2.103(4) . ?
O4 H4 0.9800 . ?
O3 H3 0.9800 . ?
O1 C1 1.254(7) . ?
O2 C1 1.242(7) . ?
N1 C8 1.358(5) 22 ?
N1 C8 1.358(5) . ?
C1 C2 1.512(7) . ?
C2 C3 1.351(7) . ?
C2 C4 1.427(8) . ?
C3 H3A 0.9300 . ?
C3 C6 1.377(7) . ?
C7 C5 1.388(9) . ?
C7 C6 1.416(9) . ?
C7 C8 1.463(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(8) . ?
C6 H6 0.9300 . ?
C8 C8 1.392(10) 6_566 ?
C4 H4A 0.9300 . ?
O5 Cr1 1.6686(10) . ?
Cr1 O7 1.6706(10) . ?
Cr1 O8 1.6692(10) . ?
O8 Cr2 1.6693(10) 29_565 ?
O8 Cr2 1.6694(10) . ?
O9 Cr2 1.6700(10) 29_565 ?
O9 Cr2 1.6700(10) . ?
O11 O11 1.46(2) 29_565 ?
O11 O11 1.699(17) 22_755 ?
O11 Cr2 2.244(10) 29_565 ?
O11 Cr2 1.6702(10) . ?
Cr2 Cr2 1.544(6) 29_565 ?
Cr2 O10 1.6700(10) . ?
O6 H6A 0.8501 . ?
O6 H6B 0.8499 . ?

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
Zr1 Zr2 Zr1 91.241(18) 19_576 28_656 ?
Zr1 Zr2 Zr1 91.242(18) 8_665 . ?
Zr1 Zr2 Zr1 60.714(10) 19_576 . ?
Zr1 Zr2 Zr1 60.714(10) 28_656 8_665 ?
Zr1 Zr2 Zr1 60.714(10) 19_576 8_665 ?
Zr1 Zr2 Zr1 60.714(10) 28_656 . ?
O4 Zr2 Zr1 32.20(4) . . ?
O4 Zr2 Zr1 83.97(9) 10_564 19_576 ?
O4 Zr2 Zr1 83.97(9) . 28_656 ?
O4 Zr2 Zr1 32.20(4) . 19_576 ?
O4 Zr2 Zr1 32.21(4) 10_564 8_665 ?
O4 Zr2 Zr1 83.97(9) 10_564 . ?
O4 Zr2 Zr1 32.21(4) 10_564 28_656 ?
O4 Zr2 Zr1 83.97(9) . 8_665 ?
O4 Zr2 O4 94.3(2) 10_564 . ?
O4 Zr2 O3 70.53(6) 10_564 10_564 ?
O4 Zr2 O3 70.53(6) . 10_564 ?
O4 Zr2 O3 70.53(6) 10_564 . ?
O4 Zr2 O3 70.53(6) . . ?
O4 Zr2 O1 84.26(12) . 22_655 ?
O4 Zr2 O1 143.46(9) . . ?
O4 Zr2 O1 84.26(12) . 10_564 ?
O4 Zr2 O1 84.26(12) 10_564 29_565 ?
O4 Zr2 O1 143.46(9) . 29_565 ?
O4 Zr2 O1 143.46(9) 10_564 10_564 ?
O4 Zr2 O1 143.46(9) 10_564 22_655 ?
O4 Zr2 O1 84.26(12) 10_564 . ?
O3 Zr2 Zr1 95.61(8) 10_564 19_576 ?
O3 Zr2 Zr1 95.60(8) . . ?
O3 Zr2 Zr1 95.60(8) . 28_656 ?
O3 Zr2 Zr1 38.43(5) 10_564 . ?
O3 Zr2 Zr1 38.43(5) . 8_665 ?
O3 Zr2 Zr1 38.43(5) . 19_576 ?
O3 Zr2 Zr1 38.43(5) 10_564 28_656 ?
O3 Zr2 Zr1 95.61(8) 10_564 8_665 ?
O3 Zr2 O3 121.30(18) 10_564 . ?
O1 Zr2 Zr1 111.90(10) 29_565 . ?
O1 Zr2 Zr1 110.52(8) 29_565 8_665 ?
O1 Zr2 Zr1 111.90(10) 22_655 8_665 ?
O1 Zr2 Zr1 166.74(10) 29_565 19_576 ?
O1 Zr2 Zr1 166.74(10) 10_564 8_665 ?
O1 Zr2 Zr1 166.74(10) 22_655 28_656 ?
O1 Zr2 Zr1 75.53(10) 10_564 . ?
O1 Zr2 Zr1 110.52(8) 22_655 . ?
O1 Zr2 Zr1 75.53(10) 29_565 28_656 ?
O1 Zr2 Zr1 75.53(10) 22_655 19_576 ?
O1 Zr2 Zr1 166.74(10) . . ?
O1 Zr2 Zr1 110.52(8) . 28_656 ?
O1 Zr2 Zr1 110.52(8) 10_564 19_576 ?
O1 Zr2 Zr1 111.90(10) 10_564 28_656 ?
O1 Zr2 Zr1 75.53(10) . 8_665 ?
O1 Zr2 Zr1 111.90(10) . 19_576 ?
O1 Zr2 O3 140.47(8) . 10_564 ?
O1 Zr2 O3 140.47(8) 22_655 10_564 ?
O1 Zr2 O3 74.68(12) 22_655 . ?
O1 Zr2 O3 74.68(12) 10_564 10_564 ?
O1 Zr2 O3 140.47(8) 10_564 . ?
O1 Zr2 O3 74.68(12) 29_565 10_564 ?
O1 Zr2 O3 74.68(12) . . ?
O1 Zr2 O3 140.47(8) 29_565 . ?
O1 Zr2 O1 76.06(15) . 22_655 ?
O1 Zr2 O1 117.7(2) . 10_564 ?
O1 Zr2 O1 117.7(2) 22_655 29_565 ?
O1 Zr2 O1 72.89(18) . 29_565 ?
O1 Zr2 O1 72.89(18) 10_564 22_655 ?
O1 Zr2 O1 76.06(15) 10_564 29_565 ?
Zr2 Zr1 Zr2 88.755(18) 19_576 . ?
O4 Zr1 Zr2 31.90(9) 28_656 19_576 ?
O4 Zr1 Zr2 31.91(9) . . ?
O4 Zr1 Zr2 81.91(10) 28_656 . ?
O4 Zr1 Zr2 81.91(10) . 19_576 ?
O4 Zr1 O4 92.4(2) . 28_656 ?
O4 Zr1 O3 73.10(13) 28_656 8_665 ?
O4 Zr1 O3 68.30(10) . 8_665 ?
O4 Zr1 O3 73.11(13) . 10_564 ?
O4 Zr1 O3 68.31(10) 28_656 10_564 ?
O4 Zr1 O2 79.47(15) . 10_564 ?
O4 Zr1 O2 141.41(12) 28_656 10_564 ?
O4 Zr1 O2 141.41(12) . 8_665 ?
O4 Zr1 O2 79.47(15) 28_656 8_665 ?
O4 Zr1 O5 76.60(17) . . ?
O4 Zr1 O5 159.38(14) . 15_445 ?
O4 Zr1 O5 159.37(14) 28_656 . ?
O4 Zr1 O5 76.60(17) 28_656 15_445 ?
O4 Zr1 O6 146.21(13) . 15_445 ?
O4 Zr1 O6 95.5(2) . . ?
O4 Zr1 O6 95.5(2) 28_656 15_445 ?
O4 Zr1 O6 146.20(13) 28_656 . ?
O3 Zr1 Zr2 93.98(8) 8_665 . ?
O3 Zr1 Zr2 41.31(11) 8_665 19_576 ?
O3 Zr1 Zr2 93.98(8) 10_564 19_576 ?
O3 Zr1 Zr2 41.31(10) 10_564 . ?
O3 Zr1 O3 123.0(2) 8_665 10_564 ?
O3 Zr1 O2 134.48(14) 8_665 10_564 ?
O3 Zr1 O2 73.26(12) 10_564 10_564 ?
O3 Zr1 O2 134.48(14) 10_564 8_665 ?
O3 Zr1 O2 73.26(12) 8_665 8_665 ?
O2 Zr1 Zr2 71.31(11) 10_564 . ?
O2 Zr1 Zr2 159.84(11) 8_665 . ?
O2 Zr1 Zr2 71.31(11) 8_665 19_576 ?
O2 Zr1 Zr2 159.83(11) 10_564 19_576 ?
O2 Zr1 O2 128.7(2) 10_564 8_665 ?
O5 Zr1 Zr2 96.50(15) . . ?
O5 Zr1 Zr2 127.86(11) . 19_576 ?
O5 Zr1 Zr2 127.86(11) 15_445 . ?
O5 Zr1 Zr2 96.51(15) 15_445 19_576 ?
O5 Zr1 O3 86.55(15) . 8_665 ?
O5 Zr1 O3 123.05(16) 15_445 8_665 ?
O5 Zr1 O3 123.04(16) . 10_564 ?
O5 Zr1 O3 86.55(15) 15_445 10_564 ?
O5 Zr1 O2 98.19(19) . 8_665 ?
O5 Zr1 O2 54.39(15) 15_445 8_665 ?
O5 Zr1 O2 98.19(19) 15_445 10_564 ?
O5 Zr1 O2 54.38(15) . 10_564 ?
O5 Zr1 O5 118.9(2) 15_445 . ?
O5 Zr1 O6 24.23(19) 15_445 15_445 ?
O5 Zr1 O6 103.4(2) . 15_445 ?
O6 Zr1 Zr2 117.31(13) 15_445 . ?
O6 Zr1 Zr2 119.86(15) 15_445 19_576 ?
O6 Zr1 Zr2 119.85(15) . . ?
O6 Zr1 Zr2 117.32(13) . 19_576 ?
O6 Zr1 O2 73.96(16) 15_445 10_564 ?
O6 Zr1 O2 72.38(14) . 10_564 ?
O6 Zr1 O6 96.0(4) . 15_445 ?
Zr2 O4 Zr1 115.89(10) . 19_576 ?
Zr2 O4 Zr1 115.89(10) . . ?
Zr2 O4 H4 101.2 . . ?
Zr1 O4 Zr1 117.11(15) 19_576 . ?
Zr1 O4 H4 101.2 19_576 . ?
Zr1 O4 H4 101.2 . . ?
Zr2 O3 H3 115.9 . . ?
Zr1 O3 Zr2 100.26(13) 19_576 . ?
Zr1 O3 Zr2 100.26(13) 8_665 . ?
Zr1 O3 Zr1 106.27(14) 19_576 8_665 ?
Zr1 O3 H3 115.9 8_665 . ?
Zr1 O3 H3 115.9 19_576 . ?
C1 O1 Zr2 129.7(3) . . ?
C1 O2 Zr1 135.6(4) . 8_665 ?
C8 N1 C8 119.2(6) 22 . ?
O1 C1 C2 117.0(5) . . ?
O2 C1 O1 127.1(5) . . ?
O2 C1 C2 115.9(5) . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 C4 119.7(4) . . ?
C4 C2 C1 118.4(5) . . ?
C2 C3 H3A 118.4 . . ?
C2 C3 C6 123.1(5) . . ?
C6 C3 H3A 118.4 . . ?
C5 C7 C6 118.8(4) . . ?
C5 C7 C8 119.5(5) . . ?
C6 C7 C8 121.3(5) . . ?
C7 C5 H5 118.8 . . ?
C4 C5 C7 122.4(5) . . ?
C4 C5 H5 118.8 . . ?
C3 C6 C7 118.2(5) . . ?
C3 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
N1 C8 C7 113.4(4) . . ?
N1 C8 C8 120.4(3) . 6_566 ?
C8 C8 C7 125.9(3) 6_566 . ?
C2 C4 H4A 121.2 . . ?
C5 C4 C2 117.6(6) . . ?
C5 C4 H4A 121.2 . . ?
Cr1 O5 Zr1 133.3(3) . . ?
O5 Cr1 O5 109.2(4) 29_565 . ?
O5 Cr1 O7 109.48(9) . . ?
O5 Cr1 O7 109.49(9) 29_565 . ?
O5 Cr1 O8 109.59(9) . . ?
O5 Cr1 O8 109.58(9) 29_565 . ?
O8 Cr1 O7 109.47(9) . . ?
Cr2 O8 Cr1 127.96(11) . . ?
Cr2 O8 Cr1 127.96(11) 29_565 . ?
Cr2 O8 Cr2 55.1(2) 29_565 . ?
Cr2 O9 Cr2 55.1(2) 29_565 . ?
O11 O11 O11 89.999(4) 29_565 22_755 ?
O11 O11 Cr2 48.1(3) 29_565 29_565 ?
O11 O11 Cr2 128.06(15) 22_755 29_565 ?
O11 O11 Cr2 91.5(3) 29_565 . ?
Cr2 O11 O11 145.9(2) . 22_755 ?
Cr2 O11 Cr2 43.45(6) . 29_565 ?
O8 Cr2 O9 109.49(6) . . ?
O8 Cr2 O11 87.0(3) . 29_565 ?
O8 Cr2 O11 109.48(6) . . ?
O8 Cr2 O10 109.49(6) . . ?
O9 Cr2 O11 87.0(3) . 29_565 ?
O9 Cr2 O11 109.45(6) . . ?
O11 Cr2 O11 40.4(6) . 29_565 ?
Cr2 Cr2 O8 62.46(12) 29_565 . ?
Cr2 Cr2 O9 62.47(12) 29_565 . ?
Cr2 Cr2 O11 88.5(3) 29_565 . ?
Cr2 Cr2 O11 48.1(3) 29_565 29_565 ?
Cr2 Cr2 O10 162.1(3) 29_565 . ?
O10 Cr2 O9 109.47(6) . . ?
O10 Cr2 O11 149.9(6) . 29_565 ?
O10 Cr2 O11 109.45(6) . . ?
Zr1 O6 H6A 109.4 . . ?
Zr1 O6 H6B 109.3 . . ?
H6A O6 H6B 104.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.122 -0.647 -0.397 7447.1 2031.4 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.514
_oxdiff_exptl_absorpt_empirical_full_min 0.697

# start Validation Reply Form
_vrf_PLAT973_zr-mof-2-cr2o7      
;
PROBLEM: Check Calcd Positive Resid. Density on       Zr1       2.48 eA-3  
RESPONSE: Shadow peaks in the final difference Fourier map near Zr atom.
;
_vrf_PLAT420_zr-mof-2-cr2o7      
;
PROBLEM: D-H Without Acceptor       O6       --H6B      .     Please Check 
RESPONSE: The solvent molecules highly disordered,
which can not be identified.As a result, 
the SQUEEZE routine within PLATON was employed
 to remove the contribution of the solvents to the diffraction pattern.
;
# end Validation Reply Form

