No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report
Datablock: UiO-67-Me-twin
Bond precision: C-C = 0.0065 A Wavelength=0.71073
Cell: a=26.8903(12) b=26.8903(12) c=26.8903(12)
alpha=90 beta=90 gamma=90
Temperature: 100 K
Calculated Reported
Volume 19444(3) 19444(3)
Space group F m -3 m F m -3 m
Hall group -F 4 2 3 -F 4 2 3
Moiety formula C192 O64 Zr12, 16(O) (C96 O32 Zr6), 8(O)
Sum formula C192 O80 Zr12 C96 O40 Zr6
Mr 4680.56 2340.28
Dx,g cm-3 0.799 0.799
Z 2 4
Mu (mm-1) 0.354 0.354
F000 4544.0 4544.0
F000' 4474.61
h,k,lmax 34,34,34 20,24,34
Nref 1172 4388
Tmin,Tmax 0.979,0.993 0.910,1.000
Tmin' 0.979
Correction method= # Reported T Limits: Tmin=0.910 Tmax=1.000 AbsCorr = MULTI-SCAN
Data completeness= 3.744 Theta(max)= 27.478
R(reflections)= 0.0479( 4155) wR2(reflections)= 0.1743( 4388)
S = 1.127 Npar= 59 
The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.

Alert level A
PLAT601_ALERT_2_A Unit Cell Contains Solvent Accessible VOIDS of .      10026 Ang**3

Alert level B
PLAT049_ALERT_1_B Calculated Density Less Than 1.0 gcm-3 .........     0.7995 Check 
PLAT213_ALERT_2_B Atom C007            has ADP max/min Ratio .....        4.7 oblate
PLAT213_ALERT_2_B Atom C4              has ADP max/min Ratio .....        4.3 prolat
PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.8 Note  
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......       O006 Check 

Alert level C
PLAT213_ALERT_2_C Atom C005            has ADP max/min Ratio .....        3.4 oblate
PLAT215_ALERT_3_C Disordered O1        has ADP max/min Ratio .....        3.2 Note  
PLAT220_ALERT_2_C NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        3.3 Ratio 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including      O006      0.137 Check 

Alert level G
PLAT012_ALERT_1_G No       _shelx_res_checksum Found in CIF ......     Please Check 
PLAT040_ALERT_1_G No H-atoms in this Carbon Containing Compound ..     Please Check 
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check 
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.50 Check 
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large       0.11 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large     167.37 Why ? 
PLAT300_ALERT_4_G Atom Site Occupancy of O1         Constrained at        0.5 Check 

And 4 other PLAT300 Alerts

PLAT300_ALERT_4_G Atom Site Occupancy of O2         Constrained at        0.5 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of C2         Constrained at        0.5 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of C5         Constrained at        0.5 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of C4         Constrained at       0.25 Check 

PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        56% Note  
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  1  )     106.08 Check 
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  2  )       0.17 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C4       ..C4               2.14 Ang.  
                                                      z,y,x  =    120_555 Check 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          6 Note  
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C4       --C4              1.90 Ang.  

And 2 other PLAT773 Alerts

PLAT773_ALERT_2_G Check long C-C Bond in CIF: C4       --C5              2.03 Ang.  
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C5       --C4              2.03 Ang.  

PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          ! Info  
PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary .     Please Do !  
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          1 Note  
PLAT950_ALERT_5_G Calculated (ThMax) and CIF-Reported Hmax Differ          14 Units 
PLAT951_ALERT_5_G Calculated (ThMax) and CIF-Reported Kmax Differ          10 Units 

   1 ALERT level A = Most likely a serious problem - resolve or explain
   5 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  24 ALERT level G = General information/check it is not something unexpected

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   9 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 10/08/2020; check.def file version of 06/08/2020
Datablock UiO-67-Me-twin - ellipsoid plot

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