Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact S13C ..O11Z 2.78 Ang.
No syntax errors found. CIF dictionaryDatablock: sads_h
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| Bond precision: | C-C = 0.0124 A | Wavelength=1.54178 |
| Cell: | a=22.9311(10) | b=22.9311(10) | c=27.2831(12) |
| alpha=90 | beta=90 | gamma=120 | |
| Temperature: | 120 K |
| Calculated | Reported | |
| Volume | 12424.4(14) | 12424.4(12) |
| Space group | P 61 | P 61 |
| Hall group | P 61 | P 61 |
| Moiety formula | 2(C20 H21 Cl2 F3 N O8 S), 4(C22 H24 Cl2 F3 N O10 S), 2(C2 H3 O2 | 6(C22 H24 Cl2 F3 N O10 S), 3(H2 O) |
| Sum formula | C132 H150 Cl12 F18 N6 O63 S6 | C132 H150 Cl12 F18 N6 O63 S6 |
| Mr | 3788.22 | 3788.23 |
| Dx,g cm-3 | 1.519 | 1.519 |
| Z | 3 | 3 |
| Mu (mm-1) | 3.521 | 3.521 |
| F000 | 5849.8 | 5850.0 |
| F000' | 5889.49 | |
| h,k,lmax | 28,28,33 | 27,27,33 |
| Nref | 16576[ 8473] | 15162 |
| Tmin,Tmax | 0.400,0.348 | 0.535,0.745 |
| Tmin' | 0.302 |
| Correction method= # Reported T Limits: Tmin=0.535 Tmax=0.745 AbsCorr = MULTI-SCAN |
| Data completeness= 1.79/0.91 | Theta(max)= 73.026 |
| R(reflections)= 0.0531( 11483) | wR2(reflections)= 0.1498( 15162) |
| S = 1.064 | Npar= 1439 |
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
PLAT430_ALERT_2_A Short Inter D...A Contact S13C ..O11Z 2.78 Ang.
| Author Response: This is actually an intramolecular contact. |
Alert level B PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.01235 Ang.
Alert level C PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax < 18) ........ 5.71 Note PLAT215_ALERT_3_C Disordered Cl4 has ADP max/min Ratio ..... 3.3 Note PLAT220_ALERT_2_C Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 3.5 Ratio PLAT222_ALERT_3_C Non-Solv. Resd 1 H Uiso(max)/Uiso(min) Range 10.0 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference S13C --C2D 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference F29B --C28B 0.20 Ang. PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C14C Check PLAT245_ALERT_2_C U(iso) H25C Smaller than U(eq) N25C by 0.031 Ang**2
And 3 other PLAT245 AlertsPLAT331_ALERT_2_C Small Average Phenyl C-C Dist C14C -C19C 1.37 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H18C ..H16Z 2.11 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H12H ..H12C 2.07 Ang.PLAT245_ALERT_2_C U(iso) H33D Smaller than U(eq) O33D by 0.025 Ang**2 PLAT245_ALERT_2_C U(iso) H32B Smaller than U(eq) O32B by 0.020 Ang**2 PLAT245_ALERT_2_C U(iso) H33B Smaller than U(eq) O33B by 0.021 Ang**2
And 2 other PLAT413 AlertsPLAT414_ALERT_2_C Short Intra D-H..H-X H8D ..H34C 1.91 Ang. PLAT430_ALERT_2_C Short Inter D...A Contact O22B ..O1W 2.88 Ang.PLAT413_ALERT_2_C Short Inter XH3 .. XHn H12H ..H12O 2.06 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H37B ..H12D 2.00 Ang.
| Author Response: This is actually an intramolecular contact. |
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 16 Report PLAT915_ALERT_3_C No Flack x Check Done: Low Friedel Pair Coverage 86 %Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 83 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 28 Report PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... Please Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 9.17 Why ? PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 13 Report PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 29 Report PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 4 Report PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 11 Report PLAT230_ALERT_2_G Hirshfeld Test Diff for F26Z --C28A . 6.2 s.u. PLAT230_ALERT_2_G Hirshfeld Test Diff for F29A --C28A . 5.2 s.u. PLAT242_ALERT_2_G Low 'MainMol' Ueq as Compared to Neighbors of C28B Check PLAT242_ALERT_2_G Low 'MainMol' Ueq as Compared to Neighbors of C28A Check PLAT300_ALERT_4_G Atom Site Occupancy of Cl2 Constrained at 0.5 Check
And 83 other PLAT300 AlertsPLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 77% NotePLAT300_ALERT_4_G Atom Site Occupancy of Cl3 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of Cl4 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of Cl5 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of F29C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of F29D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of F30C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of F30D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of F31C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of F31D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O20C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O20D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O22C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O22D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O32C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O32D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O33C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O33D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O34C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O34D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O35C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O35D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O37C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O37D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of N25C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of N25D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C2C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C2D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C3C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C3D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C4C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C4D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C5C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C5D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C6C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C6D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C7C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C7D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C8C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C8D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C9C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C9D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C21C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C21D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C23C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C23D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C28C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C28D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C36C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C36D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C38C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C38D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H4C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H4D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H6C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H6D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H7C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H7D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H8C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H8D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H3CA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H3CB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H9CA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H9CB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H3DA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H3DB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H9DA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H9DB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H23A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H23B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H23C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H23D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H25C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H25D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H33C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H33D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H38A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H38B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H38C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H38D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2WA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2WB Constrained at 0.5 Check
And 2 other PLAT301 AlertsPLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 4 ) 100% NotePLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 2 ) 21% Note PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 3 ) 10% Note
And 4 other PLAT302 AlertsPLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 4 2.28 CheckPLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 5 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 6 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 8 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 9 ) 100% Note
And 6 other PLAT304 AlertsPLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O1W Check PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O2W Check PLAT432_ALERT_2_G Short Inter X...Y Contact S13C ..C1Z 2.44 Ang.PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 5 3.21 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 6 1.51 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 8 0.10 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 9 0.40 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 10 0.50 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 11 0.50 Check
And 10 other PLAT432 AlertsPLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 20 Note PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 Note C22 H24 Cl2 F3 N O10 S PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 Note C22 H24 Cl2 F3 N O10 S PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 Note C2 H3 O2 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 5 Note C2 H3 O2 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 6 Note C2 H3 O2 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 7 Note H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 8 Note O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 9 Note O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 10 Note H PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 11 Note H PLAT791_ALERT_4_G Model has Chirality at C2A (Chiral SPGR) R VerifyPLAT432_ALERT_2_G Short Inter X...Y Contact S13C ..C1C 2.81 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact S13C ..C1D 2.83 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact F30B ..C36A 2.89 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact O37C ..C21B 2.88 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact O37D ..C21B 2.82 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact O10D ..C15C 2.95 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact C14C ..C1Z 2.91 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact C14C ..C1D 3.04 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact C14C ..C1C 3.16 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact C15C ..C1D 3.11 Ang.
And 21 other PLAT791 AlertsPLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 437 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 193 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 InfoPLAT791_ALERT_4_G Model has Chirality at C2B (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C4A (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C4B (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C4C (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C4D (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C5A (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C5B (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C5C (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C5D (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C6A (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C6B (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C6C (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C6D (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C7A (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C7B (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C7C (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C7D (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C8A (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C8B (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C8C (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C8D (Chiral SPGR) R Verify
1 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 20 ALERT level C = Check. Ensure it is not caused by an omission or oversight 163 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 35 ALERT type 2 Indicator that the structure model may be wrong or deficient 10 ALERT type 3 Indicator that the structure quality may be low 136 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
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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 journalsA 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 journalsPlease refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission. |
| Datablock sads_h - ellipsoid plot |
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