Alert level B
CRYSS02_ALERT_3_B The value of _exptl_crystal_size_mid is > 0.8
Mid crystal size given = 0.900
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| Bond precision: | C-C = 0.0020 A | Wavelength=0.71073 |
| Cell: | a=8.4811(6) | b=9.8093(7) | c=11.8739(9) |
| alpha=99.469(2) | beta=99.016(2) | gamma=93.623(2) | |
| Temperature: | 150 K |
| Calculated | Reported | |
| Volume | 958.31(12) | 958.31(12) |
| Space group | P -1 | P -1 |
| Hall group | -P 1 | -P 1 |
| Moiety formula | C18 H23 Cl N2 O S3 | C18 H23 Cl N2 O S3 |
| Sum formula | C18 H23 Cl N2 O S3 | C18 H23 Cl N2 O S3 |
| Mr | 415.01 | 415.01 |
| Dx,g cm-3 | 1.438 | 1.438 |
| Z | 2 | 2 |
| Mu (mm-1) | 0.536 | 0.536 |
| F000 | 436.0 | 436.0 |
| F000' | 437.16 | |
| h,k,lmax | 11,12,15 | 10,12,15 |
| Nref | 4384 | 4271 |
| Tmin,Tmax | 0.597,0.729 | 0.301,0.411 |
| Tmin' | 0.586 |
| Correction method= # Reported T Limits: Tmin=0.301 Tmax=0.411 AbsCorr = MULTI-SCAN |
| Data completeness= 0.974 | Theta(max)= 27.474 |
| R(reflections)= 0.0295( 3769) | wR2(reflections)= 0.0793( 4271) | |
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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 B
CRYSS02_ALERT_3_B The value of _exptl_crystal_size_mid is > 0.8
Mid crystal size given = 0.900
| Author Response: The X-Ray source was equipped with a collimator of 1.2 mm in diameter |
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low . 0.974 Why? PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 18 Report
Alert level G PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report PLAT063_ALERT_4_G Crystal Size Possibly too Large for Beam Size .. 0.98 mm PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note) 0.002 Degree PLAT432_ALERT_2_G Short Inter X...Y Contact O24 ..C22 . 2.98 Ang. -x,-y,2-z = 2_557 Check PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 94 Note PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 6 Note PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 1.0 Low PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 14 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 2 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 quinss - ellipsoid plot |
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