No syntax errors found. CIF dictionaryDatablock: da251
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Bond precision: | C-C = 0.0037 A | Wavelength=0.71073 |
Cell: | a=8.5163(9) | b=9.5058(10) | c=14.5582(15) |
alpha=73.29(1) | beta=89.59(1) | gamma=85.96(1) | |
Temperature: | 293 K |
Calculated | Reported | |
Volume | 1125.9(2) | 1125.9(2) |
Space group | P -1 | P -1 |
Hall group | -P 1 | -P 1 |
Moiety formula | C15 H22 N2 O3 S3, C H Cl3 | C15 H22 N2 O3 S3, C H Cl3 |
Sum formula | C16 H23 Cl3 N2 O3 S3 | C16 H23 Cl3 N2 O3 S3 |
Mr | 493.89 | 493.89 |
Dx,g cm-3 | 1.457 | 1.457 |
Z | 2 | 2 |
Mu (mm-1) | 0.704 | 0.704 |
F000 | 512.0 | 512.0 |
F000' | 513.78 | |
h,k,lmax | 11,12,19 | 11,12,19 |
Nref | 5468 | 4989 |
Tmin,Tmax | 0.927,0.952 | 0.638,1.000 |
Tmin' | 0.863 |
Correction method= # Reported T Limits: Tmin=0.638 Tmax=1.000 AbsCorr = EMPIRICAL |
Data completeness= 0.912 | Theta(max)= 28.042 |
R(reflections)= 0.0489( 3415) | wR2(reflections)= 0.1428( 4989) | |
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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 PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full value Low . 0.950 Why?
Alert level C PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C1S Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including Cl1S 0.156 Check PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 Note C15 H22 N2 O3 S3 PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 8.118 Check PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 204 Report
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 7 Note PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note) 0.01 Degree PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 3 Report PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT231_ALERT_4_G Hirshfeld Test (Solvent) Cl2S --C1S . 9.8 s.u.
And 2 other PLAT231 AlertsPLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 75% Note PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 1 Note PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 Note C H Cl3 PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 3 Note 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= 0.600 275 Note PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 2.1 Low PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... Please Check PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 4 InfoPLAT231_ALERT_4_G Hirshfeld Test (Solvent) Cl1T --C1S . 8.0 s.u. PLAT231_ALERT_4_G Hirshfeld Test (Solvent) Cl2T --C1S . 6.0 s.u.
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 18 ALERT level G = General information/check it is not something unexpected 3 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 6 ALERT type 3 Indicator that the structure quality may be low 10 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 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 da251 - ellipsoid plot |
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