No syntax errors found. CIF dictionaryDatablock: brvllb
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Bond precision: | C-C = 0.0040 A | Wavelength=0.71073 |
Cell: | a=8.0769(6) | b=8.5225(6) | c=12.5476(9) |
alpha=99.941(6) | beta=96.608(6) | gamma=93.121(6) | |
Temperature: | 293 K |
Calculated | Reported | |
Volume | 842.66(11) | 842.65(11) |
Space group | P -1 | P -1 |
Hall group | -P 1 | -P 1 |
Moiety formula | C15 H22 Br N S3 | C15 H22 Br N S3 |
Sum formula | C15 H22 Br N S3 | C15 H22 Br N S3 |
Mr | 392.42 | 392.42 |
Dx,g cm-3 | 1.547 | 1.547 |
Z | 2 | 2 |
Mu (mm-1) | 2.801 | 2.801 |
F000 | 404.0 | 404.0 |
F000' | 404.27 | |
h,k,lmax | 10,10,15 | 9,10,15 |
Nref | 3630 | 3181 |
Tmin,Tmax | 0.262,0.822 | 0.468,0.753 |
Tmin' | 0.218 |
Correction method= # Reported T Limits: Tmin=0.468 Tmax=0.753 AbsCorr = GAUSSIAN |
Data completeness= 0.876 | Theta(max)= 26.876 |
R(reflections)= 0.0352( 2634) | wR2(reflections)= 0.0753( 3181) | |
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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 . 0.947 Why?
Author Response: The crystal was severely and non-merohedrally twinned. The diffraction pattern was indexed with three twin components and a composite hkl file extracted. The only residual problem is one of slightly low data completeness. |
Alert level C PLAT431_ALERT_2_C Short Inter HL..A Contact Br20 ..S4 . 3.50 Ang. -x,1-y,-z = 2_565 Check PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min). 5 Note PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 35 Report
Alert level G PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note) 0.006 Degree PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 383 Note PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 1 Note PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 1.3 Low PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 4 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 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 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 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 brvllb - ellipsoid plot |
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