No syntax errors found. CIF dictionaryDatablock: 00src001
Please wait while processing .... Interpreting this report
Bond precision: | C-C = 0.0031 A | Wavelength=0.71073 |
Cell: | a=12.732(3) | b=13.131(3) | c=13.040(3) |
alpha=90 | beta=96.88(3) | gamma=90 |
Calculated | Reported | |
Volume | 2164.4(9) | 2164.3(7) |
Space group | P 21/n | P2(1)/n |
Hall group | -P 2yn | ? |
Moiety formula | C21 H20 O5 S3 | ? |
Sum formula | C21 H20 O5 S3 | C21 H20 O5 S3 |
Mr | 448.58 | 448.55 |
Dx,g cm-3 | 1.377 | 1.377 |
Z | 4 | 4 |
Mu (mm-1) | 0.372 | 0.372 |
F000 | 936.0 | 936.0 |
F000' | 937.90 | |
h,k,lmax | 16,17,16 | 16,17,16 |
Nref | 4972 | 4938 |
Tmin,Tmax | 0.894,0.963 | 0.856,0.970 |
Tmin' | 0.894 |
Correction method= 'MULTI-SCAN' |
Data completeness= Ratio = 0.99 | Theta(max)= 27.53 |
R(reflections)= 0.0493( 2899) | wR2(reflections)= 0.1432( 4938) |
S = 0.991 | Npar= 266 |
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 C PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
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, 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 00src001 - ellipsoid plot |
![]() |