checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0297
Bond precision: C-C = 0.0058 A Wavelength=0.71073
Cell: a=12.0632(15) b=17.471(2) c=11.7628(11)
alpha=90 beta=105.363(7) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2390.5(5) 2390.5(5)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C27 H29 N3 O3 ?
Sum formula C27 H29 N3 O3 C27 H29 N3 O3
Mr 443.53 443.53
Dx,g cm-3 1.232 1.232
Z 4 4
Mu (mm-1) 0.081 0.081
F000 944.0 944.0
F000' 944.39
h,k,lmax 15,22,14 15,21,14
Nref 5028 4937
Tmin,Tmax 0.990,0.998 0.984,0.998
Tmin' 0.984
Correction method= MULTI-SCAN
Data completeness= 0.982 Theta(max)= 26.630
R(reflections)= 0.1086( 2829) wR2(reflections)= 0.1953( 4937)
S = 1.113 Npar= 303

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.18 Rint given 0.187 PLAT020_ALERT_3_B The value of Rint is greater than 0.12 ......... 0.19
Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.109 PLAT082_ALERT_2_C High R1 Value .................................. 0.11 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.58 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C27 H29 N3 O3
Alert level G PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ? PLAT793_ALERT_4_G The Model has Chirality at C1 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C3 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C14 (Verify) .... S
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 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 4 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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 journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 25/02/2009; check.def file version of 25/02/2009
Datablock 2009src0297 - ellipsoid plot

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