checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1319
Bond precision: C-C = 0.0072 A Wavelength=0.71073
Cell: a=10.1895(10) b=11.4764(16) c=17.763(3)
alpha=102.487(5) beta=96.931(8) gamma=101.360(8)
Temperature: 120 K
Calculated Reported
Volume 1959.2(5) 1959.1(4)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C27 H21 N O C27 H21 N O
Sum formula C27 H21 N O C27 H21 N O
Mr 375.45 375.45
Dx,g cm-3 1.273 1.273
Z 4 4
Mu (mm-1) 0.077 0.077
F000 792.0 792.0
F000' 792.31
h,k,lmax 12,13,21 12,13,21
Nref 6890 6734
Tmin,Tmax 0.994,0.996 0.969,0.996
Tmin' 0.969
Correction method= MULTI-SCAN
Data completeness= 0.977 Theta(max)= 25.000
R(reflections)= 0.1077( 3732) wR2(reflections)= 0.2550( 6734)
S = 1.063 Npar= 523

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

Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.108 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.255 RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.157 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.16 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT082_ALERT_2_C High R1 Value .................................. 0.11 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C27 H21 N O
Alert level G PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.10
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 1 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 13/08/2009; check.def file version of 12/08/2009
Datablock 2009src1319 - ellipsoid plot

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