checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0084 A Wavelength=0.71073
Cell: a=26.860(3) b=10.0338(9) c=22.976(3)
alpha=90 beta=124.152(11) gamma=90
Temperature: 120 K
Calculated Reported
Volume 5124.4(12) 5124.3(12)
Space group C 2/c C2/c
Hall group -C 2yc -C 2yc
Moiety formula C33 H25 N O2 P, Br ?
Sum formula C33 H25 Br N O2 P C33 H25 Br N O2 P
Mr 578.41 578.42
Dx,g cm-3 1.500 1.500
Z 8 8
Mu (mm-1) 1.700 1.700
F000 2368.0 2368.0
F000' 2367.35
h,k,lmax 28,10,24 28,10,24
Nref 3132 3107
Tmin,Tmax 0.885,0.983 0.848,0.983
Tmin' 0.844
Correction method= MULTI-SCAN
Data completeness= 0.992 Theta(max)= 21.960
R(reflections)= 0.0489( 2378) wR2(reflections)= 0.1220( 3107)
S = 1.013 Npar= 352

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

Alert level A THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5262 PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.00 Ratio
Alert level B PLAT352_ALERT_3_B Short N-H Bond (0.87A) N1 - H1B ... 0.62 Ang.
Alert level C REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5262 Proportion of unique data used 1.0000 Ratio reflections to parameters 8.8267 PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 8.83 PLAT230_ALERT_2_C Hirshfeld Test Diff for C23 -- C24 .. 5.02 su PLAT245_ALERT_2_C U(iso) H1B Smaller than U(eq) N1 by ... 0.03 AngSq PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 19.98
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 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 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 0 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 s92 - ellipsoid plot

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