checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 04src0238
Bond precision: C-C = 0.0062 A Wavelength=0.71073
Cell: a=12.342(3) b=14.132(3) c=12.611(3)
alpha=90 beta=90.835(18) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2199.3(9) 2199.3(9)
Space group P 21/n P2(1)/n
Hall group -P 2yn -P 2yn
Moiety formula C11 H24 Cl3 N4 O5 P3 ?
Sum formula C11 H24 Cl3 N4 O5 P3 C11 H24 Cl3 N4 O5 P3
Mr 491.60 491.60
Dx,g cm-3 1.485 1.485
Z 4 4
Mu (mm-1) 0.663 0.663
F000 1016.0 1016.0
F000' 1019.33
h,k,lmax 16,18,16 16,18,16
Nref 5057 5047
Tmin,Tmax 0.735,0.793 0.733,0.801
Tmin' 0.711
Correction method= EMPIRICAL
Data completeness= 0.998 Theta(max)= 27.500
R(reflections)= 0.0591( 3746) wR2(reflections)= 0.1592( 5047)
S = 1.046 Npar= 240

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 PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.74 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C8 PLAT360_ALERT_2_B Short C(sp3)-C(sp3) Bond C7 - C8 ... 1.31 Ang.
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.05 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C9 PLAT245_ALERT_2_C U(iso) H4N Smaller than U(eq) N4 by ... 0.02 AngSq PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 6 PLAT352_ALERT_3_C Short N-H Bond (0.87A) N4 - H4N ... 0.68 Ang. PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 300 Ang.
Alert level G PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n PLAT793_ALERT_4_G The Model has Chirality at P2 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at P3 (Verify) .... S
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 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 04src0238 - ellipsoid plot

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