HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 16:21:22 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 01src988
Bond precision: C-C = 0.0070 A Wavelength=0.71073
Cell: a=12.5600(8) b=9.1084(8) c=14.2275(11)
alpha=90 beta=102.860(5) gamma=90
Calculated Reported
Volume 1586.8(2) 1586.8(2)
Space group P 21/n P2(1)/n
Hall group -P 2yn ?
Moiety formula C8 H17 Cl2 N5 O2 P3 ?
Sum formula C8 H17 Cl2 N5 O2 P3 C16 H34 CL4 N10 O4 P6
Mr 379.08 758.15
Dx,g cm-3 1.587 1.587
Z 4 2
Mu (mm-1) 0.719 0.719
F000 780.0 780.0
F000' 782.59
h,k,lmax 16,11,18 16,11,18
Nref 3619 3558
Tmin,Tmax 0.950,0.986 0.945,0.986
Tmin' 0.944
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.98 Theta(max)= 27.45
R(reflections)= 0.0612( 1742) wR2(reflections)= 0.1539( 3558)
S = 0.957 Npar= 196

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 A SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 0.835 Additional refinement cycles may be required. PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.00 Sigma PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.83 PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.56 Ratio PLAT411_ALERT_2_A Short Inter H...H Contact H7A .. H8B .. 1.72 Ang. PLAT411_ALERT_2_A Short Inter H...H Contact H7A .. H8'1 .. 1.49 Ang. PLAT411_ALERT_2_A Short Inter H...H Contact H7B .. H8B .. 1.16 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact C7 .. C8' .. 2.42 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact C7 .. C8 .. 2.54 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact C8 .. C8 .. 2.49 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact C8' .. C8' .. 2.42 Ang. PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C8 -C7 .. 10.71 Ang. PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C8' -C7 .. 11.02 Ang.
Alert level B PLAT411_ALERT_2_B Short Inter H...H Contact H7B .. H8'1 .. 1.90 Ang.
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.122 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.12 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 49 Perc. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P3 PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT352_ALERT_3_C Short N-H Bond (0.87A) N4 - H4N ... 0.69 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4N ... ? PLAT432_ALERT_2_C Short Inter X...Y Contact C7 .. C7 .. 3.14 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 18.80 Deg. C8' -C7 -H7B 1.555 1.555 1.555
13 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 15 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 17 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 2 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 journals

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


PLATON version of 12/04/2005; check.def file version of 22/03/2005
Datablock 01src988 - ellipsoid plot

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