HTTP/1.1 200 OK Date: Sat, 07 Jul 2007 23:13:00 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: 00tam081
Bond precision: C-C = 0.0070 A Wavelength=0.71073
Cell: a=8.5829(17) b=15.587(3) c=25.277(5)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 3381.6(11) 3381.6(12)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C15 H25 Cl8 N9 P6 S ?
Sum formula C15 H25 Cl8 N9 P6 S C15 H25 Cl8 N9 P6 S
Mr 832.93 832.92
Dx,g cm-3 1.636 1.636
Z 4 4
Mu (mm-1) 1.039 1.039
F000 1680.0 1680.0
F000' 1687.89
h,k,lmax 11,20,32 11,20,32
Nref 4349( 7741) 7560
Tmin,Tmax 0.779,0.829 0.539,0.835
Tmin' 0.607
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.74(0.98) Theta(max)= 27.480
R(reflections)= 0.0453( 6007) wR2(reflections)= 0.1127( 7560)
S = 1.033 Npar= 356

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

Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.00 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 9.06 Ratio PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C14 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C13
Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C15
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.539 0.835 Tmin(prime) and Tmax expected: 0.604 0.829 RR(prime) = 0.886 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.88 PLAT213_ALERT_2_C Atom C14 has ADP max/min Ratio ............. 3.80 prola PLAT245_ALERT_2_C U(iso) H4N Smaller than U(eq) N4 by ... 0.01 AngSq PLAT318_ALERT_2_C Check Hybridisation of N6 in Main Residue . ? PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C14 - C15 ... 1.37 Ang. PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C7 PLAT420_ALERT_2_C D-H Without Acceptor N6 - H6N ... ? PLAT431_ALERT_2_C Short Inter HL..A Contact Cl3 .. S1 .. 3.51 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C15 H25 Cl8 N9 P6 S
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 7560 Count of symmetry unique reflns 4349 Completeness (_total/calc) 173.83% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3211 Fraction of Friedel pairs measured 0.738 Are heavy atom types Z>Si present yes
4 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 11 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 10 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 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 23/04/2007; check.def file version of 23/04/2007
Datablock 00tam081 - ellipsoid plot

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