HTTP/1.1 200 OK Date: Tue, 12 Dec 2006 10:40:24 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: 2006cgl0739
Bond precision: C-C = 0.0050 A Wavelength=0.71073
Cell: a=8.8804(2) b=14.1275(4) c=14.1255(3)
alpha=91.749(2) beta=107.376(2) gamma=107.382(1)
Calculated Reported
Volume 1600.04(7) 1600.04(7)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C28 H33 N3 Ni O5 P2 S4 ?
Sum formula C28 H33 N3 Ni O5 P2 S4 C28 H33 N3 Ni O5 P2 S4
Mr 740.48 740.46
Dx,g cm-3 1.537 1.537
Z 2 2
Mu (mm-1) 1.010 1.010
F000 768.0 768.0
F000' 770.31
h,k,lmax 11,18,18 11,18,18
Nref 7373 6837
Tmin,Tmax 0.865,0.932 0.801,0.933
Tmin' 0.793
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.927 Theta(max)= 27.500
R(reflections)= 0.0419( 4807) wR2(reflections)= 0.1031( 6837)
S = 1.040 Npar= 412

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.93 PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem... a PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Spacegroup . C2/c
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _diffrn_reflns_theta_full 27.50 From the CIF: _reflns_number_total 6837 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 7373 Completeness (_total/calc) 92.73% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.93 PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.00 Sigma PLAT156_ALERT_4_C Axial System Input Cell not Standard ........... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.87 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.05 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C14A PLAT301_ALERT_3_C Main Residue Disorder ......................... 8.00 Perc. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C10 - C11 ... 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C11 - C12 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C15 - C16 ... 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C15 - C19 ... 1.39 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 7 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 25.30 Deg. N2 -C11 -C14A 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 25.50 Deg. N2A -C15 -C14 1.555 1.555 1.555
Alert level G PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............ 4 Times
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 15 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 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 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 14/11/2006; check.def file version of 13/11/2006
Datablock 2006cgl0739 - ellipsoid plot

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