HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 15:19:51 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: 04alb001
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=11.3216(3) b=13.2873(6) c=13.9320(9)
alpha=110.438(4) beta=98.073(4) gamma=115.161(4)
Calculated Reported
Volume 1671.26(18) 1671.26(14)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C30 H16 F4 N4 S6, C H Cl3 ?
Sum formula C31 H17 Cl3 F4 N4 S6 C31 H17 Cl3 F4 N4 S6
Mr 820.26 820.20
Dx,g cm-3 1.630 1.630
Z 2 2
Mu (mm-1) 0.703 0.703
F000 828.0 828.0
F000' 830.68
h,k,lmax 14,17,18 14,17,18
Nref 7679 7667
Tmin,Tmax 0.904,0.945 0.896,0.946
Tmin' 0.894
Correction method= '?'
Data completeness= Ratio = 1.00 Theta(max)= 27.50
R(reflections)= 0.0382( 6356) wR2(reflections)= 0.1038( 7667)
S = 0.669 Npar= 534

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

Alert level A ABSTM02_ALERT_3_A Test not performed as the _exptl_absorpt_correction_type has not been identified. See test ABSTY_01. 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 0.503 Additional refinement cycles may be required. PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ? PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.50 PLAT221_ALERT_4_A Large Solvent/Anion C Ueq(max)/Ueq(min) ... 9.80 Ratio PLAT221_ALERT_4_A Large Solvent/Anion Cl Ueq(max)/Ueq(min) ... 10.00 Ratio PLAT223_ALERT_4_A Large Solvent/Anion H Ueq(max)/Ueq(min) ... 9.91 Ratio
Alert level B CELLV02_ALERT_1_B The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 4 Calculated cell volume su = 18.22 Cell volume su given = 14.00 PLAT212_ALERT_2_B ADP of Atom C411 is NPD ..................... ? PLAT431_ALERT_2_B Short Inter HL..A Contact Cl43 .. Cl43 .. 3.10 Ang.
Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.669 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT213_ALERT_2_C Atom F2 has ADP max/min Ratio ............. 3.10 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.53 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.25 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.42 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl31 .. F1 .. 3.11 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl31 .. F3 .. 3.13 Ang.
7 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 9 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 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 4 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 04alb001 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry