HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 14:12:30 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: 02sot077
Bond precision: C-C = 0.0049 A Wavelength=0.71073
Cell: a=11.0968(4) b=11.1517(4) c=11.9917(5)
alpha=102.233(2) beta=95.688(2) gamma=92.374(3)
Calculated Reported
Volume 1440.14(10) 1440.14(9)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C28 H22 Fe N2 O3, C H4 O, C H Cl3, O ?
Sum formula C30 H27 Cl3 Fe N2 O5 C30 H27 Cl3 Fe N2 O5
Mr 657.74 657.74
Dx,g cm-3 1.517 1.517
Z 2 2
Mu (mm-1) 0.845 0.845
F000 676.0 676.0
F000' 677.82
h,k,lmax 14,14,15 14,14,15
Nref 6602 6433
Tmin,Tmax 0.885,0.951 0.877,0.951
Tmin' 0.874
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.97 Theta(max)= 27.48
R(reflections)= 0.0551( 5023) wR2(reflections)= 0.1542( 6433)
S = 1.029 Npar= 382

The following ALERTS were generated. Each ALERT has the format
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 3.778 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 ............................ 3.78 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O5 PLAT312_ALERT_2_A Strange C-O-H Geometry (C-O .LT. 1.25 Ang) ..... O4 PLAT351_ALERT_3_A Long C-H Bond (0.96A) C30 - H4 ... 1.36 Ang. PLAT411_ALERT_2_A Short Inter H...H Contact H30B .. H30C .. 1.27 Ang. PLAT411_ALERT_2_A Short Inter H...H Contact H30C .. H30C .. 1.21 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact O5 .. C30 .. 2.07 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact C30 .. C30 .. 2.24 Ang.
Alert level B PLAT432_ALERT_2_B Short Inter X...Y Contact O4 .. C30 .. 2.78 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact O5 .. C30 .. 2.86 Ang.
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.66 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT321_ALERT_2_C Check Hybridisation of C30 in Solvent/Ion .. ? PLAT323_ALERT_2_C Check Hybridisation of H4 in Solvent/Ion ? PLAT352_ALERT_3_C Short N-H Bond (0.87A) N1 - H1N ... 0.75 Ang. PLAT415_ALERT_2_C Short Inter D-H..H-X H4 .. H30C .. 2.12 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2N ... ? PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. O3 .. 2.97 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C H4 O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 O
10 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 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

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 02sot077 - ellipsoid plot

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