HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 14:44:27 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: 02sot050
Bond precision: C-C = 0.0052 A Wavelength=0.71073
Cell: a=9.3589(7) b=16.076(2) c=17.627(3)
alpha=86.856(12) beta=89.616(12) gamma=84.448(9)
Calculated Reported
Volume 2635.6(6) 2635.6(6)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C35 H29 Fe N3 O2 ?
Sum formula C35 H29 Fe N3 O2 C35 H29 Fe N3 O2
Mr 579.46 579.46
Dx,g cm-3 1.460 1.460
Z 4 4
Mu (mm-1) 0.612 0.612
F000 1208.0 1208.0
F000' 1209.79
h,k,lmax 10,18,20 10,18,20
Nref 8398 21893
Tmin,Tmax 0.896,0.941 0.862,0.941
Tmin' 0.858
Correction method= 'MULTISCANS'
Data completeness= Ratio = 2.61 Theta(max)= 24.11
R(reflections)= 0.0591(17568) wR2(reflections)= 0.1541(21893)
S = 1.042 Npar= 740

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. ABSTY01_ALERT_1_A The absorption correction should be one of the following * none * analytical * integration * numerical * gaussian * empirical * psi-scan * multi-scan * refdelf * sphere * cylinder LABEL01_ALERT_1_A An _atom_site_label occurs more than once in the atom list. H1 LABEL01_ALERT_1_A An _atom_site_label occurs more than once in the atom list. H2 LABEL01_ALERT_1_A An _atom_site_label occurs more than once in the atom list. H3 REFLT03_ALERT_3_A Reflection count > 15% excess reflns - sys abs data present? From the CIF: _diffrn_reflns_theta_max 24.11 From the CIF: _diffrn_reflns_theta_full 24.11 From the CIF: _reflns_number_total 21893 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 8398 Completeness (_total/calc) 260.69% PLAT021_ALERT_1_A Ratio Unique / Expected Reflections too High ... 2.61 PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 24.11 Deg. PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................ H1 PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................ H2 PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................ H3 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT725_ALERT_1_A D-H Calc 8.14000, Rep 0.88000 Dev... 7.26 Ang. N2 -H2# 1.555 1.555 PLAT726_ALERT_1_A H...A Calc 9.81000, Rep 1.98000 Dev... 7.83 Ang. H2# -O1 1.555 2.755 PLAT728_ALERT_1_A D-H..A Calc 15.00, Rep 168.50 Dev... 153.50 Deg. N2 -H2# -O1 1.555 1.555 2.755
Alert level B REFLT01_ALERT_1_B The number of symmetry-independent reflections cannot exceed the total number of reflections measured Number of symmetry-independent reflections = 21893 Total number of reflections = 21862 THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5747 PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.96
Alert level C PLAT030_ALERT_1_C _diffrn_reflns_number .LE. _reflns_number_total ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.60 Ratio PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N6 - H6A ... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 3
15 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 14 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 1 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 02sot050 - ellipsoid plot

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