HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 12:10:49 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: 99src156
Bond precision: C-C = 0.0043 A Wavelength=0.71073
Cell: a=10.102(2) b=20.609(4) c=18.706(4)
alpha=90 beta=103.59(3) gamma=90
Calculated Reported
Volume 3785.4(14) 3785.4(13)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C46 H37 Bi O6 ?
Sum formula C46 H37 Bi O6 C46 H37 Bi O6
Mr 894.74 894.74
Dx,g cm-3 1.570 1.570
Z 4 4
Mu (mm-1) 4.707 4.707
F000 1776.0 1776.0
F000' 1760.57
h,k,lmax 13,26,24 13,26,24
Nref 8694 8684
Tmin,Tmax 0.574,0.625
Tmin' 0.394
Correction method= Not given
Data completeness= Ratio = 1.00 Theta(max)= 27.50
R(reflections)= 0.0267( 7696) wR2(reflections)= 0.0878( 8684)
S = 0.751 Npar= 480

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 Tmin and Tmax not reported, even though the correction is not set as 'none'. LABEL01_ALERT_1_A An _atom_site_label occurs more than once in the atom list. H6 PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................ H6
Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scan GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.751 WEIGH01_ALERT_1_C Extra text has been found in the _refine_ls_weighting_scheme field. This should be in the _refine_ls_weighting_details field. Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000 Weighting scheme identified as calc PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.88 Ratio PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 1
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 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 99src156 - ellipsoid plot

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