HTTP/1.1 200 OK Date: Wed, 21 Sep 2005 14:38:58 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: 01sot119
Bond precision: C-C = 0.0057 A Wavelength=0.71073
Cell: a=15.094(2) b=9.0070(12) c=10.3253(16)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1403.7(3) 1403.7(4)
Space group C m c 21 Cmc2(1)
Hall group C 2c -2 ?
Moiety formula C4 H12 N, 2(C4 H5 N), Cl ?
Sum formula C12 H22 Cl N3 C6 H11 CL0.50 N1.50
Mr 243.78 121.89
Dx,g cm-3 1.153 1.154
Z 4 8
Mu (mm-1) 0.253 0.253
F000 528.0 528.0
F000' 528.72
h,k,lmax 19,11,13 19,11,13
Nref 887( 1677) 1465
Tmin,Tmax 0.941,0.990 0.942,0.990
Tmin' 0.941
Correction method= 'MULTI-SCAN'
Data completeness= 1.65( 0.87) Theta(max)= 27.49
R(reflections)= 0.0617( 1092) wR2(reflections)= 0.1558( 1465)
S = 1.056 Npar= 90

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

Alert level B PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.33 Sigma PLAT412_ALERT_2_B Short Intra XH3 .. XHn H6B .. H7B .. 1.77 Ang.
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2 PLAT301_ALERT_3_C Main Residue Disorder ......................... 8.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 42.20 Deg. C7 -N2 -C7 4.555 1.555 1.555
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C6 H11 Cl0.5 N1.5 Atom count from the _atom_site data: C6 H11.5 Cl0.5 N1.5 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum C6 H11 Cl0.50 N1.50 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 48.00 48.00 0.00 H 88.00 92.00 -4.00 Cl 4.00 4.00 0.00 N 12.00 12.00 0.00 REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.49 From the CIF: _reflns_number_total 1465 Count of symmetry unique reflns 887 Completeness (_total/calc) 165.16% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 578 Fraction of Friedel pairs measured 0.652 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 2 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 01sot119 - ellipsoid plot

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