checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 2005src0459r

Bond precision: C-C = 0.0078 A Wavelength=0.71073

`Cell:`	`a=5.6181(7)`	`b=56.744(11)`	`c=7.8992(8)`
	`alpha=90`	`beta=102.877(11)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2454.9(6)`	`2454.9(6)`
`Space group`	`P 21/n`	`P2(1)/n`
`Hall group`	`-P 2yn`	`?`
`Moiety formula`	`C27 H35 Fe N3 O2 S`	`C27 H35 Fe N3 O2 S`
`Sum formula`	`C27 H35 Fe N3 O2 S`	`C27 H35 Fe N3 O2 S`
`Mr`	`521.50`	`521.49`
`Dx,g cm-3`	`1.411`	`1.411`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.730`	`0.730`
`F000`	`1104.0`	`1104.0`
`F000'`	`1106.20`
`h,k,lmax`	`7,73,10`	`7,73,8`
`Nref`	`5622`	`4750`
`Tmin,Tmax`	`0.957,0.978`	`0.784,0.978`
`Tmin'`	`0.775`

Correction method= MULTI-SCAN

Data completeness= 0.845 Theta(max)= 27.480

R(reflections)= 0.0730( 2746) wR2(reflections)= 0.1855( 4750)

S = 1.065 Npar= 308

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _diffrn_reflns_theta_full          27.48
           From the CIF: _reflns_number_total               4750
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5622
           Completeness (_total/calc)             84.49%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.85      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.84      
PLAT417_ALERT_2_A Short Inter D-H..H-D       H1A    ..  H3A     ..       1.57 Ang. 
Alert level C
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1     ...          ?      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C27 H35 Fe N3 O2 S                                               
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by ..          2      
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _reflns_number_total               4750
           From the CIF: _diffrn_reflns_limit_ max hkl    7.   73.    8.
           From the CIF: _diffrn_reflns_limit_ min hkl   -7.  -73.   -8.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl    7.   73.   10.
           Calculated minimum hkl   -7.  -73.  -10.
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       6.53      
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
   4 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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 13/08/2009; check.def file version of 12/08/2009

Datablock 2005src0459r - ellipsoid plot

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