checkCIF/PLATON report (basic structural check)

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

Datablock: s93

Bond precision: C-C = 0.0041 A Wavelength=0.71073

`Cell:`	`a=17.335(3)`	`b=12.828(2)`	`c=23.107(4)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`5138.4(15)`	`5138.4(15)`
`Space group`	`P b c n`	`Pbcn`
`Hall group`	`-P 2n 2ab`	`-P 2n 2ab`
`Moiety formula`	`C44 H36 Mn2 N16, 4(Cl O4)`	`?`
`Sum formula`	`C44 H36 Cl4 Mn2 N16 O16`	`C44 H36 Cl4 Mn2 N16 O16`
`Mr`	`1296.57`	`1296.57`
`Dx,g cm-3`	`1.676`	`1.676`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.787`	`0.787`
`F000`	`2632.0`	`2632.0`
`F000'`	`2638.15`
`h,k,lmax`	`22,16,29`	`22,16,29`
`Nref`	`5797`	`5772`
`Tmin,Tmax`	`0.860,0.954`	`0.858,0.954`
`Tmin'`	`0.854`

Correction method= MULTI-SCAN

Data completeness= 0.996 Theta(max)= 27.330

R(reflections)= 0.0548( 4484) wR2(reflections)= 0.1422( 5772)

S = 1.066 Npar= 370

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 B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.18
            Rint given   0.182
PLAT432_ALERT_2_B Short Inter X...Y Contact  O11    ..  C12     ..       2.88 Ang. 
Alert level C
PLAT432_ALERT_2_C Short Inter X...Y Contact  O4     ..  C10     ..       2.93 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O14    ..  C7      ..       2.98 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl11     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              Cl O4                                                            
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       5.86      
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 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
   1 ALERT type 3 Indicator that the structure quality may be low
   4 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 s93 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry