checkCIF/PLATON report (basic structural check)

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

Datablock: 2005src1110

Bond precision: C-C = 0.0222 A Wavelength=0.71073

`Cell:`	`a=10.0588(11)`	`b=15.0027(18)`	`c=17.275(2)`
	`alpha=67.078(6)`	`beta=78.350(7)`	`gamma=77.787(6)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2326.0(5)`	`2326.0(5)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C36 H24 Fe N6, C6 S10 Zn, C3 H6 O`	`?`
`Sum formula`	`C45 H30 Fe N6 O S10 Zn`	`C45 H30 Fe N6 O S10 Zn`
`Mr`	`1112.69`	`1112.57`
`Dx,g cm-3`	`1.589`	`1.589`
`Z`	`2`	`2`
`Mu (mm-1)`	`1.320`	`1.320`
`F000`	`1132.0`	`1132.0`
`F000'`	`1135.97`
`h,k,lmax`	`13,19,22`	`13,19,22`
`Nref`	`10661`	`10626`
`Tmin,Tmax`	`0.924,0.974`	`0.879,0.974`
`Tmin'`	`0.876`

Correction method= MULTI-SCAN

Data completeness= 0.997 Theta(max)= 27.480

R(reflections)= 0.1354( 4156) wR2(reflections)= 0.3269( 10626)

S = 1.014 Npar= 577

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
RINTA01_ALERT_3_A  The value of Rint is greater than 0.25
            Rint given   0.306
PLAT020_ALERT_3_A The value of Rint is greater than 0.12 .........       0.31      
Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         39 Perc.
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         22      
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .     125.00 A**3 
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.135
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.327
PLAT082_ALERT_2_C High R1 Value ..................................       0.14      
PLAT084_ALERT_2_C High R2 Value ..................................       0.33      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.19      
PLAT213_ALERT_2_C Atom C32             has ADP max/min Ratio .....       3.60 prola
PLAT213_ALERT_2_C Atom C41             has ADP max/min Ratio .....       3.30 prola
PLAT213_ALERT_2_C Atom C55             has ADP max/min Ratio .....       3.80 oblat
PLAT213_ALERT_2_C Atom C58             has ADP max/min Ratio .....       3.90 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.11 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C41     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S7     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.64      
PLAT234_ALERT_4_C Large Hirshfeld Difference N31    --  C35     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N32    --  C36     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C14    --  C21     ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C32    --  C33     ..       0.20 Ang. 
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.11      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      16.88      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        367      
   2 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 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 2005src1110 - ellipsoid plot

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