checkCIF/PLATON report (basic structural check)

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

Datablock: s92

Bond precision: C-C = 0.0044 A Wavelength=0.71073

`Cell:`	`a=13.1462(3)`	`b=14.3580(2)`	`c=19.1176(4)`
	`alpha=89.332(1)`	`beta=81.509(1)`	`gamma=84.008(1)`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`3549.43(12)`	`3549.43(12)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C36 H27 Co3 O9 P2`	`?`
`Sum formula`	`C36 H27 Co3 O9 P2`	`C72 H54 CO6 O18 P4`
`Mr`	`842.31`	`1684.61`
`Dx,g cm-3`	`1.576`	`1.576`
`Z`	`4`	`2`
`Mu (mm-1)`	`1.530`	`1.530`
`F000`	`1704.0`	`1704.0`
`F000'`	`1709.64`
`h,k,lmax`	`16,17,23`	`16,17,23`
`Nref`	`14459`	`14337`
`Tmin,Tmax`	`0.591,0.736`	`0.193,0.330`
`Tmin'`	`0.580`

Correction method= EMPIRICAL

Data completeness= 0.992 Theta(max)= 26.350

R(reflections)= 0.0409( 9654) wR2(reflections)= 0.1058( 14337)

S = 0.979 Npar= 902

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
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          B     
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C11    --  C12     ..       7.07 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C47    --  C48     ..       9.46 su   
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.15 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    --  C6      ..       6.23 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    --  C7      ..       6.50 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co2    --  C3      ..       5.70 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co2    --  C5      ..       5.09 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co4    --  C43     ..       5.71 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co5    --  C40     ..       7.79 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co6    --  C37     ..       6.11 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co6    --  C38     ..       6.40 su   
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C36 H27 Co3 O9 P2                                                
Alert level G
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C8       
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C44      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   8 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
   0 ALERT type 3 Indicator that the structure quality may be low
   1 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 s92 - ellipsoid plot

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