checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92


Bond precision:
   C-C = 0.0061 A
Wavelength=0.71073



Cell:
a=6.9951(14)
b=9.7142(19)
c=16.255(3)



alpha=78.60(3)
beta=85.27(3)
gamma=82.74(3)


Temperature: 
120 K






Calculated
Reported


Volume
1072.2(4)

1072.2(4)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C28 H24 Cl6 N8 O4 P6, C4 H10 N2

C28 H24 Cl6 N8 O4 P6, C4 H10 N2


Sum formula
C32 H34 Cl6 N10 O4 P6

C32 H34 Cl6 N10 O4 P6



Mr
1021.21
1021.21



Dx,g cm-3
1.582
1.582



Z
1
1



Mu (mm-1)
0.676
0.676



F000
520.0
520.0


F000'
521.63




h,k,lmax
9,12,21
9,12,20


Nref
4924        
4777        


Tmin,Tmax
0.952,0.973
0.855,0.974


Tmin'
0.850




Correction method= MULTI-SCAN




Data completeness= 0.970
Theta(max)= 27.480



R(reflections)= 0.0568(  2678)
wR2(reflections)= 0.1382(  4777)


S = 0.974
Npar= 263


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
PLAT317_ALERT_2_A Too many H on C in C=N Moiety n Solvent/Ion ....        C02     
PLAT415_ALERT_2_A Short Inter D-H..H-X       H01    ..  H13A    ..       1.67 Ang. 
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.164
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C01    -   C02    ...       1.43 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N01    -   H01    ...          ?      
PLAT432_ALERT_2_C Short Inter X...Y Contact  Cl2    ..  C3      ..       3.20 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C01     
Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          8      
PLAT793_ALERT_4_G The Model has Chirality at P1      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at P3      (Verify) ....          S      
   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   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 s92 - ellipsoid plot





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