checkCIF/PLATON report (basic structural check) 



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





Datablock: 2005src1621




Bond precision:
   C-C = 0.0051 A
Wavelength=0.71073






Cell:
a=13.7337(4)
b=16.2802(5)
c=42.8540(14)





alpha=96.227(1)
beta=91.659(1)
gamma=107.015(1)




Temperature: 
120 K









Calculated
Reported




Volume
9089.6(5)

9089.6(5)




Space group
P -1       
P-1        




Hall group
-P 1       
-P 1       


Moiety formula
6(C60 H70 N2 O4 Ti), 0.5(C8 H20), 8(C4 H10 O), O

?



Sum formula
C396 H510 N12 O33 Ti6

C66 H85 N2 O5.50 TI





Mr
6253.38
1042.26





Dx,g cm-3
1.142
1.142





Z
1
6





Mu (mm-1)
0.191
0.191





F000
3366.0
3366.0




F000'
3368.95






h,k,lmax
17,21,55
17,21,55




Nref
41680        
40617        




Tmin,Tmax
0.986,0.996
0.934,0.996




Tmin'
0.934







Correction method= MULTI-SCAN







Data completeness= 0.974
Theta(max)= 27.480






R(reflections)= 0.0941( 23409)
wR2(reflections)= 0.2008( 40617)





S = 1.029
Npar= 2131





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
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.23 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.26 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.00 Ratio
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C341    ..       1.38 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C341    ..       1.38 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C441    ..       1.38 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C441    ..       1.38 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C443    ..       1.42 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C443    ..       1.42 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C343    ..       1.43 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C343    ..       1.43 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C444    ..       2.35 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C444    ..       2.35 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C344    ..       2.38 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C344    ..       2.38 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C342    ..       2.40 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C342    ..       2.40 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C442    ..       2.41 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O441   ..  C442    ..       2.41 Ang. 
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?

Alert level B
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          S     
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.47 Ratio
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.05 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.32 Ratio

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT213_ALERT_2_C Atom C56             has ADP max/min Ratio .....       3.10 prola
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C24     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C54     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C154     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C254     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      >O441     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O341     
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C171   -   C172   ...       1.42 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.17 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        O311     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        O321     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        O331     

Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      15.04      
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C210   -C219          1.41 Ang. 
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C244   -C249          1.41 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        285      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      13.00 Perc.

  20 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  31 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 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 2005src1621 - ellipsoid plot







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