checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src1084


Bond precision:
   C-C = 0.0114 A
Wavelength=0.71073



Cell:
a=14.6651(5)
b=17.6331(7)
c=30.0183(11)



alpha=90
beta=97.668(1)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
7693.1(5)

7693.1(5)


Space group
P 21/c     
P2(1)/c    


Hall group
-P 2ybc    
 ?         

Moiety formula
C72 H60 Br2 La O4 P4, 4(C2 H6 O), Br

?


Sum formula
C80 H84 Br3 La O8 P4

C80 H84 Br3 La O8 P4



Mr
1675.97
1675.99



Dx,g cm-3
1.447
1.447



Z
4
4



Mu (mm-1)
2.250
2.250



F000
3400.0
3400.0


F000'
3398.21




h,k,lmax
19,22,38
19,22,38


Nref
17622        
16989        


Tmin,Tmax
0.501,0.817
0.445,0.823


Tmin'
0.376




Correction method= MULTI-SCAN




Data completeness= 0.964
Theta(max)= 27.480



R(reflections)= 0.0670( 12156)
wR2(reflections)= 0.1574( 16989)


S = 1.053
Npar= 871


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
PLAT432_ALERT_2_A Short Inter X...Y Contact  O401   ..  C202    ..       1.77 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C211   ..  C211    ..       2.32 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C402   ..  O201    ..       1.53 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C402   ..  C202    ..       1.91 Ang. 
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.32 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C27     
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H30C   ..  H70     ..       2.09 Ang. 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H40A   ..  H57     ..       2.01 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor      >O101   -  >H101   ...          ?      
PLAT420_ALERT_2_B D-H Without Acceptor      >O211   -  >H211   ...          ?      
PLAT420_ALERT_2_B D-H Without Acceptor      >O301   -  >H301   ...          ?      
PLAT420_ALERT_2_B D-H Without Acceptor      >O401   -  >H401   ...          ?      
PLAT432_ALERT_2_B Short Inter X...Y Contact  C401   ..  O201    ..       2.90 Ang. 
PLAT223_ALERT_4_B Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       4.03 Ratio
PLAT223_ALERT_4_B Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       4.13 Ratio
PLAT223_ALERT_4_B Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       4.40 Ratio
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.39      
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........         12      
PLAT221_ALERT_2_C Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...       4.30 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.62 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C25     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C28     
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         11      
PLAT411_ALERT_2_C Short Inter H...H Contact  H11    ..  H20D    ..       2.09 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H22    ..  H40D    ..       2.04 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H22    ..  H20E    ..       2.10 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H47    ..  H50E    ..       2.10 Ang. 
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H38    ..  H40C    ..       2.10 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O101   ..  C56     ..       3.00 Ang. 
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.03 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C102     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C212     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C302     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C202     
PLAT722_ALERT_1_C Angle   Calc      111.00, Rep      109.50 Dev...       1.50 Deg. 
              H31A -C311 -H31C    1.555   1.555   1.555                        
PLAT722_ALERT_1_C Angle   Calc      108.00, Rep      109.50 Dev...       1.50 Deg. 
              H31B -C311 -H31C    1.555   1.555   1.555                        
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      57.55      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        179      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      48.00 Perc.
   4 ALERT level A = In general: serious problem
  12 ALERT level B = Potentially serious problem
  21 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  24 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
   9 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 2009src1084 - ellipsoid plot





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