checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 04src0380sq


Bond precision:
   C-C = 0.0196 A
Wavelength=0.71073



Cell:
a=16.414(2)
b=17.763(5)
c=39.364(9)



alpha=89.111(18)
beta=78.093(14)
gamma=78.667(14)


Temperature: 
120 K






Calculated
Reported


Volume
11007(4)

11008(4)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C76 H58 Gd2 N36 O10, C76 H57 Gd2 N36 O10, 5(C F3 O3 S), O4 S

?


Sum formula
C157 H115 F15 Gd4 N72 O39 S6

C157 H115 F15 Gd4 N72 O39 S6



Mr
4740.64
4740.57



Dx,g cm-3
1.430
1.430



Z
2
2



Mu (mm-1)
1.340
1.339



F000
4720.0
4720.0


F000'
4722.18




h,k,lmax
21,23,51
21,23,51


Nref
50498        
46611        


Tmin,Tmax
0.773,0.898
0.739,0.900


Tmin'
0.725




Correction method= MULTI-SCAN




Data completeness= 0.923
Theta(max)= 27.480



R(reflections)= 0.1232( 21382)
wR2(reflections)= 0.3694( 46611)


S = 1.107
Npar= 2638


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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.92      
PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure        !
Alert level B
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.369
PLAT084_ALERT_2_B High R2 Value ..................................       0.37      
PLAT414_ALERT_2_B Short Intra D-H..H-X       H8B    ..  H16     ..       1.80 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O22    ..  O166    ..       2.66 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O81    ..  O163    ..       2.74 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O162   ..  O251    ..       2.70 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O163   ..  O251    ..       2.80 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O164   ..  O242    ..       2.76 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O165   ..  O252    ..       2.68 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O166   ..  O252    ..       2.84 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O253   ..  N147    ..       2.85 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O254   ..  N127    ..       2.68 Ang. 
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _diffrn_reflns_theta_full          27.48
           From the CIF: _reflns_number_total              46611
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns        50498
           Completeness (_total/calc)             92.30%
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.123
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.92      
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         46 Perc.
PLAT082_ALERT_2_C High R1 Value ..................................       0.12      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.31 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    N     Ueq(max)/Ueq(min) ...       3.05 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        N21     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C126     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.02      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.51      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.47      
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         20      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C115   -   C116   ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C116   -   C117   ...       1.39 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H84    ..  H136    ..       2.08 Ang. 
PLAT414_ALERT_2_C Short Intra D-H..H-X       H82B   ..  H84     ..       1.99 Ang. 
PLAT415_ALERT_2_C Short Inter D-H..H-X       H82B   ..  H136    ..       2.13 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2B    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N8     -   H8B    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N102   -   H10B   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N108   -   H10D   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N142   -   H14B   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N28    -   H28B   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N48    -   H48B   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N62    -   H62B   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N68    -   H68B   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N82    -   H82B   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N88    -   H88B   ...          ?      
PLAT430_ALERT_2_C Short Inter D...A Contact  O161   ..  O251    ..       2.88 Ang. 
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of        S241     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        S201     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        S211     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C211     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        S221     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C221     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        S231     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C241     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        S251     
PLAT731_ALERT_1_C Bond    Calc     1.39(3), Rep   1.387(13) ......       2.31 su-Ra
              C16  -C17     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep   1.333(13) ......       2.31 su-Ra
              C17  -C18     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.37(3), Rep   1.369(12) ......       2.50 su-Ra
              C18  -C19     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.39(3), Rep   1.394(12) ......       2.50 su-Ra
              C54  -C55     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.38(3), Rep   1.384(11) ......       2.73 su-Ra
              C55  -C56     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.40(3), Rep   1.398(13) ......       2.31 su-Ra
              C56  -C57     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep   1.331(13) ......       2.31 su-Ra
              C57  -C58     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.37(3), Rep   1.369(12) ......       2.50 su-Ra
              C58  -C59     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep   1.330(10) ......       3.00 su-Ra
              C61  -N61     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.38(3), Rep   1.382(11) ......       2.73 su-Ra
              C61  -C62     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.36(3), Rep   1.359(11) ......       2.73 su-Ra
              C62  -C63     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.35(3), Rep   1.353(11) ......       2.73 su-Ra
              C63  -C64     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.37(3), Rep   1.367(10) ......       3.00 su-Ra
              C64  -C65     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep   1.332(10) ......       3.00 su-Ra
              C65  -N61     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(2), Rep    1.334(9) ......       2.22 su-Ra
              C66  -N63     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.37(3), Rep   1.368(12) ......       2.50 su-Ra
              C78  -C79     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc   1.351(19), Rep    1.350(9) ......       2.11 su-Ra
              C89  -C90     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep   1.332(13) ......       2.31 su-Ra
              C97  -C98     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.37(3), Rep   1.372(12) ......       2.50 su-Ra
              C98  -C99     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc   1.359(19), Rep    1.360(9) ......       2.11 su-Ra
              C104 -C105    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.39(3), Rep   1.388(11) ......       2.73 su-Ra
              C115 -C116    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.39(3), Rep   1.394(13) ......       2.31 su-Ra
              C116 -C117    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep   1.325(13) ......       2.31 su-Ra
              C117 -C118    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.38(3), Rep   1.378(12) ......       2.50 su-Ra
              C118 -C119    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.36(3), Rep   1.364(11) ......       2.73 su-Ra
              C119 -N109    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc   1.327(17), Rep    1.328(8) ......       2.12 su-Ra
              C221 -F223    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc   1.331(17), Rep    1.332(8) ......       2.12 su-Ra
              C221 -F222    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc   1.333(17), Rep    1.333(8) ......       2.12 su-Ra
              C221 -F221    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc   1.439(15), Rep    1.440(7) ......       2.14 su-Ra
              O222 -S221    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc   1.422(16), Rep    1.421(7) ......       2.29 su-Ra
              O223 -S221    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep    1.326(9) ......       3.33 su-Ra
              C231 -F231    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep    1.334(9) ......       3.33 su-Ra
              C231 -F232    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.34(3), Rep    1.340(9) ......       3.33 su-Ra
              C231 -F233    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.41(2), Rep    1.409(8) ......       2.50 su-Ra
              O231 -S231    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.44(2), Rep    1.442(8) ......       2.50 su-Ra
              O232 -S231    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.42(2), Rep    1.419(8) ......       2.50 su-Ra
              O233 -S231    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep    1.327(9) ......       3.33 su-Ra
              C241 -F241    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep    1.327(9) ......       3.33 su-Ra
              C241 -F242    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.33(3), Rep    1.330(9) ......       3.33 su-Ra
              C241 -F243    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.72(3), Rep   1.715(14) ......       2.14 su-Ra
              C241 -S241    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.42(3), Rep    1.424(8) ......       3.75 su-Ra
              O241 -S241    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.42(3), Rep    1.418(8) ......       3.75 su-Ra
              O242 -S241    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.43(3), Rep    1.425(8) ......       3.75 su-Ra
              O243 -S241    1.555   1.555                                      
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.20      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C116     
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......       4599      
   2 ALERT level A = In general: serious problem
  12 ALERT level B = Potentially serious problem
  82 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

  43 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  39 ALERT type 2 Indicator that the structure model may be wrong or deficient
   8 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 04src0380sq - ellipsoid plot





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