checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 03hur993
Bond precision: |
C-C = 0.0111 A |
Wavelength=0.71069 |
Cell: |
a=8.913(5) |
b=13.389(8) |
c=14.059(8) |
|
alpha=89.53(4) |
beta=73.95(3) |
gamma=77.08(3) |
Temperature: |
150 K |
|
|
|
Calculated |
Reported |
Volume |
1569.0(16)
|
1569.0(16) |
Space group |
P -1 |
P-1 |
Hall group |
-P 1 |
-P 1 |
Moiety formula |
C30 H54 P4
|
?
|
Sum formula |
C30 H54 P4
|
C30 H54 P4
|
Mr |
538.61 |
538.61
|
Dx,g cm-3 |
1.140 |
1.140
|
Z |
2 |
2
|
Mu (mm-1) |
0.257 |
0.257
|
F000 |
588.0 |
588.0 |
F000' |
588.96
|
|
h,k,lmax |
10,15,16 |
10,15,16 |
Nref |
5495 |
4097 |
Tmin,Tmax |
0.950,0.975 |
|
Tmin' |
0.950 |
|
Correction method= Not given |
|
Data completeness= 0.746 |
Theta(max)= 24.960 |
R(reflections)= 0.0653( 1244) |
wR2(reflections)= 0.1330( 4097) |
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
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 24.96
From the CIF: _diffrn_reflns_theta_full 24.96
From the CIF: _reflns_number_total 4097
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 5495
Completeness (_total/calc) 74.56%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.75
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.75
PLAT213_ALERT_2_A Atom C5 has ADP max/min Ratio ..... 6.70 oblat
Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 30 Perc.
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 4
PLAT213_ALERT_2_B Atom C26 has ADP max/min Ratio ..... 5.00 oblat
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 11
PLAT412_ALERT_2_B Short Intra XH3 .. XHn H11B .. H15B .. 1.76 Ang.
Alert level C
GOODF01_ALERT_2_C The least squares goodness of fit parameter lies
outside the range 0.80 <> 2.00
Goodness of fit given = 0.663
PLAT213_ALERT_2_C Atom C4 has ADP max/min Ratio ..... 4.00 oblat
PLAT213_ALERT_2_C Atom C27 has ADP max/min Ratio ..... 3.20 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for P1 -- C2 .. 5.02 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for P4 -- C16 .. 5.75 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C3 -- C4 .. 6.75 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C4 -- C7 .. 5.01 su
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 .... ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C4 -- C5 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C23 -- C25 .. 0.20 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C27 -- C30 .. 0.20 Ang.
4 ALERT level A = In general: serious problem
5 ALERT level B = Potentially serious problem
13 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
11 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
3 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 03hur993 - ellipsoid plot |
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