checkCIF/PLATON (full publication check)
Structure factors have been supplied for datablock(s) I
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: I
| Bond precision: |
C-C = 0.0250 A |
Wavelength=0.71073 |
| Cell: |
a=28.393(5) |
b=12.542(5) |
c=29.920(5) |
|
alpha=90 |
beta=91.193(5) |
gamma=90 |
| Temperature: |
100 K |
|
|
|
Calculated |
Reported |
| Volume |
10652(5)
|
10652(5) |
| Space group |
P 21/n |
P 21/n |
| Hall group |
-P 2yn |
-P 2yn |
| Moiety formula |
C36 H53 N4 P2 Pd2, C F3 O3 S, 3(C4 H8 O)
|
C36 H53 N4 P2 Pd2, C F3 O3 S, 3(C4 H8 O)
|
| Sum formula |
C49 H77 F3 N4 O6 P2 Pd2 S
|
C49 H77 F3 N4 O6 P2 Pd2 S
|
| Mr |
1181.95 |
1181.95
|
| Dx,g cm-3 |
1.474 |
1.474
|
| Z |
8 |
8
|
| Mu (mm-1) |
0.835 |
0.834
|
| F000 |
4896.0 |
4896.0 |
| F000' |
4884.54
|
|
| h,k,lmax |
34,15,36 |
34,15,35 |
| Nref |
19816 |
19366 |
| Tmin,Tmax |
0.970,0.983 |
0.944,0.984 |
| Tmin' |
0.943 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.977 |
Theta(max)= 25.490 |
| R(reflections)= 0.0958( 5173) |
wR2(reflections)= 0.1811( 19366) |
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
RINTA01_ALERT_3_A The value of Rint is greater than 0.25
Rint given 0.382
| Author Response: Extreamly small crystall, measured with largest exposure time \ available. Rint is usually increases if crystals get too small. Rmerg is about 0.08 and \ exceptable. We believe to have done the best to wriggle this structure from nature for use in the world of science.
|
PLAT020_ALERT_3_A The value of Rint is greater than 0.12 ......... 0.382 Report
| Author Response: see above
|
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 27 %
| Author Response: see above again
|
Alert level B
PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0250 Ang.
Alert level C
PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) ....... Please Check
PLAT213_ALERT_2_C Atom C17 has ADP max/min Ratio ..... 3.1 prolat
PLAT213_ALERT_2_C Atom C64 has ADP max/min Ratio ..... 3.1 prolat
PLAT214_ALERT_2_C Atom O3 (Anion/Solvent) ADP max/min Ratio 4.1 prolat
PLAT214_ALERT_2_C Atom F6 (Anion/Solvent) ADP max/min Ratio 4.2 prolat
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 4.3 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference C11 -- C14 .. 0.18 Ang.
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C24 Check
And 2 other PLAT241 Alerts
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C46 Check
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C64 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C23 Check
PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of C76 Check
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of S1 Check
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C75 - C76 ... 1.43 Ang.
PLAT411_ALERT_2_C Short Inter H...H Contact H82B .. H83B .. 2.11 Ang.
PLAT761_ALERT_1_C CIF Contains no X-H Bonds ...................... Please Check
PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles .......... Please Check
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 32 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 41 Report
PLAT153_ALERT_1_G The su's on the Cell Axes are Equal .......... 0.00500 Ang.
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 5 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records 2 Report
PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C73 Check
PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C74 Check
PLAT303_ALERT_2_G Full Occupancy H-Atom H1B with # Connections 2.00 Check
PLAT303_ALERT_2_G Full Occupancy H-Atom H2B with # Connections 2.00 Check
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 301 Note
3 ALERT level A = Most likely a serious problem - resolve or explain
1 ALERT level B = A potentially serious problem, consider carefully
44 ALERT level C = Check. Ensure it is not caused by an omission or oversight
11 ALERT level G = General information/check it is not something unexpected
4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
25 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
25 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
|
Publication of your CIF
You should attempt to resolve as many as possible of the
alerts in all categories. Often the minor alerts point to easily fixed
oversights, errors and omissions in your CIF or refinement strategy, so
attention to these fine details can be worthwhile. In order to resolve some
of the more serious problems it may be necessary to carry out additional
measurements or structure refinements. However, the nature of your study may
justify the reported deviations from journal submission requirements
and the more serious of these should be commented upon in the discussion or experimental
section of a paper or in the "special_details" fields of the CIF.
checkCIF was carefully designed to identify outliers and unusual
parameters, but every test has its limitations and alerts that are not
important in a particular case may appear. Conversely, the absence of
alerts does not guarantee there are no aspects of the results needing
attention. It is up to the individual to critically assess their own
results and, if necessary, seek expert advice.
If you wish to submit your CIF for publication in Acta
Crystallographica Section C or E, you should upload your CIF via
the web.
If your CIF is to form part of a submission to another
IUCr journal, you will be asked, either during electronic submission or
by the Co-editor handling your paper, to upload your CIF via our web site.
|
PLATON version of 20/08/2014; check.def file version of 18/08/2014
| Datablock I - ellipsoid plot |
|
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