checkCIF/PLATON report (publication check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: Pentamer
| Bond precision: |
C-C = 0.0033 A |
Wavelength=0.71073 |
| Cell: |
a=12.1198(6) |
b=13.1343(6) |
c=13.7022(6) |
|
alpha=107.878(1) |
beta=108.158(1) |
gamma=95.126(1) |
| Temperature: |
223 K |
|
|
|
Calculated |
Reported |
| Volume |
1930.76(16)
|
1930.76(16) |
| Space group |
P -1 |
P-1 |
| Hall group |
-P 1 |
? |
| Moiety formula |
C41 H37 N5 O13
|
?
|
| Sum formula |
C41 H37 N5 O13
|
C41 H37 N5 O13
|
| Mr |
807.76 |
807.76
|
| Dx,g cm-3 |
1.389 |
1.389
|
| Z |
2 |
2
|
| Mu (mm-1) |
0.105 |
0.105
|
| F000 |
844.0 |
844.0 |
| F000' |
844.47
|
|
| h,k,lmax |
15,17,17 |
15,17,17 |
| Nref |
8865 |
8844 |
| Tmin,Tmax |
0.963,0.990 |
0.959,0.990 |
| Tmin' |
0.959 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.998 |
Theta(max)= 27.500 |
| R(reflections)= 0.0603( 6079) |
wR2(reflections)= 0.1523( 8844) |
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
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
PLAT761_ALERT_1_A CIF Contains no X-H Bonds ...................... ?
PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ?
Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for C14 -- C16 .. 5.50 su
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C37
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O12A
PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 60 Ang.
Alert level G
PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 6.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 25
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 100 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 12.20 Deg.
C37A -C36 -C37 1.555 1.555 1.555
3 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
6 ALERT level C = Check and explain
4 ALERT level G = General alerts; check
6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
3 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A
PUBL003_ALERT_1_A The contact author's name is missing,
_publ_contact_author_name.
PUBL006_ALERT_1_A _publ_requested_journal is missing
e.g. 'Acta Crystallographica Section C'
PUBL010_ALERT_1_A _publ_author_address is missing. Author(s) address(es).
PUBL012_ALERT_1_A _publ_section_abstract is missing.
Abstract of paper in English.
PUBL024_ALERT_1_A The number of authors is greater than 5.
Please specify the role of each of the co-authors
for your paper.
Alert level G
PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is
missing. This is required for a full paper submission (but is
optional for an electronic paper).
PUBL017_ALERT_1_G The _publ_section_references section is missing or
empty.
5 ALERT level A = Data missing that is essential or data in wrong format
2 ALERT level G = General alerts. Data that may be required is missing
|
Publication of your CIF
You should always 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 the submission requirements of the
journal and these should be commented upon in the discussion or experimental
section of a paper - after all, they might represent an interesting feature.
If level A alerts remain, which you believe to be justified deviations, and
you intend to submit this CIF for publication in Acta Crystallographica
Section C or Section E, you should additionally insert an explanation in your CIF using the
Validation Reply Form (VRF) below. Your explanation will be considered
as part of the review process.
If you intend to submit to another section of Acta Crystallographica or
Journal of Applied Crystallography or Journal of Synchrotron Radiation,
you should make sure that at least a
basic structural check is run on the
final version of your CIF prior to submission.
|
# start Validation Reply Form
_vrf_PUBL003_GLOBAL
;
PROBLEM: The contact author's name is missing,
RESPONSE: ...
;
_vrf_PUBL006_GLOBAL
;
PROBLEM: _publ_requested_journal is missing
RESPONSE: ...
;
_vrf_PUBL010_GLOBAL
;
PROBLEM: _publ_author_address is missing. Author(s) address(es).
RESPONSE: ...
;
_vrf_PUBL012_GLOBAL
;
PROBLEM: _publ_section_abstract is missing.
RESPONSE: ...
;
_vrf_PUBL024_GLOBAL
;
PROBLEM: The number of authors is greater than 5.
RESPONSE: ...
;
_vrf_PLAT093_Pentamer
;
PROBLEM: No su's on H-atoms, but refinement reported as . mixed
RESPONSE: ...
;
_vrf_PLAT761_Pentamer
;
PROBLEM: CIF Contains no X-H Bonds ...................... ?
RESPONSE: ...
;
_vrf_PLAT762_Pentamer
;
PROBLEM: CIF Contains no X-Y-H or H-Y-H Angles .......... ?
RESPONSE: ...
;
# end Validation Reply Form
|
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 13/08/2009; check.def file version of 22/03/2010
| Datablock Pentamer - ellipsoid plot |
|
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