checkCIF/PLATON report (publication check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2'F-PCB3
| Bond precision: |
C-C = 0.0019 A |
Wavelength=0.71069 |
| Cell: |
a=17.9426(18) |
b=6.0863(6) |
c=18.3206(18) |
|
alpha=90 |
beta=103.701(5) |
gamma=90 |
|
Calculated |
Reported |
| Volume |
1943.8(3) |
1943.8(3) |
| Space group |
C 2/c |
C 2/c |
| Hall group |
-C 2yc |
-C 2yc |
| Moiety formula |
C12 H8 Cl F
|
C12 H8 Cl F
|
| Sum formula |
C12 H8 Cl F
|
C12 H8 Cl F
|
| Mr |
206.63 |
206.63
|
| Dx,g cm-3 |
1.412 |
1.412
|
| Z |
8 |
8
|
| Mu (mm-1) |
0.359 |
0.359
|
| F000 |
848.0 |
848.0 |
| F000' |
849.56
|
|
| h,k,lmax |
23,7,23 |
23,7,23 |
| Nref |
2227 |
2217 |
| Tmin,Tmax |
0.854,0.898 |
0.858,0.900 |
| Tmin' |
0.854 |
|
| Correction method= AbsCorr=MULTI-SCAN
|
|
| Data completeness= Ratio = 0.996 |
Theta(max)= 27.500 |
| R(reflections)= 0.0344( 1708) |
wR2(reflections)= 0.0965( 2217) |
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 C
PLAT301_ALERT_3_C Main Residue Disorder ......................... 18.00 Perc.
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
1 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 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
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A
PUBL004_ALERT_1_A The contact author's name and address are missing,
_publ_contact_author_name and _publ_contact_author_address.
PUBL005_ALERT_1_A _publ_contact_author_email, _publ_contact_author_fax and
_publ_contact_author_phone are all missing.
At least one of these should be present.
PUBL006_ALERT_1_A _publ_requested_journal is missing
e.g. 'Acta Crystallographica Section C'
PUBL008_ALERT_1_A _publ_section_title is missing. Title of paper.
PUBL009_ALERT_1_A _publ_author_name is missing. List of author(s) name(s).
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.
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.
7 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_PUBL004_GLOBAL
;
PROBLEM: The contact author's name and address are missing,
RESPONSE: ...
;
_vrf_PUBL005_GLOBAL
;
PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
RESPONSE: ...
;
_vrf_PUBL006_GLOBAL
;
PROBLEM: _publ_requested_journal is missing
RESPONSE: ...
;
_vrf_PUBL008_GLOBAL
;
PROBLEM: _publ_section_title is missing. Title of paper.
RESPONSE: ...
;
_vrf_PUBL009_GLOBAL
;
PROBLEM: _publ_author_name is missing. List of author(s) name(s).
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: ...
;
# 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 23/04/2007; check.def file version of 23/04/2007
| Datablock 2'F-PCB3 - ellipsoid plot |
|
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