checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
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Datablock: s92
| Bond precision: |
C-C = 0.0071 A |
Wavelength=0.71073 |
| Cell: |
a=14.845(3) |
b=15.000(3) |
c=9.0450(18) |
|
alpha=90 |
beta=115.04(3) |
gamma=90 |
| Temperature: |
150 K |
|
|
|
Calculated |
Reported |
| Volume |
1824.8(8)
|
1824.8(6) |
| Space group |
C c |
Cc |
| Hall group |
C -2yc |
? |
| Moiety formula |
C21 H24 Br N O
|
?
|
| Sum formula |
C21 H24 Br N O
|
C21 H24 Br N O
|
| Mr |
386.31 |
386.32
|
| Dx,g cm-3 |
1.406 |
1.406
|
| Z |
4 |
4
|
| Mu (mm-1) |
2.260 |
2.260
|
| F000 |
800.0 |
800.0 |
| F000' |
799.12
|
|
| h,k,lmax |
19,19,11 |
19,19,11 |
| Nref |
2097[ 4185] |
3768 |
| Tmin,Tmax |
0.620,0.893 |
0.613,0.895 |
| Tmin' |
0.576 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 1.80/0.90 |
Theta(max)= 27.440 |
| R(reflections)= 0.0481( 3225) |
wR2(reflections)= 0.1159( 3768) |
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
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7
PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ... 2 Units
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 27.44
From the CIF: _reflns_number_total 3768
Count of symmetry unique reflns 2097
Completeness (_total/calc) 179.69%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 1671
Fraction of Friedel pairs measured 0.797
Are heavy atom types Z>Si present yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
2 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
1 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
1 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 s92 - ellipsoid plot |
|
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