checkCIF/PLATON report (basic structural check)
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Datablock: s92
| Bond precision: |
C-C = 0.0034 A |
Wavelength=0.71073 |
| Cell: |
a=10.9921(1) |
b=15.0127(2) |
c=17.1197(2) |
|
alpha=70.606(1) |
beta=79.065(1) |
gamma=85.943(1) |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
2616.33(6)
|
2616.33(5) |
| Space group |
P -1 |
P-1 |
| Hall group |
-P 1 |
-P 1 |
| Moiety formula |
C58 H46 Fe P4, 0.5(C14 H16)
|
C58 H46 Fe P4, 0.5(C14 H16)
|
| Sum formula |
C65 H54 Fe P4
|
C65 H54 Fe P4
|
| Mr |
1014.81 |
1014.81
|
| Dx,g cm-3 |
1.288 |
1.288
|
| Z |
2 |
2
|
| Mu (mm-1) |
0.452 |
0.452
|
| F000 |
1060.0 |
1060.0 |
| F000' |
1061.81
|
|
| h,k,lmax |
13,17,20 |
13,17,20 |
| Nref |
9236 |
9187 |
| Tmin,Tmax |
0.897,0.934 |
0.876,0.935 |
| Tmin' |
0.873 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.995 |
Theta(max)= 25.030 |
| R(reflections)= 0.0379( 8060) |
wR2(reflections)= 0.0952( 9187) |
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 B
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C60B
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.85 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.88 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C59A
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C61A
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C63A
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C65A
PLAT245_ALERT_2_C U(iso) H62A Smaller than U(eq) C65B by ... 0.02 AngSq
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 10 Ang.
Alert level G
PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 9.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 90
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 100 Deg.
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
8 ALERT level C = Check and explain
3 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
7 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 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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