checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
| Bond precision: |
C-C = 0.0135 A |
Wavelength=0.71073 |
| Cell: |
a=10.4777(4) |
b=10.9221(3) |
c=19.7314(8) |
|
alpha=97.1510(16) |
beta=92.3640(15) |
gamma=97.7630(15) |
| Temperature: |
150 K |
|
|
|
Calculated |
Reported |
| Volume |
2216.06(14)
|
2216.06(14) |
| Space group |
P -1 |
P-1 |
| Hall group |
-P 1 |
-P 1 |
| Moiety formula |
C45 H46 Ir N2 O P, 2(C H4 O), 2(Cl)
|
?
|
| Sum formula |
C47 H54 Cl2 Ir N2 O3 P
|
C47 H54 Cl2 Ir N2 O3 P
|
| Mr |
989.01 |
988.99
|
| Dx,g cm-3 |
1.482 |
1.482
|
| Z |
2 |
2
|
| Mu (mm-1) |
3.211 |
3.211
|
| F000 |
1000.0 |
1000.0 |
| F000' |
998.25
|
|
| h,k,lmax |
12,12,23 |
12,12,23 |
| Nref |
7833 |
7764 |
| Tmin,Tmax |
0.926,0.938 |
0.740,0.939 |
| Tmin' |
0.725 |
|
| Correction method= EMPIRICAL |
|
| Data completeness= 0.991 |
Theta(max)= 25.030 |
| R(reflections)= 0.0627( 5579) |
wR2(reflections)= 0.1374( 7764) |
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
PLAT420_ALERT_2_B D-H Without Acceptor O3 - H5 ... ?
Alert level C
PLAT213_ALERT_2_C Atom C30 has ADP max/min Ratio ..... 3.10 prola
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.33 Ratio
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 14
PLAT415_ALERT_2_C Short Inter D-H..H-X H5 .. H26 .. 2.10 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 69.00 A**3
PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C16 .. 0.16 Ang.
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 294
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3
PLAT793_ALERT_4_G The Model has Chirality at N1 (Verify) .... R
PLAT793_ALERT_4_G The Model has Chirality at C30 (Verify) .... R
PLAT793_ALERT_4_G The Model has Chirality at C31 (Verify) .... S
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
6 ALERT level C = Check and explain
5 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
4 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
5 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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