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 = 0.0067 A |
Wavelength=0.71069 |
Cell: |
a=9.2135(2) |
b=11.5649(3) |
c=13.2669(4) |
|
alpha=110.990(1) |
beta=96.126(1) |
gamma=111.168(1) |
Temperature: |
120 K |
|
|
|
Calculated |
Reported |
Volume |
1184.67(6)
|
1184.67(6) |
Space group |
P -1 |
P-1 |
Hall group |
-P 1 |
-P 1 |
Moiety formula |
C60 H50 P4 Ru
|
C60 H50 P4 Ru
|
Sum formula |
C60 H50 P4 Ru
|
C60 H50 P4 Ru
|
Mr |
995.95 |
995.95
|
Dx,g cm-3 |
1.396 |
1.396
|
Z |
1 |
1
|
Mu (mm-1) |
0.507 |
0.507
|
F000 |
514.0 |
514.0 |
F000' |
513.29
|
|
h,k,lmax |
10,13,15 |
10,13,15 |
Nref |
4178 |
4073 |
Tmin,Tmax |
0.941,0.970 |
0.928,0.970 |
Tmin' |
0.927 |
|
Correction method= MULTI-SCAN |
|
Data completeness= 0.975 |
Theta(max)= 25.020 |
R(reflections)= 0.0407( 3420) |
wR2(reflections)= 0.0927( 4073) |
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
PLAT213_ALERT_2_A Atom C8 has ADP max/min Ratio ..... 5.20 prola
PLAT213_ALERT_2_A Atom C9 has ADP max/min Ratio ..... 6.40 prola
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.28 Ratio
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.52 Ratio
Alert level B
PLAT213_ALERT_2_B Atom C10 has ADP max/min Ratio ..... 4.50 prola
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Ru1 -- C27 .. 11.03 su
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C9
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
identifier.
unk
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97
PLAT213_ALERT_2_C Atom C23 has ADP max/min Ratio ..... 3.60 prola
PLAT213_ALERT_2_C Atom C24 has ADP max/min Ratio ..... 3.30 prola
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.53
PLAT373_ALERT_2_C Long C(sp)-C(sp) Bond C28 - C29 ... 1.39 Ang.
Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 100 Deg.
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 1
4 ALERT level A = In general: serious problem
3 ALERT level B = Potentially serious problem
8 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
11 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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