checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1289
Bond precision: C-C = 0.0050 A Wavelength=0.71073
Cell: a=8.9198(3) b=8.9196(2) c=9.7074(3)
alpha=107.751(2) beta=110.165(1) gamma=91.715(2)
Temperature: 120 K
Calculated Reported
Volume 682.55(4) 682.55(3)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C4 H9 Nd2 O13 P2, H2 O C4 H9 Nd2 O13 P2, H2 O
Sum formula C4 H11 Nd2 O14 P2 C4 H11 Nd2 O14 P2
Mr 633.55 633.55
Dx,g cm-3 3.083 3.088
Z 2 2
Mu (mm-1) 7.832 7.832
F000 594.0 594.0
F000' 593.98
h,k,lmax 11,11,12 11,11,12
Nref 3139 3118
Tmin,Tmax 0.631,0.925 0.651,0.926
Tmin' 0.619
Correction method= MULTI-SCAN
Data completeness= 0.993 Theta(max)= 27.480
R(reflections)= 0.0214( 2916) wR2(reflections)= 0.0486( 3118)
S = 1.089 Npar= 227

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Nd1 -- O10_c .. 5.00 su PLAT354_ALERT_3_C Short O-H Bond (0.82A) O4W - H7W ... 0.71 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H1W .. H5W .. 2.10 Ang. PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced .......... ? PLAT156_ALERT_4_C Axial System Input Cell not Standard ........... ?
Alert level G PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.47 Ratio PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............ 2 Times
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 3 ALERT type 4 Improvement, methodology, query or suggestion 1 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 2009src1289 - ellipsoid plot

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