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 = 0.0049 A Wavelength=0.71073
Cell: a=8.2994(2) b=11.9644(3) c=15.7923(3)
alpha=103.627(1) beta=99.058(2) gamma=105.028(1)
Temperature: 120 K
Calculated Reported
Volume 1431.42(6) 1431.42(6)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C21 H21 N4 Ni2 O2 S2, C3 H7 N O, F6 P ?
Sum formula C24 H28 F6 N5 Ni2 O3 P S2 C24 H28 F6 N5 Ni2 O3 P S2
Mr 761.00 761.02
Dx,g cm-3 1.766 1.766
Z 2 2
Mu (mm-1) 1.594 1.594
F000 776.0 776.0
F000' 778.41
h,k,lmax 10,15,20 10,15,20
Nref 6560 6544
Tmin,Tmax 0.716,0.880 0.629,0.883
Tmin' 0.595
Correction method= MULTI-SCAN
Data completeness= 0.998 Theta(max)= 27.480
R(reflections)= 0.0457( 5354) wR2(reflections)= 0.1073( 6544)
S = 1.100 Npar= 397

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

Alert level A PLAT772_ALERT_2_A Suspect O-H Bond in CIF: O1 -- H1O .. 1.33 Ang.
Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.81 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.50 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of N31 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P1
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 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 1 ALERT type 3 Indicator that the structure quality may be low 2 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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