checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=19.0985(6) b=8.5350(3) c=16.7990(7)
alpha=90 beta=115.648(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2468.53(16) 2468.52(16)
Space group C 2/c C2/c
Hall group -C 2yc -C2yc
Moiety formula C20 H30 Co N6, 2(Cl O4) C20 H30 Co N6, 2(Cl O4)
Sum formula C20 H30 Cl2 Co N6 O8 C20 H30 Cl2 Co N6 O8
Mr 612.33 612.33
Dx,g cm-3 1.648 1.648
Z 4 4
Mu (mm-1) 0.971 0.971
F000 1268.0 1268.0
F000' 1271.09
h,k,lmax 22,10,20 22,10,19
Nref 2185 2151
Tmin,Tmax 0.907,0.907 0.909,0.909
Tmin' 0.907
Correction method= MULTI-SCAN
Data completeness= 0.984 Theta(max)= 25.030
R(reflections)= 0.0359( 1750) wR2(reflections)= 0.0885( 2151)
S = 1.004 Npar= 228

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

Alert level C PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.43 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.89 Ratio PLAT350_ALERT_3_C Short C-H Bond (0.96A) C2 - H2 ... 0.82 Ang. PLAT352_ALERT_3_C Short N-H Bond (0.87A) N1 - H1 ... 0.74 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl1 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 Cl O4
Alert level G PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 12
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 3 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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