checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s93
Bond precision: C-C = 0.0041 A Wavelength=0.71073
Cell: a=17.335(3) b=12.828(2) c=23.107(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 5138.4(15) 5138.4(15)
Space group P b c n Pbcn
Hall group -P 2n 2ab -P 2n 2ab
Moiety formula C44 H36 Mn2 N16, 4(Cl O4) ?
Sum formula C44 H36 Cl4 Mn2 N16 O16 C44 H36 Cl4 Mn2 N16 O16
Mr 1296.57 1296.57
Dx,g cm-3 1.676 1.676
Z 4 4
Mu (mm-1) 0.787 0.787
F000 2632.0 2632.0
F000' 2638.15
h,k,lmax 22,16,29 22,16,29
Nref 5797 5772
Tmin,Tmax 0.860,0.954 0.858,0.954
Tmin' 0.854
Correction method= MULTI-SCAN
Data completeness= 0.996 Theta(max)= 27.330
R(reflections)= 0.0548( 4484) wR2(reflections)= 0.1422( 5772)
S = 1.066 Npar= 370

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 RINTA01_ALERT_3_B The value of Rint is greater than 0.18 Rint given 0.182 PLAT432_ALERT_2_B Short Inter X...Y Contact O11 .. C12 .. 2.88 Ang.
Alert level C PLAT432_ALERT_2_C Short Inter X...Y Contact O4 .. C10 .. 2.93 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O14 .. C7 .. 2.98 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl11 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 Cl O4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 Cl O4
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 5.86
0 ALERT level A = In general: serious problem 2 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 4 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 4 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 s93 - ellipsoid plot

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