checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 04src0343
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=11.9934(19) b=13.9655(13) c=17.1114(8)
alpha=93.943(7) beta=105.572(9) gamma=90.990(12)
Temperature: 120 K
Calculated Reported
Volume 2752.4(5) 2752.4(5)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C48 H44 Mn N24, C H4 O, 2(Cl O4), 2(H2 O) ?
Sum formula C49 H52 Cl2 Mn N24 O11 C49 H52 Cl2 Mn N24 O11
Mr 1278.99 1278.99
Dx,g cm-3 1.543 1.543
Z 2 2
Mu (mm-1) 0.421 0.421
F000 1322.0 1322.0
F000' 1323.75
h,k,lmax 15,18,22 15,18,22
Nref 12634 12606
Tmin,Tmax 0.932,0.967 0.920,0.967
Tmin' 0.919
Correction method= MULTI-SCAN
Data completeness= 0.998 Theta(max)= 27.480
R(reflections)= 0.0411( 10680) wR2(reflections)= 0.1128( 12606)
S = 1.015 Npar= 799

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 C PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N11 - H11A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N32 - H32A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N41 - H41A ... ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl71
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 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 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 04src0343 - ellipsoid plot

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