checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 04src1026sq
Bond precision: C-C = 0.0096 A Wavelength=0.71073
Cell: a=22.060(3) b=22.060(3) c=19.537(3)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 9508(2) 9507(2)
Space group P 42/m b c P4(2)/mbc
Hall group -P 4c 2ab -P 4c 2ab
Moiety formula C58 H50 Mn3 N26, 4(Cl O4) ?
Sum formula C58 H50 Cl4 Mn3 N26 O16 C58 H50 Cl4 Mn3 N26 O16
Mr 1673.86 1673.86
Dx,g cm-3 1.169 1.169
Z 4 4
Mu (mm-1) 0.568 0.568
F000 3404.0 3404.0
F000' 3411.64
h,k,lmax 28,28,25 28,28,25
Nref 5625 5614
Tmin,Tmax 0.883,0.939 0.885,0.940
Tmin' 0.883
Correction method= MULTI-SCAN
Data completeness= 0.998 Theta(max)= 27.480
R(reflections)= 0.0871( 3455) wR2(reflections)= 0.2819( 5614)
S = 1.051 Npar= 282

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

Alert level A PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure !
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.03 Ratio
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.282 PLAT084_ALERT_2_C High R2 Value .................................. 0.28 PLAT213_ALERT_2_C Atom C2 has ADP max/min Ratio ..... 3.10 prola PLAT213_ALERT_2_C Atom C3 has ADP max/min Ratio ..... 3.40 prola PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.51 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C3 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.05 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 10 PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N6 - H6B ... ? PLAT432_ALERT_2_C Short Inter X...Y Contact O21 .. C1 .. 2.96 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl21 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl31 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl36
Alert level G PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.16 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 7.03 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 362 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 33.00 Perc.
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 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 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 04src1026sq - ellipsoid plot

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