checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 04src1114
Bond precision: C-C = 0.0056 A Wavelength=0.71073
Cell: a=11.0194(6) b=13.230(2) c=16.983(4)
alpha=110.038(11) beta=93.94(1) gamma=109.791(12)
Temperature: 120 K
Calculated Reported
Volume 2140.3(7) 2140.3(6)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C34 H32 Mn N14 O2, 2(C2 H3 N), 2(Cl O4) ?
Sum formula C38 H38 Cl2 Mn N16 O10 C38 H38 Cl2 Mn N16 O10
Mr 1004.68 1004.68
Dx,g cm-3 1.559 1.559
Z 2 2
Mu (mm-1) 0.512 0.512
F000 1034.0 1034.0
F000' 1035.67
h,k,lmax 14,17,22 14,17,22
Nref 9816 9802
Tmin,Tmax 0.906,0.980 0.814,0.980
Tmin' 0.807
Correction method= MULTI-SCAN
Data completeness= 0.999 Theta(max)= 27.480
R(reflections)= 0.0661( 7386) wR2(reflections)= 0.1886( 9802)
S = 1.026 Npar= 721

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 PLAT230_ALERT_2_B Hirshfeld Test Diff for N3 -- C11 .. 9.48 su PLAT230_ALERT_2_B Hirshfeld Test Diff for N12 -- C24 .. 7.80 su PLAT413_ALERT_2_B Short Inter XH3 .. XHn H7 .. H74B .. 2.07 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H6A .. H74A .. 2.09 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H12B .. H62C .. 2.08 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H1WB .. H4A .. 2.08 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H6B .. H12B .. 2.09 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O57 .. N73 .. 2.84 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact O57 .. C73 .. 2.85 Ang.
Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 -- N3 .. 6.45 su PLAT413_ALERT_2_C Short Inter XH3 .. XHn H33 .. H64A .. 2.10 Ang. PLAT415_ALERT_2_C Short Inter D-H..H-X H12B .. H64C .. 2.10 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N6 - H6B ... ? PLAT432_ALERT_2_C Short Inter X...Y Contact O41 .. C64 .. 2.99 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact N6 .. C74 .. 3.03 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O56 .. C73 .. 2.98 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl41 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl51 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl56 PLAT731_ALERT_1_C Bond Calc 0.86(2), Rep 0.863(9) ...... 2.22 su-Ra O1 -H1WA 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.83(3), Rep 0.828(10) ...... 3.00 su-Ra O2 -H2WA 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C2 H3 N PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 C2 H3 N
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 825 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 41.00 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem 9 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 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 7 ALERT type 4 Improvement, methodology, query or suggestion 1 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 04src1114 - ellipsoid plot

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