checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 2008src0895r

Bond precision: C-C = 0.0051 A Wavelength=0.71073

`Cell:`	`a=12.18300`	`b=12.32500`	`c=16.51800`
	`alpha=96.1100`	`beta=106.8700`	`gamma=114.8600`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2077.73`	`2078`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C68 H56 Mn6 N6 O30 S4, 8(H2 O)`	`?`
`Sum formula`	`C68 H72 Mn6 N6 O38 S4`	`C34 H36 MN3 N3 O19 S2`
`Mr`	`2039.24`	`1019.60`
`Dx,g cm-3`	`1.630`	`1.630`
`Z`	`1`	`2`
`Mu (mm-1)`	`1.079`	`1.079`
`F000`	`1040.0`	`1040.0`
`F000'`	`1043.04`
`h,k,lmax`	`15,16,21`	`15,16,21`
`Nref`	`9527`	`9473`
`Tmin,Tmax`	`0.834,0.937`
`Tmin'`	`0.806`

Correction method= Not given

Data completeness= Ratio = 0.994 Theta(max)= 27.500

R(reflections)= 0.0426( 7810) wR2(reflections)= 0.1201( 9473)

S = 1.054 Npar= 601

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 A
PLAT073_ALERT_1_A H-atoms ref, but _hydrogen_treatment reported as     constr     
PLAT760_ALERT_1_A CIF Contains no Torsion Angles .................          ?
Alert level B
PLAT245_ALERT_2_B U(iso) H14A    Smaller than U(eq) O14     by ...       0.06 AngSq
PLAT245_ALERT_2_B U(iso) H14B    Smaller than U(eq) O14     by ...       0.06 AngSq
PLAT417_ALERT_2_B Short Inter D-H..H-D       H15B   ..  H18A    ..       2.01 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H15B   ..  H17B    ..       2.08 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H16A   ..  H17C    ..       1.42 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor       O14    -   H14B   ...          ?      
Alert level C
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.072
            Additional refinement cycles may be required.
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.07      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.53 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.64 Ratio
PLAT245_ALERT_2_C U(iso) H18A    Smaller than U(eq) O18     by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H18B    Smaller than U(eq) O18     by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H15A    Smaller than U(eq) O15     by ...       0.04 AngSq
PLAT245_ALERT_2_C U(iso) H15B    Smaller than U(eq) O15     by ...       0.04 AngSq
PLAT245_ALERT_2_C U(iso) H16A    Smaller than U(eq) O16     by ...       0.03 AngSq
PLAT245_ALERT_2_C U(iso) H16B    Smaller than U(eq) O16     by ...       0.03 AngSq
PLAT245_ALERT_2_C U(iso) H17B    Smaller than U(eq) O17     by ...       0.04 AngSq
PLAT245_ALERT_2_C U(iso) H17C    Smaller than U(eq) O17     by ...       0.04 AngSq
PLAT245_ALERT_2_C U(iso) H19A    Smaller than U(eq) O19     by ...       0.04 AngSq
PLAT245_ALERT_2_C U(iso) H19B    Smaller than U(eq) O19     by ...       0.04 AngSq
PLAT417_ALERT_2_C Short Inter D-H..H-D       H14A   ..  H20B    ..       2.14 Ang. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H16A   ..  H18B    ..       2.12 Ang. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....          0 Ang. 
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....          0 Ang. 
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....          0 Ang. 
PLAT144_ALERT_4_C su on alpha    Small or Missing  (x 10000) .....          0 Deg. 
PLAT145_ALERT_4_C su on beta     Small or Missing  (x 10000) .....          0 Deg. 
PLAT146_ALERT_4_C su on gamma    Small or Missing  (x 10000) .....          0 Deg. 
PLAT151_ALERT_1_C No su (esd) Given on Volume ....................          ?
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         21      
PLAT302_ALERT_4_G Anion/Solvent Disorder .........................      20.00 Perc.
   2 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
  25 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  22 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
   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 15/10/2008; check.def file version of 15/10/2008

Datablock 2008src0895r - ellipsoid plot

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