checkCIF/PLATON report (basic structural check)

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

Datablock: s92

Bond precision: C-C = 0.0052 A Wavelength=0.71073

`Cell:`	`a=15.6546(4)`	`b=12.8752(4)`	`c=11.5653(6)`
	`alpha=90`	`beta=97.682(3)`	`gamma=90`
`Temperature:`	`150 K`

	`Calculated`	`Reported`
`Volume`	`2310.14(15)`	`2310.14(15)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C22 H25 N7 O5`	`?`
`Sum formula`	`C22 H25 N7 O5`	`C22 H25 N7 O5`
`Mr`	`467.49`	`467.49`
`Dx,g cm-3`	`1.344`	`1.344`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.098`	`0.098`
`F000`	`984.0`	`984.0`
`F000'`	`984.43`
`h,k,lmax`	`19,16,14`	`19,16,14`
`Nref`	`4716`	`4707`
`Tmin,Tmax`	`0.977,0.981`
`Tmin'`	`0.952`

Correction method= Not given

Data completeness= 0.998 Theta(max)= 26.350

R(reflections)= 0.0583( 3127) wR2(reflections)= 0.1529( 4707)

S = 1.025 Npar= 309

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
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.41 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.00 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C19     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C3     
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            unknown
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     --  C3      ..       5.09 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C15    --  C16     ..       6.34 su   
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT432_ALERT_2_C Short Inter X...Y Contact  O2     ..  C9      ..       2.92 Ang. 
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
Alert level G
PLAT793_ALERT_4_G The Model has Chirality at C15     (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C16     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C18     (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C20     (Verify) ....          S      
   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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 s92 - ellipsoid plot

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