checkCIF/PLATON report (basic structural check)

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

Datablock: 92src109

Bond precision: C-C = 0.0123 A Wavelength=0.71069

`Cell:`	`a=7.351(4)`	`b=13.523(3)`	`c=17.741(4)`
	`alpha=68.88(2)`	`beta=79.671(11)`	`gamma=82.341(18)`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`1613.9(10)`	`1613.9(10)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C15 H18 Cl2 N O4`	`C15 H18 Cl2 N O4`
`Sum formula`	`C15 H18 Cl2 N O4`	`C15 H18 Cl2 N O4`
`Mr`	`347.20`	`347.20`
`Dx,g cm-3`	`1.429`	`1.429`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.419`	`0.419`
`F000`	`724.0`	`724.0`
`F000'`	`725.50`
`h,k,lmax`	`9,17,23`	`9,17,23`
`Nref`	`7435`	`6130`
`Tmin,Tmax`	`0.920,0.920`
`Tmin'`	`0.920`

Correction method= Not given

Data completeness= 0.824 Theta(max)= 27.500

R(reflections)= 0.0354( 765) wR2(reflections)= 0.2518( 6130)

S = 0.393 Npar= 407

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
GOODF01_ALERT_2_A  The least squares goodness of fit parameter lies
            outside the range 0.40 <> 6.00
            Goodness of fit given =      0.393
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total               6130
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         7435
           Completeness (_total/calc)             82.45%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.82      
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low ....         12 Perc.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.82      
Alert level B
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         12      
PLAT415_ALERT_2_B Short Inter D-H..H-X       H1     ..  H7A     ..       2.06 Ang. 
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            unk
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.252
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C1A     
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1     ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N1A    -   H1A    ...          ?      
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 ....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference O2     --  C6      ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C1A    --  C2A     ..       0.15 Ang. 
Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
   5 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   2 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 92src109 - ellipsoid plot

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