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 = 0.0073 A Wavelength=0.71069

`Cell:`	`a=15.815(5)`	`b=11.848(8)`	`c=16.041(5)`
	`alpha=90`	`beta=90.565(18)`	`gamma=90`
`Temperature:`	`220 K`

	`Calculated`	`Reported`
`Volume`	`3006(2)`	`3006(2)`
`Space group`	`P 21/a`	`P2(1)/a`
`Hall group`	`-P 2yab`	`-P 2yab`
`Moiety formula`	`C22 H50 N2 P2 Se2 Zn`	`C22 H50 N2 P2 Se2 Zn`
`Sum formula`	`C22 H50 N2 P2 Se2 Zn`	`C22 H50 N2 P2 Se2 Zn`
`Mr`	`627.89`	`627.87`
`Dx,g cm-3`	`1.387`	`1.388`
`Z`	`4`	`4`
`Mu (mm-1)`	`3.356`	`3.357`
`F000`	`1296.0`	`1296.0`
`F000'`	`1297.50`
`h,k,lmax`	`18,14,19`	`18,12,18`
`Nref`	`5323`	`4440`
`Tmin,Tmax`	`0.489,0.625`	`0.500,0.651`
`Tmin'`	`0.442`

Correction method= MULTI-SCAN

Data completeness= 0.834 Theta(max)= 25.050

R(reflections)= 0.0407( 3414) wR2(reflections)= 0.0972( 4440)

S = 0.964 Npar= 278

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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           25.05
           From the CIF: _diffrn_reflns_theta_full          25.05
           From the CIF: _reflns_number_total               4440
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5323
           Completeness (_total/calc)             83.41%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.83      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.83      
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.
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.46 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C15     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
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 ....          ?
PLAT712_ALERT_1_C ANGLE   Unknown or Inconsistent Label ..........       NC19     
                    NC19   P2     ZN1                                          
PLAT951_ALERT_1_C Reported and Calculated Kmax Values Differ by ..          2      
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.05
           From the CIF: _reflns_number_total               4440
           From the CIF: _diffrn_reflns_limit_ max hkl   17.   12.   18.
           From the CIF: _diffrn_reflns_limit_ min hkl  -18.  -12.  -18.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   18.   14.   19.
           Calculated minimum hkl  -18.  -14.  -19.
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/a      
   3 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   1 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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