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 = 0.0105 A Wavelength=0.71073

`Cell:`	`a=17.5547(10)`	`b=8.8674(6)`	`c=17.7449(12)`
	`alpha=90`	`beta=110.858(2)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2581.2(3)`	`2581.2(3)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`2(C25 H43 N2), H2 O, 2(Br)`	`?`
`Sum formula`	`C50 H88 Br2 N4 O`	`C25 H44 BR N2 O0.50`
`Mr`	`921.04`	`460.53`
`Dx,g cm-3`	`1.185`	`1.185`
`Z`	`2`	`4`
`Mu (mm-1)`	`1.607`	`1.607`
`F000`	`988.0`	`988.0`
`F000'`	`987.13`
`h,k,lmax`	`22,11,22`	`21,11,22`
`Nref`	`5879`	`4135`
`Tmin,Tmax`	`0.624,0.749`	`0.532,0.761`
`Tmin'`	`0.480`

Correction method= MULTI-SCAN

Data completeness= 0.703 Theta(max)= 27.390

R(reflections)= 0.0825( 3111) wR2(reflections)= 0.1680( 4135)

S = 1.152 Npar= 270

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           27.39
           From the CIF: _diffrn_reflns_theta_full          27.39
           From the CIF: _reflns_number_total               4135
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5879
           Completeness (_total/calc)             70.34%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.70      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.70      
PLAT415_ALERT_2_A Short Inter D-H..H-X       H1WB   ..  H7      ..       1.67 Ang. 
Alert level B
PLAT415_ALERT_2_B Short Inter D-H..H-X       H1WB   ..  H16B    ..       2.08 Ang. 
Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.38      
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         11      
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      15.39      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      25.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
   4 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 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
   4 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
   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 s92 - ellipsoid plot

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