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 = 0.0084 A Wavelength=0.68750

`Cell:`	`a=11.0393(1)`	`b=10.7750(1)`	`c=27.2532(4)`
	`alpha=90`	`beta=97.606(1)`	`gamma=90`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`3213.21(6)`	`3213.20(6)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C31 H43 Cl3 O2 Si Ti2`	`?`
`Sum formula`	`C31 H43 Cl3 O2 Si Ti2`	`C31 H43 Cl3 O2 Si Ti2`
`Mr`	`677.83`	`677.89`
`Dx,g cm-3`	`1.401`	`1.401`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.000`	`0.811`
`F000`	`1416.0`	`1416.0`
`F000'`	`1415.86`
`h,k,lmax`	`12,11,30`	`12,11,30`
`Nref`	`4637`	`4632`
`Tmin,Tmax`
`Tmin'`

Correction method= Not given

Data completeness= 0.999 Theta(max)= 22.500

R(reflections)= 0.0534( 3148) wR2(reflections)= 0.1534( 4632)

S = 0.926 Npar= 370

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
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.21 Ratio
Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5566
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94      
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.94 Ratio
Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C28     
PLAT245_ALERT_2_C U(iso) H19     Smaller than U(eq) C19     by ...       0.01 AngSq
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....         10 Ang. 
Alert level G
  ABSMU_01  Radiation type not identified. Calculation of
            _exptl_absorpt_correction_mu not performed.
PLAT092_ALERT_4_G Check: Wavelength given is not Cu,Mo or Ag Ka ..       0.69 Ang. 
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.          3      
PLAT793_ALERT_4_G The Model has Chirality at C19     (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C20     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C21     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C23     (Verify) ....          S      
   1 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

   0 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
   4 ALERT type 3 Indicator that the structure quality may be low
   8 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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