checkCIF/PLATON report (basic structural check)

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Datablock: s92

Bond precision: C-C = 0.0167 A Wavelength=0.71073

`Cell:`	`a=16.2353(9)`	`b=17.5382(9)`	`c=15.1881(6)`
	`alpha=90`	`beta=108.040(2)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`4112.0(4)`	`4112.0(4)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C33 H29 I2 N O3 P2 Pt, C H2 Cl2`	`C33 H29 I2 N O3 P2 Pt, C H2 Cl2`
`Sum formula`	`C34 H31 Cl2 I2 N O3 P2 Pt`	`C34 H31 Cl2 I2 N O3 P2 Pt`
`Mr`	`1083.32`	`1083.33`
`Dx,g cm-3`	`1.750`	`1.750`
`Z`	`4`	`4`
`Mu (mm-1)`	`5.152`	`5.152`
`F000`	`2056.0`	`2056.0`
`F000'`	`2048.30`
`h,k,lmax`	`21,22,19`	`20,22,19`
`Nref`	`9338`	`8442`
`Tmin,Tmax`	`0.544,0.734`	`0.577,0.747`
`Tmin'`	`0.534`

Correction method= MULTI-SCAN

Data completeness= 0.904 Theta(max)= 27.410

R(reflections)= 0.0752( 5223) wR2(reflections)= 0.2220( 8442)

S = 1.048 Npar= 394

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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.90      
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     289.00 A**3 
Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2A    ..  H2A     ..       1.95 Ang. 
Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      6.180
            Test value =      5.850
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.41
           From the CIF: _diffrn_reflns_theta_full          27.41
           From the CIF: _reflns_number_total               8442
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         9338
           Completeness (_total/calc)             90.40%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.90      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.16      
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       6.18 eA-3 
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          3      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.58 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.36 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18     
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........         O1     
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         17      
PLAT234_ALERT_4_C Large Hirshfeld Difference C1     --  C2      ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C4      ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C19    --  C20     ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C21    --  C22     ..       0.15 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C34     
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      88.54      
PLAT344_ALERT_2_G Check sp3     Angle Range in Solvent/Ion for ...        C34      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

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