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 = 0.0109 A Wavelength=0.71069

`Cell:`	`a=10.227(3)`	`b=18.698(3)`	`c=11.133(4)`
	`alpha=90`	`beta=93.41(4)`	`gamma=90`
`Temperature:`	`150 K`

	`Calculated`	`Reported`
`Volume`	`2125.1(10)`	`2125.1(10)`
`Space group`	`P 21`	`P2(1)`
`Hall group`	`P 2yb`	`P 2yb`
`Moiety formula`	`C49 H43 Cl N2 P Pd, C H2 Cl2`	`C49 H43 Cl N2 P Pd, C H2 Cl2`
`Sum formula`	`C50 H45 Cl3 N2 P Pd`	`C50 H45 Cl3 N2 P Pd`
`Mr`	`917.60`	`917.60`
`Dx,g cm-3`	`1.434`	`1.434`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.701`	`0.701`
`F000`	`942.0`	`942.0`
`F000'`	`941.35`
`h,k,lmax`	`12,22,13`	`11,16,12`
`Nref`	`3898[ 7541]`	`5333`
`Tmin,Tmax`	`0.889,0.907`	`0.884,0.908`
`Tmin'`	`0.881`

Correction method= MULTI-SCAN

Data completeness= 1.37/0.71 Theta(max)= 25.050

R(reflections)= 0.0414( 4967) wR2(reflections)= 0.1082( 5333)

S = 1.079 Npar= 517

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 .......       0.79      
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.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.40      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.81 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.36 Ratio
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         11      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C1     -   C6     ...       1.38 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C7     -   C12    ...       1.34 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C13    -   C22    ...       1.38 Ang. 
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 ....          ?
PLAT951_ALERT_1_C Reported and Calculated Kmax Values Differ by ..          6      
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               5333
           From the CIF: _diffrn_reflns_limit_ max hkl   11.   16.   12.
           From the CIF: _diffrn_reflns_limit_ min hkl  -10.  -15.   -7.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   12.   22.   13.
           Calculated minimum hkl  -12.  -22.  -13.
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           25.05
           From the CIF: _reflns_number_total               5333
           Count of symmetry unique reflns         3898
           Completeness (_total/calc)            136.81%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1435
           Fraction of Friedel pairs measured     0.368
           Are heavy atom types Z>Si present        yes
PLAT343_ALERT_2_G Check         Angle Range in Main Residue for ..        C1       
PLAT343_ALERT_2_G Check         Angle Range in Main Residue for ..        C7       
PLAT343_ALERT_2_G Check         Angle Range in Main Residue for ..        C13      
PLAT791_ALERT_4_G The Model has Chirality at C38     (Verify) ....          R      
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

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