checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 2005src1384

Bond precision: C-C = 0.0144 A Wavelength=0.71073

`Cell:`	`a=12.3194(4)`	`b=10.9269(3)`	`c=15.3899(5)`
	`alpha=90`	`beta=94.958(2)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2063.93(11)`	`2063.93(11)`
`Space group`	`P 21`	`P2(1)`
`Hall group`	`P 2yb`	`P2yb`
`Moiety formula`	`C44 H36 Br4 Fe2 Ni P2`	`C44 H36 Br4 Fe2 Ni P2`
`Sum formula`	`C44 H36 Br4 Fe2 Ni P2`	`C44 H36 Br4 Fe2 Ni P2`
`Mr`	`1116.66`	`1116.72`
`Dx,g cm-3`	`1.797`	`1.797`
`Z`	`2`	`2`
`Mu (mm-1)`	`5.126`	`5.126`
`F000`	`1100.0`	`1100.0`
`F000'`	`1100.55`
`h,k,lmax`	`16,14,19`	`15,14,19`
`Nref`	`4987[ 9476]`	`9182`
`Tmin,Tmax`	`0.782,0.950`	`0.308,0.951`
`Tmin'`	`0.215`

Correction method= MULTI-SCAN

Data completeness= 1.84/0.97 Theta(max)= 27.500

R(reflections)= 0.0573( 7441) wR2(reflections)= 0.1436( 9182)

S = 1.027 Npar= 478

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
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.74 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.53 Ratio
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C15     
Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Ni1    --  P1      ..      24.29 su   
Alert level C
PLAT213_ALERT_2_C Atom C15             has ADP max/min Ratio .....       3.30 prola
PLAT213_ALERT_2_C Atom C36             has ADP max/min Ratio .....       3.30 prola
PLAT213_ALERT_2_C Atom C37             has ADP max/min Ratio .....       3.20 prola
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C35     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         14      
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br3    ..  Br4     ..       3.42 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  Br4    ..  C3      ..       3.34 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C17    --  C18     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C42    --  C43     ..       0.17 Ang. 
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               9182
           Count of symmetry unique reflns         4987
           Completeness (_total/calc)            184.12%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4195
           Fraction of Friedel pairs measured     0.841
           Are heavy atom types Z>Si present        yes
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       6.30      
   3 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   3 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 2005src1384 - ellipsoid plot

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