checkCIF/PLATON report (basic structural check)

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

Datablock: 2005src1629hklf4

Bond precision: C-C = 0.0147 A Wavelength=0.71073

`Cell:`	`a=12.605(9)`	`b=12.979(10)`	`c=16.011(12)`
	`alpha=89.829(3)`	`beta=86.600(4)`	`gamma=64.693(4)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2363(3)`	`2363(3)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C40 H32 Br2 Fe2 N4 Ni, 3(C H Cl3)`	`?`
`Sum formula`	`C43 H35 Br2 Cl9 Fe2 N4 Ni`	`C43 H35 Br2 Cl9 Fe2 N4 Ni`
`Mr`	`1256.99`	`1257.03`
`Dx,g cm-3`	`1.767`	`1.767`
`Z`	`2`	`2`
`Mu (mm-1)`	`3.237`	`3.237`
`F000`	`1248.0`	`1248.0`
`F000'`	`1251.85`
`h,k,lmax`	`16,16,20`	`16,16,20`
`Nref`	`10475`	`35386`
`Tmin,Tmax`	`0.464,0.615`	`0.498,0.642`
`Tmin'`	`0.441`

Correction method= MULTI-SCAN

Data completeness= 3.378 Theta(max)= 27.140

R(reflections)= 0.1109( 20134) wR2(reflections)= 0.2874( 35386)

S = 1.097 Npar= 551

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 > 15% excess reflns - sys abs data present?
           From the CIF: _diffrn_reflns_theta_max           27.14
           From the CIF: _diffrn_reflns_theta_full          27.14
           From the CIF: _reflns_number_total              35386
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns        10475
           Completeness (_total/calc)            337.81%
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.89      
PLAT021_ALERT_1_A Ratio Unique / Expected Reflections too High ...       3.38      
Alert level B
REFLT01_ALERT_1_B  The number of symmetry-independent reflections cannot
            exceed the total number of reflections measured
            Number of symmetry-independent reflections =  35386
            Total number of reflections                =  35380
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.111
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.287
PLAT082_ALERT_2_C High R1 Value ..................................       0.11      
PLAT084_ALERT_2_C High R2 Value ..................................       0.29      
PLAT213_ALERT_2_C Atom N1              has ADP max/min Ratio .....       3.40 oblat
PLAT213_ALERT_2_C Atom C23             has ADP max/min Ratio .....       3.30 oblat
PLAT213_ALERT_2_C Atom C28             has ADP max/min Ratio .....       3.30 oblat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.41 Ratio
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         15      
PLAT030_ALERT_1_C _diffrn_reflns_number .LE.  _reflns_number_total          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C41     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C51     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C61     
PLAT731_ALERT_1_C Bond    Calc    2.608(3), Rep  2.6078(14) ......       2.14 su-Ra
              NI1  -BR2     1.555   1.555                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C H Cl3                                                          
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      47.42      
   3 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   4 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 2005src1629hklf4 - ellipsoid plot

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