checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 04src0194

Bond precision: C-C = 0.0134 A Wavelength=0.71073

`Cell:`	`a=25.809(5)`	`b=11.899(5)`	`c=17.357(5)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`5330(3)`	`5330(3)`
`Space group`	`P n a 21`	`Pna2(1)`
`Hall group`	`P 2c -2n`	`P 2c -2n`
`Moiety formula`	`C44 H36 N16 Ni2, 4(Cl O4), 5(O)`	`?`
`Sum formula`	`C44 H36 Cl4 N16 Ni2 O21`	`C44 H46 CL4 N16 NI2 O21`
`Mr`	`1384.07`	`1394.19`
`Dx,g cm-3`	`1.725`	`1.737`
`Z`	`4`	`4`
`Mu (mm-1)`	`1.004`	`1.004`
`F000`	`2816.0`	`2856.0`
`F000'`	`2822.34`
`h,k,lmax`	`33,15,22`	`33,15,22`
`Nref`	`6327[ 12247]`	`12190`
`Tmin,Tmax`	`0.845,0.970`	`0.809,0.970`
`Tmin'`	`0.802`

Correction method= MULTI-SCAN

Data completeness= 1.93/1.00 Theta(max)= 27.480

R(reflections)= 0.0810( 8263) wR2(reflections)= 0.1905( 12190)

S = 1.069 Npar= 786

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
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O51     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O52     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O53     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O54     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O55     
Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         94 PerFi
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          a     
PLAT430_ALERT_2_B Short Inter D...A Contact  O22    ..  O53     ..       2.83 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O51    ..  O55     ..       2.72 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O52    ..  O53     ..       2.64 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O52    ..  O54     ..       2.79 Ang. 
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.126
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.520
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........       0.13      
PLAT213_ALERT_2_C Atom N38             has ADP max/min Ratio .....       3.80 prola
PLAT213_ALERT_2_C Atom C5              has ADP max/min Ratio .....       3.60 oblat
PLAT213_ALERT_2_C Atom C7              has ADP max/min Ratio .....       3.90 oblat
PLAT213_ALERT_2_C Atom C32             has ADP max/min Ratio .....       3.30 prola
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         13      
PLAT430_ALERT_2_C Short Inter D...A Contact  O11    ..  O55     ..       2.88 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O33    ..  O53     ..       2.88 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        500 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl21     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl31     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          9      
              O                                                                
Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C44 H46 Cl4 N16 Ni2 O21
            Atom count from the _atom_site data:  C44 H36 Cl4 N16 Ni2 O21
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C44 H46 Cl4 N16 Ni2 O21
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        176.00    176.00    0.00
           H        184.00    144.00   40.00
           Cl        16.00     16.00    0.00
           N         64.00     64.00    0.00
           Ni         8.00      8.00    0.00
           O         84.00     84.00    0.00
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           27.48
           From the CIF: _reflns_number_total              12190
           Count of symmetry unique reflns         6327
           Completeness (_total/calc)            192.67%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5863
           Fraction of Friedel pairs measured     0.927
           Are heavy atom types Z>Si present        yes
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      30.22      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        823      
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....       0.52      
   5 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
  19 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  19 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
   9 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 04src0194 - ellipsoid plot

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