(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2011). E67, m867-m868 [ doi:10.1107/S160053681102068X ]

Tris(1,10-phenanthroline)cadmium 3,3'-dicarboxy-4,4'-diazenediyldibenzoate-4,4'-diazenediyldiphthalic acid-methanol (1/0.5/1)

J. Wang, L. Lu, W. Wei-Ping, X.-Y. He and W. Tao

Online 11 June 2011

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.035
wR factor = 0.103
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT772_ALERT_2_A Suspect O-H Bond in CIF:   O11    --  H10A    ..       1.41 Ang.

Author Response: The H atom is involved in a nearly bridging interaction between the O atoms of two different carboxylates. Then the hydrogen atom position was refined based on the electron density and resulted in a close to symmetric hydrogen bond with the H atom located between the two oxygen atoms.


Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    2
           From the CIF: _chemical_formula_weight          1220.43
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   60.00  720.66
           H         1.01   37.00   37.30
           Cd      112.41    1.00  112.41
           N        14.01    9.00  126.06
           O        16.00   12.00  191.99
           Calculated formula weight             1188.42
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    1220.43      
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.24      
PLAT213_ALERT_2_C Atom O1B             has ADP max/min Ratio .....       3.20 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C11    --  C12     ..       6.00 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C27    --  C28     ..       6.75 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C27     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C29     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C30     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C43     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C44     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C51     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C59     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C60     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.37      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.92      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H2A    with # Connections          2      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H4A    with # Connections          2      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H6A    with # Connections          2      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H10A   with # Connections          2      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C48    -   C51    ...       1.54 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          9      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.599         59      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          2      
PLAT920_ALERT_1_C Theta(Max)  in CIF and FCF Differ by ...........       0.15 Deg. 

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:C61 H41 Cd1 N9 O13
            Atom count from the _atom_site data:  C60 H37 Cd1 N9 O12
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C61 H41 Cd N9 O13
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        122.00    120.00    2.00
           H         82.00     74.00    8.00
           Cd         2.00      2.00    0.00
           N         18.00     18.00    0.00
           O         26.00     24.00    2.00
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         12      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          8 Perc.
PLAT432_ALERT_2_G Short Inter X...Y Contact  C13    ..  O1B     ..       3.02 Ang. 
PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of .     115.00 A   3 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        155     
              O1B  -C43  -O1      1.555   1.555   1.555             34.10 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        160     
              O2   -C43  -O2B     1.555   1.555   1.555             24.90 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        175     
              O4   -C44  -O4B     1.555   1.555   1.555             35.30 Deg. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         10      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          60 Perc.

   1 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  31 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  13 ALERT level G = General information/check it is not something unexpected

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  26 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 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