(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, o3738-o3740 [ doi:10.1107/S1600536805033118 ]

N'-tert-Butyl-4-chloro-N'-(4-oxo-4H-chromen-3-ylcarbonyl)benzohydrazide 0.65-hydrate

P.-L. Zhao, W. Huang, Z.-Z. Zhou and G.-F. Yang

Online 19 October 2005

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.004 Å
H-atom completeness 94%
Disorder in solvent or counterion
R factor = 0.055
wR factor = 0.182
Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O5      ..       2.68 Ang.  

Alert level C
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.02 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.56 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C19     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      65.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        >O5     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT414_ALERT_2_C Short Intra D-H..H-X       H2A    ..  H21     ..       1.97 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  O1     ..  O5      ..       2.87 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl1    ..  O2      ..       3.19 Ang.  

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:C21 H20.3 Cl1 N2 O4.65
            Atom count from the _atom_site data:  C21 H19 Cl1 N2 O4.65
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    2
           From the CIF: _chemical_formula_sum  C21 H20.30 Cl N2 O4.65
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         42.00     42.00    0.00
           H         40.60     38.00    2.60
           Cl         2.00      2.00    0.00
           N          4.00      4.00    0.00
           O          9.30      9.30    0.00

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
   2 ALERT type 4 Improvement, methodology, query or suggestion