(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, m105 [ doi:10.1107/S1600536810051949 ]

Aqua(4-nitrophthalato)bis[2-(1H-pyrazol-3-yl)pyridine]zinc(II) hemihydrate

L. Ni, J.-L. Zhao and H. Wei

Online 24 December 2010

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.005 Å
H-atom completeness 96%
R factor = 0.035
wR factor = 0.104
Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W

Author Response: Hydrogen positions could not be derived from Fourier maps. O1W shows a site occupation factor of only 0.5. Therefore no hydrogens were calculated either.


Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95

Author Response: This is most probably due to a 'omit -2.00 50.00' instruction. Nevertheless, data parameter ratio is satisfactory.

PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C17     

Alert level C
PLAT213_ALERT_2_C Atom O2              has ADP max/min Ratio .....       3.50 prola
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.93 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595        201

Author Response: This is most probably due to a 'omit -2.00 50.00' instruction. Nevertheless, data parameter ratio is satisfactory.

PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?

Author Response: No hydrogens at lattice water (cf. above).

PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?

Author Response: No hydrogens at lattice water (cf. above).

PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio

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:C24 H20 N7 O7.5 Zn1
            Atom count from the _atom_site data:  C24 H19 N7 O7.5 Zn1
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  C24 H20 N7 O7.5 Zn1
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         48.00     48.00    0.00
           H         40.00     38.00    2.00
           N         14.00     14.00    0.00
           O         15.00     15.00    0.00
           Zn         2.00      2.00    0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        300 Deg. 
PLAT794_ALERT_5_G Note: Tentative Bond Valency for Zn1     .......       1.88      

   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check