(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3459-m3461 [ doi:10.1107/S1600536806048513 ]

Aqua(L-phenylalaninato)(L-prolinato)copper(II) monohydrate

R. González, L. Suescun, Á. W. Mombrú and E. Kremer

Online 24 November 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.010 Å
H-atom completeness 91%
R factor = 0.057
wR factor = 0.168
Data-to-parameter ratio = 11.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O6

Author Response: Hydrogen atoms from crystallization water molecule were not found in \DF maps and were disregarded in the final model (see text).


Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.03 Ratio
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O6      ..       2.78 Ang. 

Alert level C
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)...          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.17 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10      

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:C14 H22 Cu1 N2 O6
            Atom count from the _atom_site data:  C14 H20 Cu1 N2 O6
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  C14 H22 Cu N2 O6
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         56.00     56.00    0.00
           H         88.00     80.00    8.00
           Cu         4.00      4.00    0.00
           N          8.00      8.00    0.00
           O         24.00     24.00    0.00
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           27.52
           From the CIF: _reflns_number_total               2415
           Count of symmetry unique reflns         2182
           Completeness (_total/calc)            110.68%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       233
           Fraction of Friedel pairs measured     0.107
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT791_ALERT_1_G Confirm the Absolute Configuration of N1     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C7     = .          S      

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

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check