(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o272-o274 [ doi:10.1107/S1600536804000972 ]

D-Phenylglycinium nitrate

K. Bouchouit, L. Bendheif and N. Benali-Cherif

Online 30 January 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.056
wR factor = 0.138
Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.29 Ratio 

Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.44 Ratio 

Alert level C
PLAT024_ALERT_4_C Merging of Friedel Data Preferred for Z<=Si ....          !
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.72 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.08 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        N2A     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.04       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N1B    -   H120     =       1.01 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O5A    ..  C2A      =       2.93 Ang.  

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           26.30
           From the CIF: _reflns_number_total               3752
           Count of symmetry unique reflns         2200
           Completeness (_total/calc)            170.55%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1552
           Fraction of Friedel pairs measured     0.705
           Are heavy atom types Z>Si present           no

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

   1 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
   5 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion