(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o992-o994 [ doi:10.1107/S1600536805007014 ]

L-Phenylalanine L-phenylalaninium malonate

M. Alagar, R. V. Krishnakumar, P. Parimala Devi and S. Natarajan

Online 18 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.035
wR factor = 0.101
Data-to-parameter ratio = 6.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96       

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       6.86       
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.73 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.22       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.03
           From the CIF: _reflns_number_total               2032
           Count of symmetry unique reflns         2123
           Completeness (_total/calc)             95.71%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no

   0 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

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