(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1447-o1448 [ doi:10.1107/S1600536804018434 ]

2-Ammonio-3-phenylpropanoic acid-monohydrogen sulfate-2-ammonio-3-phenylpropanoate (1/1/1)

Y.-X. Sun and Z.-L. You

Online 31 July 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.011 Å
R factor = 0.075
wR factor = 0.163
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         11       
PLAT430_ALERT_2_B Short Inter D...A Contact  O7     ..  O8      ..       2.76 Ang.  

Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       6.90
            Cell volume su given      =       4.00
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.39 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.31 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.35 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.23 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     -   C9      ..       5.71 su    
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C10     

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           26.00
           From the CIF: _reflns_number_total               3478
           Count of symmetry unique reflns         2218
           Completeness (_total/calc)            156.81%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1260
           Fraction of Friedel pairs measured     0.568
           Are heavy atom types Z>Si present          yes

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

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