(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2419-o2421 [ doi:10.1107/S1600536805021021 ]

L-Histidinium sulfate

R. P. Kumar, S Athimoolam, S. A. Bahadur and R. K. Rajaram

Online 6 July 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.010 Å
R factor = 0.047
wR factor = 0.189
Data-to-parameter ratio = 8.1

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.774     0.999
            Tmin(prime) and Tmax expected:      0.927     0.960
            RR(prime) =      0.802
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.80       
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S2     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       

Alert level G
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           25.00
           From the CIF: _reflns_number_total               2368
           Count of symmetry unique reflns         1998
           Completeness (_total/calc)            118.52%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       370
           Fraction of Friedel pairs measured     0.185
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 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
   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion