(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1355-o1357 [ doi:10.1107/S1600536804016630 ]

DL-Threoninium trichloroacetate

K. Rajagopal, R. D. Franklin, R. V. Krishnakumar, K. Ravikumar and S. Natarajan

Online 17 July 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.033
wR factor = 0.085
Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.94       
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?

Alert level B
PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............      24.99 Deg.  

Alert level C
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C5A     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C6A     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C5B     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C6B     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         14       

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           28.03
           From the CIF: _reflns_number_total               4451
           Count of symmetry unique reflns         2890
           Completeness (_total/calc)            154.01%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1561
           Fraction of Friedel pairs measured     0.540
           Are heavy atom types Z>Si present          yes

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

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