(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2490
[ doi:10.1107/S1600536812031741 ]

(2S,4R)-4-Fluoropyrrolidinium-2-carboxylate

D. B. Hobart Jr and J. S. Merola

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.038
wR factor = 0.073
Data-to-parameter ratio = 8.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1

Author Response: The 100, 010, and 001 reflections were blocked by the beamstop; the sample is no longer available so the data cannot be re-collected.


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           30.06
           From the CIF: _reflns_number_total                959
           Count of symmetry unique reflns          959
           Completeness (_total/calc)            100.00%
           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

Author Response: MERG3 instruction used to merge Friedel pairs and no heavy atoms present.

PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT153_ALERT_1_G The su's on the Cell Axes   are Equal ..........    0.00060 Ang.

Author Response: Confirmed as correct and NOT a software default value.

PLAT791_ALERT_4_G Note: The Model has Chirality at C4     (Verify)          S

Author Response: S chirality at C4 and R chirality at C7 is confirmed from known structure.

PLAT791_ALERT_4_G Note: The Model has Chirality at C7     (Verify)          R

Author Response: S chirality at C4 and R chirality at C7 is confirmed from known structure.


   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   1 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check