(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2149 [ doi:10.1107/S1600536809031225 ]

Perillartine

X.-Y. Yuan, M. Zhang and S. W. Ng

Online 15 August 2009

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.043
wR factor = 0.139
Data-to-parameter ratio = 8.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H10B   ..  H20B    ..       2.06 Ang. 

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated ..........          !
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C10 H15 N O                                                      

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           27.05
           From the CIF: _reflns_number_total               3676
           Count of symmetry unique reflns         2146
           Completeness (_total/calc)            171.30%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1530
           Fraction of Friedel pairs measured     0.713
           Are heavy atom types Z>Si present         no
PLAT301_ALERT_3_G Note Main Residue  Disorder ....................      11.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         21      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
PLAT791_ALERT_4_G The Model has Chirality at C15     (Verify) ....          S      

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

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


checkCIF publication errors

Alert level G
PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is
            missing. This is required for a full paper submission (but is
            optional for an electronic paper).

   0 ALERT level A = Data missing that is essential or data in wrong format
   1 ALERT level G = General alerts. Data that may be required is missing