(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1598-o1600 [ doi:10.1107/S1600536805013292 ]

Pargyline hydrochloride, a monoamine oxidase inhibitor: an orthorhombic form

A. Hempel, N. Camerman, A. Camerman and D. Mastropaolo

Online 7 May 2005

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.012 Å
R factor = 0.065
wR factor = 0.167
Data-to-parameter ratio = 7.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      64.97 Deg.

Author Response: ...'see _exptl_special_details'


Alert level B
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         12       

Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 8 for a
            non-centrosymmetric structure, where ZMAX < 18
            sine(theta)/lambda                0.5877
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   7.9170
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.450
           From the CIF: _refine_ls_abs_structure_Flack_su    0.080
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5877
PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6].....      64.97 Deg.  
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.45       
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.92       
PLAT128_ALERT_4_C Non-standard setting of Space group Pca21   ....    Pbc21         
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N8B     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              Cl                                                                

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           64.97
           From the CIF: _reflns_number_total               1908
           Count of symmetry unique reflns         1908
           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          yes

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

   0 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
   6 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion