[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Issue contents]  [Buy article online]

[Contents scheme]

Acta Cryst. (2005). E61, o1595-o1597  [ doi:10.1107/S1600536805013309 ]

Pargyline hydrochloride: a monoclinic form

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

Online 7 May 2005


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 64.99 Deg.
Author Response: ...'see _exptl_special_details'
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
Author Response: ...inapplicable

Alert level B PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 16
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 0.5878 Proportion of unique data used 1.0000 Ratio reflections to parameters 7.9585 STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.410 From the CIF: _refine_ls_abs_structure_Flack_su 0.100 THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5878 PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6]..... 64.99 Deg. PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.41 PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.96 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C11 H14 N PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 Cl 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 64.99 From the CIF: _reflns_number_total 1918 Count of symmetry unique reflns 1918 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
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 6 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster