(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2511 [ doi:10.1107/S1600536810035294 ]

Trihexyphenidyl hydrochloride: a powder diffraction study

E. Maccaroni, L. Malpezzi and N. Masciocchi

Online 4 September 2010

Key indicators

Powder X-ray study
T = 298 K
Mean (C-C) = 0.015 Å
R factor = 0.000
wR factor = 0.000
Data-to-parameter ratio = 0.0

checkCIF/PLATON results

No syntax errors found




Alert level B
            Crystal system given = orthorhombic
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         15      

Alert level C
REFI023_ALERT_1_C  _refine_diff_density_max is missing
            Maximum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMX_01,DIFMX_02
REFI024_ALERT_1_C  _refine_diff_density_min is missing
            Minimum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMN_02,DIFMN_03
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT158_ALERT_4_C The Input Unitcell is NOT Standard/Reduced .....          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C20 H32 N O                                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              Cl                                                               

Alert level G
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C3       
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         46      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3     (Verify)          S      
PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found          !

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

   2 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
   2 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check