(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o1018 [ doi:10.1107/S1600536809012987 ]

(1-Adamantyl)(4-aminophenyl)methanol

M. Rouchal, M. Necas and R. Vícha

Online 10 April 2009

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.006 Å
R factor = 0.094
wR factor = 0.270
Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found




Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.270
PLAT084_ALERT_2_C High R2 Value ..................................       0.27      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.60 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.23 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.01      
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1C    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2C    ...          ?      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C17 H23 N O                                                      

Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large.      11.82      
PLAT793_ALERT_4_G The Model has Chirality at C11     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C31     (Verify) ....          R      

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

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