(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1127-o1129 [ doi:10.1107/S1600536805008755 ]

Benzyltrimethylammonium dihydrogen orthophosphate monohydrate

A. Criado, M. J. Diánez, M. D. Estrada, S. Pérez-Garrido, M. Belsley and E. de Matos Gomes

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.051
wR factor = 0.143
Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found



Alert level A
DIFF012_ALERT_1_A  _diffrn_reflns_av_R_equivalents is missing
            R factor for symmetry-equivalent intensities.
            The following tests will not be performed
            RINTA

Author Response: Rint cannot be determined because only a unique set of data have been collected.


Alert level B
PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............      24.97 Deg.  
PLAT391_ALERT_3_B Deviating Methyl C91     H-C-H Bond Angle ......     120.00 Deg.  

Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C31     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for          N     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for          P     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P1     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C11    -C61           1.37 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C5     -   H5     ...       0.84 Ang.  
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C91    -   H91C   ...       0.83 Ang.  
PLAT390_ALERT_3_C Deviating Methyl C9      X-C-H Bond Angle ......     102.00 Deg.  
PLAT390_ALERT_3_C Deviating Methyl C10     X-C-H Bond Angle ......     102.00 Deg.  
PLAT390_ALERT_3_C Deviating Methyl C81     X-C-H Bond Angle ......     101.00 Deg.  
PLAT390_ALERT_3_C Deviating Methyl C91     X-C-H Bond Angle ......     102.00 Deg.  
PLAT391_ALERT_3_C Deviating Methyl C10     H-C-H Bond Angle ......     118.00 Deg.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C10 H16 N                                                         

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
  10 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion