(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1759-o1761 [ doi:10.1107/S1600536804022160 ]

N-(9-Anthrylmethyl)propylaminium diphenylphosphinate monohydrate

Q.-X. Liu, H.-B. Song and Z.-M. Li

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.011 Å
R factor = 0.103
wR factor = 0.317
Data-to-parameter ratio = 13.8

checkCIF/PLATON results

No syntax errors found






Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95       
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C17    -   C18     ..       7.79 su    
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         11       

Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.103
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.317
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.67 Sigma 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT084_ALERT_2_C High R2 Value ..................................       0.32       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.17       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.22 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    -   C11     ..       5.14 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C17     
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C16    -   C17    ...       1.36 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C17    -   C18    ...       1.35 Ang.  

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  12 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
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion