(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o323 [ doi:10.1107/S160053680900018X ]

Benzyltributylammonium 6,7-dihydroxynaphthalene-2-sulfonate

K. Uta and J. Mizuguchi

Online 17 January 2009

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.068
wR factor = 0.211
Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.91

Author Response: A two-dimensional detector (Imaging Plate) has been used in combnation with Cu radiation. For this reason, the completeness is rather low.


Alert level C
            Value of measurement temperature given =   296.100
            Value of melting point given =     0.000
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           68.19
           From the CIF: _diffrn_reflns_theta_full          68.19
           From the CIF: _reflns_number_total               9189
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns        10133
           Completeness (_total/calc)             90.68%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.91      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.22 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C9     --  C10     ..       6.35 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C39     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S2     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.01      
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C10    -   C11    ...       1.41 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C10    --  C11     ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C13    --  C14     ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C14    --  C15     ..       0.15  Ang.

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check