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Acta Cryst. (2009). E65, o322  [ doi:10.1107/S1600536809000415 ]

Benzyltributylammonium 4,6-dihydroxynaphthalene-2-sulfonate

K. Uta and J. Mizuguchi

Online 17 January 2009


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Alert level A RFACR01_ALERT_3_A The value of the weighted R factor is > 0.45 Weighted R factor given 0.547
Author Response: The crystal used for measurments was suffienciently big in size, but the crystalinity was poor. For this reason, the I/sig(I) was relatively weak in the whole range, especially in the sinTHETA/I range of 0.4-0.5, 0.5-0.6, and 0.6-0.7. Nevertheless, the present sturucture is extremely important for a series of our investigation on quaternary ammnoium salts used for charge-control agents for toners in electrophotograpy.
PLAT084_ALERT_2_A High R2 Value ..................................       0.55      
Author Response: The crystal used for measurments was suffienciently big in size, but the crystalinity was poor. For this reason, the I/sig(I) was relatively weak in the whole range, especially in the sinTHETA/I range of 0.4-0.5, 0.5-0.6, and 0.6-0.7. Nevertheless, the present sturucture is extremely important for a series of our investigation on quaternary ammnoium salts used for charge-control agents for toners in electrophotograpy.

Alert level B RFACG01_ALERT_3_B The value of the R factor is > 0.15 R factor given 0.196 PLAT082_ALERT_2_B High R1 Value .................................. 0.20 PLAT230_ALERT_2_B Hirshfeld Test Diff for S1 -- O2 .. 8.31 su PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C18B
Alert level C Value of measurement temperature given = 296.100 Value of melting point given = 0.000 DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -1.550 Test value = -1.200 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............ -1.55 eA-3 PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 -- O1 .. 6.68 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C22 -- C23 .. 5.09 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C18A PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 10 PLAT410_ALERT_2_C Short Intra H...H Contact H8B .. H17A .. 1.94 Ang. PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 1.14 PLAT234_ALERT_4_C Large Hirshfeld Difference N1 -- C16 .. 0.13 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C3 -- C4 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C10 -- C11 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C13 -- C14 .. 0.12 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C14 -- C15 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference S1 -- C20 .. 0.11 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C21 -- C22 .. 0.12 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C23 -- C24 .. 0.12 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C26 -- C27 .. 0.14 Ang.
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.142 Tmax scaled 0.590 Tmin scaled 0.485
2 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 20 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 10 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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