[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2695-o2696
[ doi:10.1107/S1600536812034794 ]

1-[(4-Chlorophenyl)(phenyl)methyl]piperazine-1,4-diium bis(trichloroacetate)-trichloroacetic acid (1/1)

Y. Song, C. S. Chidan Kumar, M. Akkurt, S. Chandraju and H. Li


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.962 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C18 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C19 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C20 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C21 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C22 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C23 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.5 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0041 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.869 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 108
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 25 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 4 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00300 Deg. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT231_ALERT_4_G Hirshfeld Test (Solvent) Cl5B -- C21 .. 8.5 su PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 5 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 43 Perc. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 C2 Cl3 O2 PLAT793_ALERT_4_G The Model has Chirality at C7 (Verify) .... R PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 38 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 169
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 15 ALERT level C = Check. Ensure it is not caused by an omission or oversight 15 ALERT level G = General information/check it is not something unexpected 4 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 7 ALERT type 3 Indicator that the structure quality may be low 11 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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