[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2437
[ doi:10.1107/S1600536812030826 ]

1,3-Phenylene bis{3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate}

H. Peng and H. He


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for F1 -- C1 .. 7.6 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C31' -- C34' .. 8.7 su
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.257 PLAT084_ALERT_2_C High wR2 Value ................................. 0.26 PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.1 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for F4' -- C34' .. 6.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 -- C2 .. 6.2 su PLAT234_ALERT_4_C Large Hirshfeld Difference Cl2' -- C29' .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference F2 -- C1 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference F5' -- C34' .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference F6' -- C34' .. 0.22 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O6' -- C26 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O6' -- C28' .. 0.25 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C29' -- C30' .. 0.22 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C31' -- C32' .. 0.23 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C2 -C7 1.37 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C15 -C20 1.37 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C22 -C27 1.37 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0065 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 23.519 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.674 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 65
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 31 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 23 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.15 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C28' PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C29' PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C31' PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for O6 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C29 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C31 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C34 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 31 Perc. PLAT434_ALERT_2_G Short Inter HL..HL Contact Cl1 .. F3' . 2.79 Ang. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 4 F2 -C1 -F2' 1.555 1.555 1.555 39.90 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 99 O6' -C26 -O6 1.555 1.555 1.555 32.30 Deg. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 215 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 23 ALERT level C = Check. Ensure it is not caused by an omission or oversight 18 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 21 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 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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