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Acta Cryst. (2012). E68, o211  [ doi:10.1107/S1600536811053219 ]

3,3'-[Biphenyl-4,4'-diylbis(oxy)]diphthalic acid

N. Zhao, W. Li, Z. Chang, C. Sun and H. Fan

Online 21 December 2011


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT915_ALERT_3_B Low Friedel Pair Coverage ...................... 36 Perc.
Alert level C PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for O3 -- C2 .. 6.0 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O8 -- C22 .. 6.0 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C9 -C14 1.37 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C15 -C20 1.37 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0056 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 2857 Count of symmetry unique reflns 2173 Completeness (_total/calc) 131.48% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 684 Fraction of Friedel pairs measured 0.315 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 49 Perc. PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 2 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 2 ALERT type 5 Informative message, check

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