[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3462-o3463
[ doi:10.1107/S1600536812047332 ]

5,10,15,20-Tetrakis(4-acetyloxyphenyl)porphyrin including an unknown solvate

M. D. Miranda, M. Ramos Silva, T. M. R. Maria, A. Balakrishna and A. J. F. N. Sobral

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 0.984 Test value = 0.800 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 0.98 eA-3 PLAT230_ALERT_2_B Hirshfeld Test Diff for O3 -- C22 .. 9.3 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C25 -- C26 .. 11.2 su
Alert level C DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.8 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference O4 -- C25 .. 0.17 Ang. PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C25 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C19 -C24 1.37 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0048 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 14.761 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.901 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 1 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.12 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 217 A   3 PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 44 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 4 ALERT level B = A potentially serious problem, consider carefully 10 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 3 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 5 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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