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Acta Cryst. (2012). E68, o3406-o3407  [ doi:10.1107/S1600536812046326 ]

N-(4-Fluorobenzoyl)-N',N''-diisopropylphosphoric triamide

M. Pourayoubi, A. Tarahhomi, A. L. Rheingold and J. A. Golen


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C12' .. 8.7 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C13' .. 16.7 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C12 .. 12.3 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C13 .. 11.7 su
Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -1.251 Test value = -1.125 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 1.277 Test value = 1.125 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 1.28 eA-3 PLAT098_ALERT_2_C Large Reported Min. (Negative) Residual Density -1.25 eA-3 PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.8 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.0 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.7 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.9 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21 PLAT414_ALERT_2_C Short Intra D-H..H-X H3N .. H11A .. 1.91 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 45 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 17 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 5 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 74 C12 -C11 -C12' 1.555 1.555 1.555 31.60 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 84 C13' -C11 -H11A 1.555 1.555 1.555 41.10 Deg. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 11 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 41
0 ALERT level A = Most likely a serious problem - resolve or explain 4 ALERT level B = A potentially serious problem, consider carefully 17 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 14 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 4 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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