[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o282-o283
[ doi:10.1107/S1600536813001839 ]

rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamide-borane hemihydrate

S. J. Evans, C. A. Renison, D. B. G. Williams and A. Muller


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for P1 -- C21 .. 7.5 su
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.03 PLAT245_ALERT_2_C U(iso) H7A Smaller than U(eq) O2 by ... 0.011 AngSq 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 6
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C60 H98 B2 N2 O3 P4 Atom count from _chemical_formula_moiety:C30 H49 B1 N1 O1.5 P2 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 25 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 24 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 34 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT793_ALERT_4_G The Model has Chirality at P1 (Verify) .... R PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 314 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 21
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 2 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 4 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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