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Acta Cryst. (2013). E69, o865-o866
[ doi:10.1107/S1600536813012397 ]

Tetraphenylphosphonium iodide-1,3,5-trifluoro-2,4,6-triiodobenzene-methanol (3/4/1)

G. Cavallo, P. Metrangolo, T. Pilati, G. Resnati and G. Terraneo


Key indicators

checkCIF/PLATON results

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Alert level A PLAT434_ALERT_2_A Short Inter HL..HL Contact I1 .. I1B . 3.45 Ang.
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_A Short Inter HL..HL Contact  I1C    ..  I3      .       3.28 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_A Short Inter HL..HL Contact  I1F    ..  I4      .       3.41 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_A Short Inter HL..HL Contact  I1G    ..  I6      .       3.29 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_A Short Inter HL..HL Contact  I1H    ..  I3      .       3.40 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_A Short Inter HL..HL Contact  I2C    ..  I4      .       3.41 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_A Short Inter HL..HL Contact  I3E    ..  I5      .       3.42 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).

Alert level B Crystal system given = monoclinic PLAT434_ALERT_2_B Short Inter HL..HL Contact I1 .. I2G . 3.46 Ang.
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_B Short Inter HL..HL Contact  I1D    ..  I6      .       3.46 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_B Short Inter HL..HL Contact  I2     ..  I3A     .       3.47 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_B Short Inter HL..HL Contact  I2     ..  I2D     .       3.50 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_B Short Inter HL..HL Contact  F1A    ..  F1E     .       2.49 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_B Short Inter HL..HL Contact  F2B    ..  F2F     .       2.57 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).

Alert level C PLAT034_ALERT_1_C No Flack Parameter Given. Z > Si, NonCentro .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.78 PLAT213_ALERT_2_C Atom C19K has ADP max/min Ratio ..... 3.5 oblat PLAT213_ALERT_2_C Atom C5L has ADP max/min Ratio ..... 3.3 prola PLAT213_ALERT_2_C Atom C3M has ADP max/min Ratio ..... 3.2 prola PLAT213_ALERT_2_C Atom C2A has ADP max/min Ratio ..... 3.5 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.6 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 6.2 Ratio PLAT245_ALERT_2_C U(iso) H6L Smaller than U(eq) C6L by ... 0.017 AngSq PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0137 Ang PLAT414_ALERT_2_C Short Intra D-H..H-X H2S .. H22S .. 1.98 Ang. PLAT414_ALERT_2_C Short Intra D-H..H-X H2S .. H23S .. 1.98 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H20I .. I3 .. 3.16 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H20L .. I6 .. 3.09 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H14M .. I3 .. 3.14 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H8L .. F3F .. 2.59 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H20L .. I6 .. 3.09 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H18M .. F2C .. 2.56 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H18L .. O2S .. 2.61 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 68 Ang3 PLAT751_ALERT_4_C Bond Calc 0.85000, Rep 0.850(15) ...... Senseless su O1S -H1S 1.555 1.555 # 386 PLAT751_ALERT_4_C Bond Calc 0.85000, Rep 0.85(3) ...... Senseless su C1S -H11S 1.555 1.555 # 387 PLAT751_ALERT_4_C Bond Calc 0.85000, Rep 0.85(3) ...... Senseless su C1S -H12S 1.555 1.555 # 388 PLAT751_ALERT_4_C Bond Calc 0.85000, Rep 0.85(3) ...... Senseless su C1S -H13S 1.555 1.555 # 389 PLAT751_ALERT_4_C Bond Calc 0.85000, Rep 0.85(2) ...... Senseless su O2S -H2S 1.555 1.555 # 391 PLAT751_ALERT_4_C Bond Calc 0.85000, Rep 0.85(5) ...... Senseless su C2S -H21S 1.555 1.555 # 392 PLAT751_ALERT_4_C Bond Calc 0.85000, Rep 0.85(6) ...... Senseless su C2S -H22S 1.555 1.555 # 393 PLAT751_ALERT_4_C Bond Calc 0.85000, Rep 0.85(5) ...... Senseless su C2S -H23S 1.555 1.555 # 394 PLAT752_ALERT_4_C Angle Calc 108.00, Rep 108.6(18) ...... Senseless su C1S -O1S -H1S 1.555 1.555 1.555 # 613 PLAT752_ALERT_4_C Angle Calc 109.00, Rep 109(3) ...... Senseless su O1S -C1S -H11S 1.555 1.555 1.555 # 614 PLAT752_ALERT_4_C Angle Calc 110.00, Rep 109(3) ...... Senseless su O1S -C1S -H12S 1.555 1.555 1.555 # 615 PLAT752_ALERT_4_C Angle Calc 110.00, Rep 109(3) ...... Senseless su H11S -C1S -H12S 1.555 1.555 1.555 # 616 PLAT752_ALERT_4_C Angle Calc 110.00, Rep 109(2) ...... Senseless su O1S -C1S -H13S 1.555 1.555 1.555 # 617 PLAT752_ALERT_4_C Angle Calc 109.00, Rep 109(3) ...... Senseless su H11S -C1S -H13S 1.555 1.555 1.555 # 618 PLAT752_ALERT_4_C Angle Calc 109.00, Rep 110(3) ...... Senseless su H12S -C1S -H13S 1.555 1.555 1.555 # 619 PLAT752_ALERT_4_C Angle Calc 108.00, Rep 108(3) ...... Senseless su C2S -O2S -H2S 1.555 1.555 1.555 # 620 PLAT752_ALERT_4_C Angle Calc 109.00, Rep 109(4) ...... Senseless su O2S -C2S -H21S 1.555 1.555 1.555 # 621 PLAT752_ALERT_4_C Angle Calc 109.00, Rep 110(4) ...... Senseless su O2S -C2S -H22S 1.555 1.555 1.555 # 622 PLAT752_ALERT_4_C Angle Calc 109.00, Rep 110(5) ...... Senseless su H21S -C2S -H22S 1.555 1.555 1.555 # 623 PLAT752_ALERT_4_C Angle Calc 110.00, Rep 109(4) ...... Senseless su O2S -C2S -H23S 1.555 1.555 1.555 # 624 PLAT752_ALERT_4_C Angle Calc 109.00, Rep 109(5) ...... Senseless su H21S -C2S -H23S 1.555 1.555 1.555 # 625 PLAT752_ALERT_4_C Angle Calc 110.00, Rep 109(5) ...... Senseless su H22S -C2S -H23S 1.555 1.555 1.555 # 626 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 5
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 2 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT111_ALERT_2_G ADDSYM Detects (Pseudo) Centre of Symmetry ..... 88 %Fit PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New Space-group. P21/c PLAT434_ALERT_2_G Short Inter HL..HL Contact I1 .. I1A . 3.53 Ang.
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_G Short Inter HL..HL Contact  I1E    ..  I4      .       3.56 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_G Short Inter HL..HL Contact  I2     ..  I3C     .       3.50 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_G Short Inter HL..HL Contact  I2     ..  I3B     .       3.57 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_G Short Inter HL..HL Contact  I2A    ..  I4      .       3.56 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_G Short Inter HL..HL Contact  I2H    ..  I5      .       3.58 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT434_ALERT_2_G Short Inter HL..HL Contact  I3F    ..  I5      .       3.57 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1B) and nucleophilic region of a molecule or molecular fragment (I1).
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          6      
              C24 H20 P                                                        
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #         14      
              C6 F3 I3                                                         
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #         19      
              I                                                                
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #         21      
              I                                                                
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         13      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600       2003      

7 ALERT level A = Most likely a serious problem - resolve or explain 6 ALERT level B = A potentially serious problem, consider carefully 44 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 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 32 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 34 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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