Acta Cryst. (2004). E60, m1097-m1099  [ doi:10.1107/S1600536804016447 ]

(Acetonitrile-N)(2,3,5,7,8,10,12,13,15,17,18,20-dodecaphenylporphyrinato-⁴N)zinc(II) acetonitrile solvate

T. Kojima and R. Harada

Online 17 July 2004

Key indicators

• Single-crystal X-ray study
• T = 183 K
• Mean (C-C) = 0.004 Å
• R factor = 0.054
• wR factor = 0.165
• Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.82 Ratio 
PLAT761_ALERT_1_A CIF Contains no X-H Bonds ......................          ?
PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles ..........          ?

Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.08 Ratio 

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.75 mm    
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom C48     has ADP max/min Ratio .............       3.30 prolat
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C48     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C95     
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         17     
            ZN1 -N5  -C93 -C94    91.00 50.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         24     
            N1  -ZN1 -N5  -C93   124.00 28.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         39     
            N2  -ZN1 -N5  -C93  -145.00 28.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         54     
            N3  -ZN1 -N5  -C93   -55.00 28.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         69     
            N4  -ZN1 -N5  -C93    34.00 28.00   1.555   1.555   1.555   1.555   

   3 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion

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