(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1340-m1342 [ doi:10.1107/S1600536804020951 ]

-Oxo-bis[(protoporphyrin IX dimethyl ester)iron(III)]

L. Cheng, J. Lee, D. R. Powell and G. B. Richter-Addo

Online 31 August 2004

Key indicators

Single-crystal X-ray study
T = 133 K
R factor = 0.067
wR factor = 0.216
Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       8.22 Ratio 
PLAT220_ALERT_2_A Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       5.08 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       7.05 Ratio 
PLAT242_ALERT_2_A Check Low    U(eq) as Compared to Neighbors  for       C31A     

Alert level B
PLAT213_ALERT_2_B Atom C26'    has ADP max/min Ratio .............       4.50 prolat
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for        O4B     
PLAT412_ALERT_2_B Short Intra XH3 .. XHn     H35A   ..  H36A    ..       1.75 Ang.  

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT213_ALERT_2_C Atom C28B    has ADP max/min Ratio .............       3.10 prolat
PLAT213_ALERT_2_C Atom C27'    has ADP max/min Ratio .............       3.60 prolat
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C7B     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for       C28B     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        O4'     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for       C27B     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for       C34A     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for       C26'     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for       C28'     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc. 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C7B    -   C8B    ...       1.35 Ang.  

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  16 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
   0 ALERT type 4 Improvement, methodology, query or suggestion