(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o104-o106 [ doi:10.1107/S1600536803028253 ]

5,5'-Oxybis[2-(phthalimido)acetic acid] N,N-dimethylformamide disolvate

X. Lü, B. Kang and S. W. Ng

Online 19 December 2003

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.060
wR factor = 0.196
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....        C26     
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....       C26'     

Alert level B
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C25     
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....       C25'     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         N4     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        N4'     
PLAT731_ALERT_1_B Bond    Calc     0.86(5), Rep   0.850(10) ......       5.00 su-Rat
              O9   -H9O     1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.86(5), Rep   0.850(10) ......       5.00 su-Rat
              O9   -H9O     1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.86(5), Rep   0.850(10) ......       5.00 su-Rat
              O9   -H9O     1.555   1.555                                       

Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =     0.108
            Value of mu given      =     0.110
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.58 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.40 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C24     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C24'     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C20     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         N3     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O11     

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 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
   1 ALERT type 4 Improvement, methodology, query or suggestion