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[Contents scheme]

Acta Cryst. (2012). E68, o3427-o3428
[ doi:10.1107/S1600536812047575 ]

1,3-Dibenzyl-2-(2-chlorophenyl)-4-methylimidazolidine

A. Rivera, L. Cardenas, J. Ríos-Motta, V. Eigner and M. Dusek


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 PLAT413_ALERT_2_A Short Inter XH3 .. XHn H1C2 .. H2C27' .. 1.71 Ang.
Author Response: The positions of minor occupied carbon atoms (occupancy 1/6) do not allow for accurate derivation of hydrogen positions, which were only added due to requirements of Acta Cryst E.

Alert level B PLAT410_ALERT_2_B Short Intra H...H Contact H2C7 .. H2C25' .. 1.82 Ang.
Author Response: The positions of minor occupied carbon atoms (occupancy 1/6) do not allow for accurate derivation of hydrogen positions, which were only added due to requirements of Acta Cryst E.

PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .         21      
Author Response: Weak reflections with no significant impact on refinement

Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 2.910
Author Response: The used refinement program Jana2006 calculates true goodness of fit, which is based on experimental weighting scheme. The only factor introduced to the weighting scheme by user is the instability factor, which is however parameter of the instrument (and to some extent of the data processing software) and cannot be arbitrarily changed.
 Unlike in SHELX-like GOF, GOF > 1 means that the structure model
 does not describe sufficiently all structure details contained in the
 diffraction data. This may be caused either by a mistake in the
 structure model (for instance overlooked extinction, missing hydrogen)
 or by high quality of the data, which contain information about bonding
 effects or disorder.

 In this particular case GOF is further increased by slightly anharmonic
 displacement of chlorine, which was not included in the structure model.

PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit    -P 2ycb      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     --  C4      ..        6.8 su   
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.929      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.598         25      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      

Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 11 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 31 PLAT793_ALERT_4_G The Model has Chirality at C9 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C26 (Verify) .... S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 89 Perc. PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ... 2
3 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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