(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o808-o810 [ doi:10.1107/S1600536805004186 ]

4,4-Dinitro-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]isoxazole

J. Lokaj, V. Kettmann, V. Milata and M. Marko

Online 4 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.056
wR factor = 0.162
Data-to-parameter ratio = 20.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for         C7

Author Response: This is caused by unresolved disorder of C7; for more details, see _publ_section_exptl_refinement


Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.12 Ratio 
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C5     -   C6      ..       7.53 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C6     -   C7      ..      10.29 su    
PLAT360_ALERT_2_B Short  C(sp3)-C(sp3) Bond  C6     -   C7     ...       1.33 Ang.  

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         42 Perc. 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.01 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     -   N2      ..       5.28 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     -   C3A     ..       5.81 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8     
PLAT320_ALERT_2_C Check Hybridisation of  C7     in Main Residue .          ?     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C10 H13 N3 O5                                                     

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

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