(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o384
[ doi:10.1107/S1600536813004170 ]

2-Nitro-1,3-dinitrooxypropane

M. M. Breiner, D. E. Chavez and D. A. Parrish

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.038
wR factor = 0.083
Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found




Alert level C
STRVA01_ALERT_2_C           Chirality of atom sites is inverted?
           From the CIF: _refine_ls_abs_structure_Flack    1.000
           From the CIF: _refine_ls_abs_structure_Flack_su    3.000
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O6     --  N7      ..        5.1 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2     

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High .      3.000      
PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_G Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_G Missing _cell_measurement_theta_min   datum ....          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by .       0.60      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 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

   5 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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check