Acta Cryst. (2004). E60, o1764-o1766  [ doi:10.1107/S1600536804022068 ]

gem-Chloronitrosocyclododecane, (CH₂)_n-1CNOCl, with n = 12

C. R. Girija, N. S. Begum, H. A. M. A. Karim and G. Nagendrappa

Online 18 September 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.004 Å
• R factor = 0.054
• wR factor = 0.155
• Data-to-parameter ratio = 18.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors  for         N1     
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors  for         N2     
PLAT242_ALERT_2_A Check Low    U(eq) as Compared to Neighbors  for         C1     

Alert level B
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for        Cl1     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for        Cl2     

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.821     0.960
            Tmin' and Tmax expected:      0.921     0.960
            RR' =      0.892
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.89       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT215_ALERT_3_C Disordered N2      has ADP max/min Ratio .......       3.80       
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         O1     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      17.00 Perc. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2B    ..  O1      ..       2.69 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3B    ..  O2      ..       2.71 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4A    ..  O2      ..       2.91 Ang.  
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      15.00 Deg.  
              N2   -C1   -CL1     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      12.80 Deg.  
              N1   -C1   -CL2     1.555   1.555   1.555                         
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.10       

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           28.05
           From the CIF: _reflns_number_total               3072
           Count of symmetry unique reflns         1833
           Completeness (_total/calc)            167.59%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1239
           Fraction of Friedel pairs measured     0.676
           Are heavy atom types Z>Si present          yes

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
   5 ALERT type 4 Improvement, methodology, query or suggestion

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