(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o811 [ doi:10.1107/S1600536812003479 ]

N,N'-(1,4-Phenylene)bis(2-bromo-2-methylpropanamide)

N. Haridharan, V. Ramkumar and R. Dhamodharan

Online 24 February 2012

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.010 Å
R factor = 0.056
wR factor = 0.146
Data-to-parameter ratio = 19.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......      0.935

Author Response: The crystal data was collected up to 0.73 \%A resolution, the crystal (the largest available) still diffracted quite weakly at high angle. On repeated crystallization we could get only small crystals which weakly diffracted. The data completeness we could get was only 93.6%.


Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         36 Perc.

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.84
           From the CIF: _diffrn_reflns_theta_full          27.84
           From the CIF: _reflns_number_total               1834
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1959
           Completeness (_total/calc)             93.62%
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.6      
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0100 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          7      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         98      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1      
PLAT195_ALERT_1_G Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_G Missing _cell_measurement_theta_min   datum ....          ?

   1 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check