(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o2466-o2468 [ doi:10.1107/S1600536806012645 ]

A 1:1 cocrystal of (1R,3S,4S,6R)-1,2,3,4,5,6-hexabromo-1,2,3,4,5,6-hexahydropentalene and (1R,2R,4S,5S)-1,2,3,4,5,6-hexabromo-1,2,4,5-tetrahydropentalene

T. Hökelek, D. D. Günbas, F. Algi and M. Balci

Online 24 May 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.018 Å
R factor = 0.123
wR factor = 0.299
Data-to-parameter ratio = 18.5

checkCIF/PLATON results

No syntax errors found




Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      5.381
            Test value =      3.500
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       5.38 e/A   3
PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         18       

Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -2.976
            Test value =     -2.625
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.123
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.299
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT082_ALERT_2_C High R1 Value ..................................       0.12       
PLAT084_ALERT_2_C High R2 Value ..................................       0.30       
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............      -2.98 e/A   3
PLAT213_ALERT_2_C Atom C2      has ADP max/min Ratio .............       3.20 oblate
PLAT213_ALERT_2_C Atom C5      has ADP max/min Ratio .............       3.20 oblate
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.74       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.10       
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  Br5     ..       3.57 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br3    ..  Br5     ..       3.60 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br6    ..  Br6     ..       3.48 Ang.  
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.12 Ratio 

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 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
   1 ALERT type 4 Improvement, methodology, query or suggestion