(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2008). E64, i24-i25 [ doi:10.1107/S1600536808010441 ]

Redetermination of the borax structure from laboratory X-ray data at 145 K

G. J. Gainsford, T. Kemmitt and C. Higham

Online 23 April 2008

Key indicators

Single-crystal X-ray study
T = 145 K
Mean (O-B) = 0.001 Å
R factor = 0.025
wR factor = 0.077
Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found



Alert level A
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           33.16
           From the CIF: _diffrn_reflns_theta_full          33.16
           From the CIF: _reflns_number_total               2275
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2812
           Completeness (_total/calc)             80.90%

Author Response: Data is essentially complete in the shell to 2theta 50 degrees (13 reflections missing as noted in experimental).

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.81

Author Response: More than sufficient data was measured but only an incomplete shell to theta 33.2 degrees.

PLAT411_ALERT_2_A Short Inter H...H Contact  H9A    ..  H9B     ..       1.33 Ang.

Author Response: Fault of Platon due to choice of the asymmetric unit

PLAT411_ALERT_2_A Short Inter H...H Contact  H6A    ..  H6B     ..       1.35 Ang.

Author Response: Fault of Platon due to choice of the asymmetric unit


Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O8      ..       2.79 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O8      ..       2.79 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O6      ..       2.83 Ang. 

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.65 mm   
PLAT430_ALERT_2_C Short Inter D...A Contact  O4     ..  O6      ..       2.86 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O4     ..  O9      ..       2.87 Ang. 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         16     
            O6  -NA2 -O6  -NA1  -132.91  0.01   2.555   1.555   1.555   2.565  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         21     
            O7  -NA1 -O7  -NA2    12.00  0.00   5.555   1.555   1.555   1.545  

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

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