(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1281-o1283 [ doi:10.1107/S1600536806007628 ]

(R)-1-Phenylethanaminium-(S,S)-2,3-dibromosuccinate-(R,R)-2,3-dibromosuccinic acid-water (2/1/1/2)

A. Fischer

Online 8 March 2006

Key indicators

Single-crystal X-ray study
T = 299 K
Mean (C-C) = 0.013 Å
R factor = 0.059
wR factor = 0.120
Data-to-parameter ratio = 20.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         90 PerFit
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         90 PerFit

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         13       
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  Br2     ..       3.59 Ang.  
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.03       

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           27.51
           From the CIF: _reflns_number_total               3652
           Count of symmetry unique reflns         2130
           Completeness (_total/calc)            171.46%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1522
           Fraction of Friedel pairs measured     0.715
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   6 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion