(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o311 [ doi:10.1107/S1600536810054401 ]

Tetrakis(benzylamino)phosphonium chloride

K. Gholivand, H. Mostaanzadeh and S. Farshadian

Online 8 January 2011

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.003 Å
R factor = 0.036
wR factor = 0.094
Data-to-parameter ratio = 20.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          6      

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           28.06
           From the CIF: _reflns_number_total               3122
           Count of symmetry unique reflns         1804
           Completeness (_total/calc)            173.06%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1318
           Fraction of Friedel pairs measured     0.731
           Are heavy atom types Z>Si present        yes
PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack          !

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   0 ALERT type 5 Informative message, check