(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1646-o1647 [ doi:10.1107/S1600536804020732 ]

Tris(3-nitrophenyl)phosphine oxide

G. Jean-Noël, F. R. Fronczek and R. Isovitsch

Key indicators

Single-crystal X-ray study
T = 105 K
Mean (C-C) = 0.005 Å
R factor = 0.044
wR factor = 0.087
Data-to-parameter ratio = 8.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  O1     ..  C14     ..       2.85 Ang.  

Alert level C
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           28.30
           From the CIF: _reflns_number_total               2233
           Count of symmetry unique reflns         2279
           Completeness (_total/calc)             97.98%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   2 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
   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