(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1425-m1426 [ doi:10.1107/S1600536805019975 ]

[o-Phenylenebis(salicylideneaminato)]copper(II)

Y.-M. Yang

Online 30 June 2005

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.011 Å
R factor = 0.076
wR factor = 0.171
Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found




Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       4.88
            Cell volume su given      =       7.00
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit    P 2ac ab      
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...    1574.10 Ang-3 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11       

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           27.48
           From the CIF: _reflns_number_total               3487
           Count of symmetry unique reflns         2102
           Completeness (_total/calc)            165.89%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1385
           Fraction of Friedel pairs measured     0.659
           Are heavy atom types Z>Si present        yes

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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