(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1187-m1188 [ doi:10.1107/S1600536804018227 ]

A mononuclear copper(II) compound derived from N-(2-hydroxyethyl)ethylenediamine

Y. Qu, Z.-L. You, Z.-D. Liu, H.-L. Zhu and M.-Y. Tan

Online 31 July 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.057
wR factor = 0.168
Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94       

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               1971
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2094
           Completeness (_total/calc)             94.13%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.21       
PLAT320_ALERT_2_C Check Hybridisation of  C10    in Main Residue .          ?     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       

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

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