(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m204-m206 [ doi:10.1107/S1600536805042807 ]

Bis{2-[2-(diethylammonio)ethyliminomethyl]-4-nitrophenolato}dimethanolnickel(II) dinitrate

Y. Chen

Online 7 January 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.007 Å
Disorder in solvent or counterion
R factor = 0.064
wR factor = 0.180
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94       
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N2     

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.49
           From the CIF: _diffrn_reflns_theta_full          27.49
           From the CIF: _reflns_number_total               3889
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         4133
           Completeness (_total/calc)             94.10%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.07 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.62 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C12     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N4     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      33.00 Perc. 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C12    -   C13    ...       1.37 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O7     ..  C8      ..       2.95 Ang.  

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  13 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion