(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2007). E63, m2496-m2497 [ doi:10.1107/S1600536807043267 ]

Aqua(azido)(-azido)bis{2-[(2-dimethylaminoethylimino)methyl]-6-methoxyphenolato}dicopper(II) monohydrate

Y.-P. Diao and K. Li

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.066
wR factor = 0.177
Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.16 Ratio
PLAT220_ALERT_2_B Large Non-Solvent    N     Ueq(max)/Ueq(min) ...       4.11 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.33 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C22     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N4     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N6     
PLAT420_ALERT_2_B D-H Without Acceptor       O5W    -   H5WB   ...          ?      
PLAT420_ALERT_2_B D-H Without Acceptor       O6W    -   H6WB   ...          ?      

Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            deep
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.31
           From the CIF: _diffrn_reflns_theta_full          28.31
           From the CIF: _reflns_number_total               6982
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         7364
           Completeness (_total/calc)             94.81%
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.94      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N4     -   C22     ..       5.76 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N8     -   N9      ..       5.16 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N9     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          8      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5WB   ..  N10     ..       2.69 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4      

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.944
            Tmax scaled      0.567 Tmin scaled      0.522
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT794_ALERT_5_G Check Predicted Bond Valency for Cu1         (2)       2.21      
PLAT794_ALERT_5_G Check Predicted Bond Valency for Cu2         (2)       2.24      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check