(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m102-m104 [ doi:10.1107/S1600536802002519 ]

A mixed copper(I)/copper(II) complex coordinated by a multidentate amidato ligand

G. Kickelbick and T. Gallauner

Online 22 February 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.010 Å
R factor = 0.042
wR factor = 0.125
Data-to-parameter ratio = 9.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



THETM_01  Alert A The value of sine(theta_max)/wavelength is less than 0.550    
          Calculated sin(theta_max)/wavelength =    0.5001                      

PLAT_030  Alert A Refined Extinction parameter within range ....       0.50 Sigma


 Alert Level C:



DENSD_01  Alert C The ratio of the submitted crystal density and that           
          calculated from the formula is outside the range 0.99 <> 1.01         
          Crystal density given    =      1.600                                 
          Calculated crystal density =      1.580                               

REFNR_01  Alert C Ratio of reflections to parameters is < 10 for a              
          centrosymmetric structure                                             
          sine(theta)/lambda                0.5001                              
          Proportion of unique data used    1.0000                              
          Ratio reflections to parameters   9.1938                              

PLAT_320  Alert C Check Hybridisation of  C(8)   in main residue          ?

PLAT_320  Alert C Check Hybridisation of  C(16)  in main residue          ?

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #      3
                   CU1 -CU1 -N1  -C2   -128.70  1.00   3.667   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #      6
                   CU1 -CU1 -N1  -C3    105.70  1.10   3.667   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #      9
                   CU1 -CU1 -N1  -C4    -10.00  1.30   3.667   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     14
                   N6  -CU1 -N7  -C7    -30.00  2.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     19
                   N7  -CU1 -N6  -C7     31.00  2.00   1.555   1.555   1.555   3.667

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     22
                   N7  -CU1 -N6  -C5   -149.70  1.90   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     29
                   CU2 -CU2 -N9  -C11  -118.90  1.30   3.666   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     32
                   CU2 -CU2 -N9  -C10   116.10  1.20   3.666   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     35
                   CU2 -CU2 -N9  -C12    -0.40  1.50   3.666   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     42
                   N17 -CU2 -N14 -C15   -21.00  2.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     45
                   N17 -CU2 -N14 -C13   160.00  2.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     52
                   N14 -CU2 -N17 -C15    18.00  2.00   1.555   1.555   1.555   3.666

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and _chemical_formula_moiety. This is           
          usually due to the moiety formula being in the wrong format.          
          Atom count from _chemical_formula_sum:   C12 H20 Cl1 Cu2 N6 O4        
          Atom count from _chemical_formula_moiety:C12 H26 Cl1 Cu2 N6 O4        


 2 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 16 Alert Level C = Please check