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Acta Cryst. (2004). E60, m180-m182  [ doi:10.1107/S1600536804000534 ]

A neutral macrocyclic binuclear copper(II) complex of the deprotonated form of the ligand N,N'-bis(pyridin-2-ylmethyl)pyrazine-2,3-dicarboxamide

D. S. Cati and H. Stoeckli-Evans

Online 17 January 2004

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93
Author Response: ...With the Stoe Image Plate diffraction System Mark I it is only possible to access a maximum of ca. 93% of the Ewald sphere in the triclinic system, if maximum atomic resolution, 0.81 \%A, is to be obtained. Here Theta max. was 25.90\%. 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W
Author Response: ...It was not possible to locate the water H-atoms with precision. When included and refined the O-H distances and thermal parameters exploded. 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W
Author Response: ...It was not possible to locate the water H-atoms with precision. When included and refined the O-H distances and thermal parameters exploded. 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W
Author Response: ...It was not possible to locate the water H-atoms with precision. When included and refined the O-H distances and thermal parameters exploded. 
PLAT430_ALERT_2_A Short Inter D...A Contact  O3W    ..  O5W      =       2.27 Ang.
Author Response: ...This involves a region of diffuse electron density which was equated to a disordered water molecule of crystallization (OW4/OW5). It could have been squeezed out but was finally included and refined but does give rise to this short inter molecular contact. 

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O5W      =       2.72 Ang.
Author Response: ...This involves a region of diffuse electron density which was equated to a disordered water molecule of crystallization (OW4/OW5). It could have been squeezed out but was finally included and refined but does give rise to this short inter molecular contact. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O3W      =       2.78 Ang.
Author Response: ...This involves a region of diffuse electron density which was equated to a disordered water molecule of crystallization (OW4/OW5). It could have been squeezed out but was finally included and refined but does give rise to this short inter molecular contact. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O4W      =       2.68 Ang.
Author Response: ...This involves a region of diffuse electron density which was equated to a disordered water molecule of crystallization (OW4/OW5). It could have been squeezed out but was finally included and refined but does give rise to this short inter molecular contact. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O2W      =       2.83 Ang.
Author Response: ...This involves a region of diffuse electron density which was equated to a disordered water molecule of crystallization (OW4/OW5). It could have been squeezed out but was finally included and refined but does give rise to this short inter molecular contact. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O3W    ..  O4W      =       2.74 Ang.
Author Response: ...This involves a region of diffuse electron density which was equated to a disordered water molecule of crystallization (OW4/OW5). It could have been squeezed out but was finally included and refined but does give rise to this short inter molecular contact. 

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 =      22.59
            Cell volume su given      =      19.00
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    1
           From the CIF: _chemical_formula_weight           963.91
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   36.00  432.40
           H         1.01   28.00   28.22
           Cu       63.55    2.00  127.09
           N        14.01   12.00  168.08
           O        16.00   12.00  191.99
           Calculated formula weight              947.78
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.90
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               3577
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3857
           Completeness (_total/calc)             92.74%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     963.91       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT213_ALERT_2_C Atom O1      has ADP max/min Ratio .............       3.20 prolat
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.01       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      20.00 Perc. 
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       >O4W     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O5W     
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C2     -   C12      =       1.53 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  O1     ..  O3W      =       2.88 Ang.
Author Response: ...This involves a region of diffuse electron density which was equated to a disordered water molecule of crystallization (OW4/OW5). It could have been squeezed out but was finally included and refined but does give rise to this short inter molecular contact. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O1W    ..  O2W      =       2.85 Ang.
Author Response: ...This involves a region of diffuse electron density which was equated to a disordered water molecule of crystallization (OW4/OW5). It could have been squeezed out but was finally included and refined but does give rise to this short inter molecular contact. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  O5W      =       2.85 Ang.
Author Response: ...This involves a region of diffuse electron density which was equated to a disordered water molecule of crystallization (OW4/OW5). It could have been squeezed out but was finally included and refined but does give rise to this short inter molecular contact. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O2W    ..  O2W      =       2.88 Ang.
Author Response: ...This involves a region of diffuse electron density which was equated to a disordered water molecule of crystallization (OW4/OW5). It could have been squeezed out but was finally included and refined but does give rise to this short inter molecular contact. 

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C36 H44 Cu2 N12 O12
            Atom count from the _atom_site data:  C36 H28 Cu2 N12 O12
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    1
           From the CIF: _chemical_formula_sum  C36 H44 Cu2 N12 O12
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         36.00     36.00    0.00
           H         44.00     28.00   16.00
           Cu         2.00      2.00    0.00
           N         12.00     12.00    0.00
           O         12.00     12.00    0.00


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

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

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