checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report





Datablock: 01src630




Bond precision:
       = 0.0000 A
Wavelength=0.71073






Cell:
a=23.868(5)
b=8.3390(17)
c=20.378(4)





alpha=90
beta=90
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
4055.9(14)

4055.9(14)




Space group
P n a 21   
Pna2(1)    




Hall group
P 2c -2n   
P 2c -2n   


Moiety formula
C8 Cu N4, Cl O4

?



Sum formula
C8 Cl Cu N4 O4

C8 H12 CL CU N4 O4





Mr
315.12
327.21





Dx,g cm-3
1.548
1.608





Z
12
12





Mu (mm-1)
1.822
1.824





F000
1848.0
1992.0




F000'
1854.30






h,k,lmax
31,10,26
30,10,26




Nref
4787[  9314]
8491        




Tmin,Tmax
0.839,0.880
0.679,0.883




Tmin'
0.657







Correction method= MULTI-SCAN







Data completeness= 1.77/0.91
Theta(max)= 27.500






R(reflections)= 0.0511(  8491)
wR2(reflections)= 0.0937(  8491)





S = 0.920
Npar= 501





The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.

Alert level A
PLAT940_ALERT_3_A F**2 Refinement with I .GT. n * Sigma(I) only ..          ?

Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        Cl1     

Alert level C
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                   12
           From the CIF: _chemical_formula_weight           327.21
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01    8.00   96.09
           H         1.01    0.00    0.00
           Cl       35.45    1.00   35.45
           Cu       63.55    1.00   63.55
           N        14.01    4.00   56.03
           O        16.00    4.00   64.00
           Calculated formula weight              315.11
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cl2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cl3     
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound ..          ?
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     327.21      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C1     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C2     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C3     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C4     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C5     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C6     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C7     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C8     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C9     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C10     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C11     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C12     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C13     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C14     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C15     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C16     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C17     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C18     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C19     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C20     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C21     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C22     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C23     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C24     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         N1     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         N2     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         N3     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         N4     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         N5     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         N6     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         N7     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         N8     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         N9     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        N10     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        N11     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        N12     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        CL1     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        CL2     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        CL3     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        CU1     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        CU2     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        CU3     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O1     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O2     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O3     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O4     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O5     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O6     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O7     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O8     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O9     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        O10     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        O11     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        O12     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C1     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C2     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C3     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C4     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C5     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C6     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C7     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C8     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C9     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C10     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C11     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C12     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C13     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C14     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C15     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C16     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C17     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C18     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C19     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C20     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C21     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C22     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C23     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C24     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         N1     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         N2     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         N3     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         N4     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         N5     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         N6     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         N7     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         N8     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         N9     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        N10     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        N11     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        N12     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        CL1     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        CL2     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        CL3     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        CU1     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        CU2     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        CU3     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O1     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O2     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O3     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O4     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O5     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O6     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O7     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O8     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O9     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        O10     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        O11     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        O12     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C2     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C3     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C4     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C5     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C6     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C7     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C8     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C9     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C10     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C11     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C12     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C13     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C14     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C15     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C16     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C17     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C18     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C19     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C20     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C21     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C22     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C23     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C24     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         N1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         N2     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         N3     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         N4     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         N5     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         N6     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         N7     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         N8     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         N9     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        N10     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        N11     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        N12     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        CL1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        CL2     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        CL3     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        CU1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        CU2     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        CU3     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O2     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O3     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O4     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O5     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O6     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O7     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O8     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O9     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        O10     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        O11     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        O12     
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C8 Cu N4                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C8 Cu N4                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6      
              Cl O4                                                            

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:C8 H12 Cl1 Cu1 N4 O4
            Atom count from the _atom_site data:  C8 Cl1 Cu1 N4 O4
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   12
           From the CIF: _chemical_formula_sum  C8 H12 Cl Cu N4 O4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         96.00     96.00    0.00
           H        144.00      0.00  144.00
           Cl        12.00     12.00    0.00
           Cu        12.00     12.00    0.00
           N         48.00     48.00    0.00
           O         48.00     48.00    0.00
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               8491
           Count of symmetry unique reflns         4787
           Completeness (_total/calc)            177.38%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3704
           Fraction of Friedel pairs measured     0.774
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          7      

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

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
 167 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check



Publication of your CIF in IUCr journals



A basic structural check has been run on your CIF.
These basic checks will be run on all CIFs submitted for publication in
IUCr journals (Acta Crystallographica, Journal of Applied Crystallography,
Journal of Synchrotron Radiation); however, if you intend to submit to Acta
Crystallographica Section C or E, you should make sure that
full publication
checks are run on the final version of your CIF prior to submission.


Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 13/08/2009; check.def file version of 12/08/2009


Datablock 01src630 - ellipsoid plot







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