Acta Cryst. (2012). E68, m91  [ doi:10.1107/S160053681105481X ]

catena-Poly[[bis(acetato-O)aquacopper(II)]--5-(pyridin-3-yl)pyrimidine-²N¹:N⁵]

J.-F. Sun, G.-G. Hou and X.-P. Dai

Online 23 December 2011

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.010 Å
• R factor = 0.050
• wR factor = 0.118
• Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found




Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.430
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030

PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.11      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0096 Ang  
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         66 Perc.

Alert level G
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           25.50
           From the CIF: _reflns_number_total               2305
           Count of symmetry unique reflns         1394
           Completeness (_total/calc)            165.35%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       911
           Fraction of Friedel pairs measured     0.654
           Are heavy atom types Z>Si present        yes
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          1      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....      0.430      
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          3     
            N1  -CU1 -N2  -C9    123.50  1.80   2.665   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7     
            N1  -CU1 -N2  -C6    -58.00  2.00   2.665   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          9     
            O3  -CU1 -O1  -C10  -178.30  1.10   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         13     
            O1  -CU1 -O3  -C12     5.40  1.60   1.555   1.555   1.555   1.555  
PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1     (II)          2.11      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   6 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  10 ALERT level G = General information/check it is not something unexpected

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

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