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

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

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

Online 23 December 2011


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checkCIF/PLATON results

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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
Author Response: : Explained in the Abstract & Comment.
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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