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Acta Cryst. (2013). E69, m400-m401  [ doi:10.1107/S1600536813016334 ]

Poly[dimethylammonium [([mu]2-benzene-1,2-dicarboxylato-[kappa]2O1:O3)[[mu]2-3-(pyridin-4-yl)-1H-pyrazol-1-ido-[kappa]2N1:N3]cuprate(II)]]

L. Na


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Alert level A CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 417.91 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 16.00 192.18 H 1.01 10.00 10.08 Cu 63.55 1.00 63.55 N 14.01 3.00 42.02 O 16.00 4.00 64.00 Calculated formula weight 371.82
Author Response: The data was treated with SQUEEZE to remove the cation. The unit cell characteristics reflect the composition of the entire asymmetric unit and hence, the apparent discrepancy.

Alert level B PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 3
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? Check PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu2 -- O3 .. 5.9 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 7.113 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 5 PLAT975_ALERT_2_C Positive Residual Density at 0.96A from N3 . 0.51 eA-3
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:C18 H18 Cu1 N4 O4 Atom count from the _atom_site data: C16 H10 Cu1 N3 O4 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C18 H18 Cu N4 O4 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 36.00 32.00 4.00 H 36.00 20.00 16.00 Cu 2.00 2.00 0.00 N 8.00 6.00 2.00 O 8.00 8.00 0.00 PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Check PLAT044_ALERT_1_G Calculated and Reported Dx Differ .............. ? Check PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.03000 Deg. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 249 A   3 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1 (II) 2.15 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu2 (II) 2.35 PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! Info PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 56 % PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... ! Check
1 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 16 ALERT level G = General information/check it is not something unexpected 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 5 ALERT type 5 Informative message, check

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