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Acta Cryst. (2012). E68, m73  [ doi:10.1107/S1600536811053608 ]

Tripotassium (bis{[bis(carboxylatomethyl)amino]methyl}phosphinato)cuprate(II) dihydrate

L. Liu, R. Zhang, P. Fan, Z. Yu and X. Zhang

Online 21 December 2011


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Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cu1 -- O3 .. 13.8 su PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ... 1 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 -- O1 .. 9.9 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 -- N1 .. 7.8 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3 PLAT733_ALERT_1_C Torsion Calc 51.0(3), Rep 50.96(7) ...... 4.29 su-Ra K2 -O6 -K1 -O6 3.656 1.555 1.555 2.665 38 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 2
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C10 H16 Cu1 K3 N2 O12 P1 Atom count from _chemical_formula_moiety:C10 H16 Cu1 K6 N2 O12 P1 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 25.03 From the CIF: _reflns_number_total 1686 Count of symmetry unique reflns 1002 Completeness (_total/calc) 168.26% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 684 Fraction of Friedel pairs measured 0.683 Are heavy atom types Z>Si present yes PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT158_ALERT_4_G The Input Unitcell is NOT Standard/Reduced ..... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 273 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 273 K PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 O1 -CU1 -N1 -C1 79.00 1.30 2.655 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 O1 -CU1 -N1 -C3 -38.00 1.30 2.655 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11 O1 -CU1 -N1 -C5 -164.50 1.20 2.655 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 18 N1 -CU1 -O1 -C2 113.90 1.20 2.655 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 23 N1 -CU1 -O1 -K2 -111.00 1.20 2.655 1.555 1.555 1.554 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 30 O3 -CU1 -O3 -C4 -66.40 0.20 2.655 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 35 O3 -CU1 -O3 -K2 152.06 0.16 2.655 1.555 1.555 3.646 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 117 N1 -C3 -C4 -K2 10.00 2.00 1.555 1.555 1.555 3.646 PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.34 Ratio PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1 (II) 2.20 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 83 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 20 ALERT level G = General information/check it is not something unexpected 5 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 5 ALERT type 3 Indicator that the structure quality may be low 11 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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