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[Contents scheme]

Acta Cryst. (2013). E69, m204
[ doi:10.1107/S1600536813006004 ]

[2-(2,2':4',2''-Terpyridin-6'-yl-[kappa]2N1,N1')benzoato-[kappa]O]manganese(II) trihydrate

X. Liu


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B DIFMN02_ALERT_2_B The minimum difference density is < -0.1*ZMAX*1.00 _refine_diff_density_min given = -2.696 Test value = -2.500 PLAT098_ALERT_2_B Large Reported Min. (Negative) Residual Density -2.70 eA-3 PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0523 Ang PLAT420_ALERT_2_B D-H Without Acceptor O2W - H3W ... ? PLAT420_ALERT_2_B D-H Without Acceptor O3W - H5W ... ? PLAT420_ALERT_2_B D-H Without Acceptor O3W - H6W ... ? PLAT482_ALERT_4_B Small D-H..A Angle Rep for O3W .. O4 .. 89.00 Deg. PLAT728_ALERT_1_B D-H..A Calc 120.00, Rep 123(8) Dev... 3.00 Deg. O1W -H2W -O2 1.555 1.555 2.766 # 165 PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 11 PLAT972_ALERT_2_B Large Calcd. Non-Metal Negative Residual Density -2.53 eA-3
Alert level C DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.271 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.975 PLAT084_ALERT_2_C High wR2 Value ................................. 0.27 PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C20 PLAT245_ALERT_2_C U(iso) H3W Smaller than U(eq) O2W by ... 0.025 AngSq PLAT245_ALERT_2_C U(iso) H4W Smaller than U(eq) O2W by ... 0.025 AngSq PLAT415_ALERT_2_C Short Inter D-H..H-X H6W .. H44 .. 2.12 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H5W .. O4 .. 2.65 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 52 A   3 PLAT722_ALERT_1_C Angle Calc 122.00, Rep 120.50 Dev... 1.50 Deg. C23 -C24 -H24 1.555 1.555 1.555 # 72 PLAT728_ALERT_1_C D-H..A Calc 157.00, Rep 159(9) Dev... 2.00 Deg. O2W -H4W -N3 1.555 1.555 1.555 # 165 PLAT752_ALERT_4_C Angle Calc 115.00, Rep 114.5(16) ...... Senseless su H2W -O1W -H1W 1.555 1.555 1.555 # 164 PLAT752_ALERT_4_C Angle Calc 114.00, Rep 115(3) ...... Senseless su H3W -O2W -H4W 1.555 1.555 1.555 # 165 PLAT758_ALERT_4_C D-H..A Calc 157.00, Rep 159(9) ...... Senseless su O2W -H4W -N3 1.555 1.555 1.555 # 165 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 12.850 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.010 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 161 PLAT927_ALERT_1_C Reported and Calculated wR2 Differ by ......... -0.0020 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Mn1 1.09 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 9 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.14 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 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 9
0 ALERT level A = Most likely a serious problem - resolve or explain 10 ALERT level B = A potentially serious problem, consider carefully 21 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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