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[Contents scheme]

Acta Cryst. (2012). E68, m1208-m1209
[ doi:10.1107/S1600536812036033 ]

Tetra-[mu]3-hydroxido-tetrakis[tricarbonylrhenium(I)] pyridine tetrasolvate

M. Schutte, A. Brink, H. G. Visser and A. Roodt


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on Re4 3.69 eA-3
Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -6.094 Test value = -5.625 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 6.995 Test value = 5.625 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 6.99 eA-3 PLAT098_ALERT_2_C Large Reported Min. (Negative) Residual Density -6.09 eA-3 PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) ....... ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.6 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.6 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0171 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 8 PLAT976_ALERT_2_C Negative Residual Density at 1.07A from O4 . -1.22 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 8 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 118.67 PLAT153_ALERT_1_G The su's on the Cell Axes are Equal .......... 0.00500 Ang. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 273 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 273 K PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 8 PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ... 10
1 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 14 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 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 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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