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Acta Cryst. (2013). E69, m343
[ doi:10.1107/S1600536813014311 ]

Aquacarbonyl(ferrocenyldithiophosphonato-[kappa]2S,S')bis(triphenylphosphane-[kappa]P)ruthenium(II) dichloromethane monosolvate

H. Zhu, Q. Ma, H.-T. Shi, Q. Chen and Q.-F. Zhang


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 5.93
Author Response: The unusual ratio of the maximum and minimum residual density excursions is due to the largest peak of 3.982 e \%A^-3^ in the final difference map being in the vicinity of the ruthenium atom, as the ruthenium atom as a heavy metal is of a relatively large absorption coefficient.

Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 3.982 Test value = 3.300 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 3.98 eA-3 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.4 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.7 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference C6 -- C10 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C8 -- C9 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C9 -- C10 .. 0.16 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C6 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C9 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C10 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of C1S PLAT245_ALERT_2_C U(iso) H1S Smaller than U(eq) O3 by ... 0.012 AngSq PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0082 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 8 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 22
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00100 Deg. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 36
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 18 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 2 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 6 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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