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Acta Cryst. (2013). E69, m227-m228
[ doi:10.1107/S1600536813007514 ]

Bis[1,2-bis(methoxycarbonyl)ethene-1,2-dithiolato-[kappa]2S,S']bis([eta]5-pentamethylcyclopentadienyl)tetra-[mu]3-sulfido-tetrairon(4 Fe-Fe) hexafluoridophosphate

S. Inomata, S. Ito and T. Takase


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 29 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.978 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P2 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0071 Ang PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 84 A   3 PLAT731_ALERT_1_C Bond Calc 2.7505(19), Rep 2.7505(9) ...... 2 su-Ra FE2 -FE3 1.555 1.555 # 11 PLAT731_ALERT_1_C Bond Calc 2.7603(19), Rep 2.7603(9) ...... 2 su-Ra FE5 -FE7 1.555 1.555 # 31 PLAT731_ALERT_1_C Bond Calc 2.7505(19), Rep 2.7505(9) ...... 2 su-Ra FE2 -FE3 1.555 1.555 # 244 PLAT731_ALERT_1_C Bond Calc 2.7603(19), Rep 2.7603(9) ...... 2 su-Ra FE5 -FE7 1.555 1.555 # 248 PLAT734_ALERT_1_C Contact Calc 2.7505(19), Rep 2.7505(9) ...... 2.1 su-Ra FE2 -FE3 1.555 1.555 # 252 PLAT734_ALERT_1_C Contact Calc 2.7603(19), Rep 2.7603(9) ...... 2.1 su-Ra FE5 -FE7 1.555 1.555 # 252 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 12.281 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.372 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 249 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 3 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Fe5 1.11 eA-3 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Fe6 1.09 eA-3 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Fe4 1.08 eA-3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 28.54 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C10 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 51 FE3 -FE1 -C3 -C2 -10.30 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 52 FE3 -FE1 -C3 -C4 106.80 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 53 FE3 -FE1 -C3 -C8 -133.80 1.10 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 54 C3 -FE1 -FE3 -FE2 170.00 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 55 C3 -FE1 -FE3 -S1 55.10 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 56 C3 -FE1 -FE3 -S2 125.60 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 57 C3 -FE1 -FE3 -S3 -133.20 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 58 C3 -FE1 -FE3 -S5 -132.70 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 59 C3 -FE1 -FE3 -S6 -24.30 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 134 FE4 -FE1 -C5 -C1 61.10 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 135 FE4 -FE1 -C5 -C4 -57.70 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 136 FE4 -FE1 -C5 -C10 -176.50 1.10 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 137 C5 -FE1 -FE4 -FE2 146.20 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 138 C5 -FE1 -FE4 -S1 -99.10 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 139 C5 -FE1 -FE4 -S2 -169.60 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 140 C5 -FE1 -FE4 -S4 89.60 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 141 C5 -FE1 -FE4 -S7 86.20 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 142 C5 -FE1 -FE4 -S8 -15.40 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 386 FE4 -FE2 -C12 -C11 -100.40 1.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 387 FE4 -FE2 -C12 -C13 17.30 1.10 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 388 FE4 -FE2 -C12 -C17 137.20 0.80 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 389 C12 -FE2 -FE4 -FE1 -112.80 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 390 C12 -FE2 -FE4 -S1 -158.00 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 391 C12 -FE2 -FE4 -S2 132.40 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 392 C12 -FE2 -FE4 -S4 -55.40 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 393 C12 -FE2 -FE4 -S7 55.70 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 394 C12 -FE2 -FE4 -S8 -59.50 1.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 706 FE7 -FE5 -C36 -C35 -128.70 1.10 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 707 FE7 -FE5 -C36 -C37 -11.50 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 708 FE7 -FE5 -C36 -C41 111.20 1.10 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 709 C36 -FE5 -FE7 -FE6 -151.50 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 710 C36 -FE5 -FE7 -S9 -36.00 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 711 C36 -FE5 -FE7 -S10 -107.40 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 712 C36 -FE5 -FE7 -S11 151.80 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 713 C36 -FE5 -FE7 -S13 151.50 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 714 C36 -FE5 -FE7 -S14 47.90 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 753 FE8 -FE5 -C34 -C33 -89.10 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 754 FE8 -FE5 -C34 -C35 29.70 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 755 FE8 -FE5 -C34 -C39 150.50 1.10 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 756 C34 -FE5 -FE8 -FE6 -119.90 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 757 C34 -FE5 -FE8 -S9 124.10 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 758 C34 -FE5 -FE8 -S10 -165.00 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 759 C34 -FE5 -FE8 -S12 -62.70 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 760 C34 -FE5 -FE8 -S15 -65.80 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 761 C34 -FE5 -FE8 -S16 45.00 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 967 FE7 -FE6 -C44 -C43 -16.80 1.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 968 FE7 -FE6 -C44 -C45 99.90 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 969 FE7 -FE6 -C44 -C49 -140.60 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 970 C44 -FE6 -FE7 -FE5 176.20 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 971 C44 -FE6 -FE7 -S9 132.00 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 972 C44 -FE6 -FE7 -S10 59.90 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 973 C44 -FE6 -FE7 -S11 -127.00 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 974 C44 -FE6 -FE7 -S13 -14.50 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 975 C44 -FE6 -FE7 -S14 -129.30 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1050 FE8 -FE6 -C46 -C45 -66.80 1.80 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1051 FE8 -FE6 -C46 -C47 51.00 1.80 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1052 FE8 -FE6 -C46 -C51 171.50 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1053 C46 -FE6 -FE8 -FE5 153.70 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1054 C46 -FE6 -FE8 -S9 -162.40 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1055 C46 -FE6 -FE8 -S10 -90.80 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1056 C46 -FE6 -FE8 -S12 97.30 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1057 C46 -FE6 -FE8 -S15 -7.20 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1058 C46 -FE6 -FE8 -S16 92.00 1.70 1.555 1.555 1.555 1.555 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 165
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 18 ALERT level C = Check. Ensure it is not caused by an omission or oversight 67 ALERT level G = General information/check it is not something unexpected 6 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 8 ALERT type 3 Indicator that the structure quality may be low 67 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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