[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1559-m1560
[ doi:10.1107/S1600536812048039 ]

Hexacarbonyl-2[kappa]3C,3[kappa]3C-di-[mu]3-sulfido-tetrakis(tetrahydrofuran-1[kappa]O)calciumdiiron(II)(Fe-Fe)

M. A. Ogienko, D. Y. Naumov and S. N. Konchenko


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.1 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O1 -- C1 .. 5.3 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O4 -- C4 .. 6.0 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C34 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C34 - C35 ... 1.42 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H34B .. O2 .. 2.62 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H42A .. O6 .. 2.63 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H45B .. O3 .. 2.65 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H15A .. O1 .. 2.67 Ang. PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: CA1 -- FE1 .. 3.58 Ang. PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: CA1 -- FE2 .. 3.67 Ang.
Alert level G 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 26.37 From the CIF: _reflns_number_total 5951 Count of symmetry unique reflns 3350 Completeness (_total/calc) 177.64% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2601 Fraction of Friedel pairs measured 0.776 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- C1 .. 8.1 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- C2 .. 6.9 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- C3 .. 8.0 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe2 -- C4 .. 8.5 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe2 -- C5 .. 5.9 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe2 -- C6 .. 7.4 su PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 11 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 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 0 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster