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Acta Cryst. (2010). E66, m22  [ doi:10.1107/S1600536809051903 ]

An orthorhombic polymorph of 1-[(ferrocenyl)(hydroxy)methyl]-1,2-dicarba-closo-dodecaborane

H. Chen, J. Miao, P. Zhu, D. Wang and Y. Nie

Online 9 December 2009


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT312_ALERT_2_A Strange C-O-H Geometry (C-O .LT. 1.25 Ang) ..... O1'
Author Response: The oxygen atom is disordered over two sites with occupancy of 0.8 and 0.2 respectively.
PLAT415_ALERT_2_A Short Inter D-H..H-X       H2A    ..  H3'     ..       1.82 Ang. 
Author Response: The oxygen atom is disordered over two sites with occupancy of 0.60 and 0.40 respectively.

PLAT415_ALERT_2_A Short Inter D-H..H-X       H12    ..  H4'     ..       1.63 Ang. 
Author Response: The oxygen atom is disordered over two sites with occupancy of 0.60 and 0.40 respectively.

PLAT415_ALERT_2_A Short Inter D-H..H-X       H23    ..  H1'     ..       1.70 Ang. 
Author Response: The oxygen atom is disordered over two sites with occupancy of 0.60 and 0.40 respectively.


Alert level B PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 18 PLAT414_ALERT_2_B Short Intra D-H..H-X H2 .. H12 .. 1.80 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H2A .. H3 .. 1.97 Ang.
Author Response: The oxygen atom is disordered over two sites with occupancy of 0.60 and 0.40 respectively.

PLAT415_ALERT_2_B Short Inter D-H..H-X       H41    ..  H2'     ..       2.04 Ang. 
Author Response: The oxygen atom is disordered over two sites with occupancy of 0.60 and 0.40 respectively.


Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. block CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 47 Perc. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.51 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for B7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe4 PLAT367_ALERT_2_C Long? C(sp?)-C(sp?) Bond C1 - C2 ... 1.63 Ang. PLAT367_ALERT_2_C Long? C(sp?)-C(sp?) Bond C14 - C15 ... 1.70 Ang. PLAT367_ALERT_2_C Long? C(sp?)-C(sp?) Bond C27 - C28 ... 1.69 Ang. PLAT367_ALERT_2_C Long? C(sp?)-C(sp?) Bond C40 - C41 ... 1.66 Ang. PLAT414_ALERT_2_C Short Intra D-H..H-X H1 .. H2A .. 1.96 Ang. PLAT414_ALERT_2_C Short Intra D-H..H-X H13 .. H2' .. 1.90 Ang. PLAT414_ALERT_2_C Short Intra D-H..H-X H4 .. H41 .. 1.97 Ang. PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT234_ALERT_4_C Large Hirshfeld Difference B1 -- B7 .. 0.15 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference B2 -- B7 .. 0.15 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference B7 -- B8 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C17 -- C18 .. 0.17 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 25.02 From the CIF: _reflns_number_total 12025 Count of symmetry unique reflns 6398 Completeness (_total/calc) 187.95% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 5627 Fraction of Friedel pairs measured 0.879 Are heavy atom types Z>Si present yes PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 4.00 Perc. PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C1 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C2 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C14 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C15 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C27 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C28 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C40 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C41 PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by . 0.55 PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack ! PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1379 C12 -FE1 -C5 -C6 143.00 5.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1387 C12 -FE1 -C5 -C4 27.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1401 C13 -FE1 -C6 -C7 -176.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1409 C13 -FE1 -C6 -C5 62.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1421 C9 -FE1 -C7 -C6 70.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1428 C9 -FE1 -C7 -C8 -172.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1462 C7 -FE1 -C9 -C13 121.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1470 C7 -FE1 -C9 -C10 1.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1518 C5 -FE1 -C12 -C13 51.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1526 C5 -FE1 -C12 -C11 169.00 5.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1539 C6 -FE1 -C13 -C12 133.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1547 C6 -FE1 -C13 -C9 11.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1775 C23 -FE2 -C19 -C20 -172.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1783 C23 -FE2 -C19 -C18 -50.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1851 C19 -FE2 -C23 -C24 -148.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1859 C19 -FE2 -C23 -C22 -29.00 4.00 1.555 1.555 1.555 1.555 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 1 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 39.10 Deg. C3 -O1 -H3'B 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 43.40 Deg. C29 -O3 -H29' 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 38.60 Deg. C42 -O4 -H42' 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 35.70 Deg. O1' -C3 -H3B 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 25.20 Deg. O1 -C3 -H3'B 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 38.10 Deg. O2' -C16 -H16A 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 29.00 Deg. O2 -C16 -H16' 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 35.10 Deg. O3' -C29 -H29A 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 28.20 Deg. O3 -C29 -H29' 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 28.50 Deg. O4' -C42 -H42 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 22.00 Deg. O4 -C42 -H42' 1.555 1.555 1.555 PLAT792_ALERT_1_G The Model has Chirality at C3 (Verify) .... R PLAT792_ALERT_1_G The Model has Chirality at C42 (Verify) .... R
4 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 42 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 32 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 34 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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