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The title complex, [Fe(C10H6NO2)2(CH4O)2], contains an FeII ion at a center of inversion. The FeII ion has a distorted octahedral coordination geometry, and is coordinated by two bidentate iso­quinoline-3-carboxyl­ate ligands through N and O atoms, and by two methanol O atoms. The two iso­quinoline-3-carboxyl­ate ligands lie in a trans position with respect to one another in the equatorial plane, and the two methanol ligands occupy the axial positions. The complex mol­ecules are linked together by hydrogen bonds between the methanol ligands and the carboxyl­ate groups.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680301972X/cv6229sup1.cif
Contains datablocks General, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680301972X/cv6229Isup2.hkl
Contains datablock I

CCDC reference: 225669

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.039
  • wR factor = 0.141
  • Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: MSC/AFC (Molecular Structure Corporation, 1992); cell refinement: MSC/AFC (Molecular Structure Corporation, 1992); data reduction: TEXSAN Version 1.11 (Molecular Structure Corporation & Rigaku, 2000); program(s) used to solve structure: SIR97 (Altomare et al., 1999) & DIRDIF94 (Beurskens et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN Version 1.11.

(I) top
Crystal data top
C22H20FeN2O6F(000) = 480.0
Mr = 464.25Dx = 1.538 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.7107 Å
Hall symbol: -P 2ybcCell parameters from 25 reflections
a = 10.798 (2) Åθ = 13.2–14.4°
b = 6.281 (1) ŵ = 0.80 mm1
c = 15.045 (2) ÅT = 296 K
β = 100.82 (1)°Plate, dark orange
V = 1002.2 (3) Å30.40 × 0.10 × 0.10 mm
Z = 2
Data collection top
Rigaku AFC5R
diffractometer
Rint = 0.024
ω–2θ scansθmax = 27.5°
Absorption correction: ψ scan
(North, Phillips & Mathews, 1968)
h = 014
Tmin = 0.909, Tmax = 0.923k = 08
2641 measured reflectionsl = 1919
2301 independent reflections3 standard reflections every 150 reflections
1433 reflections with I > 2.0σ(I) intensity decay: 0.5%
Refinement top
Refinement on F2H-atom parameters not refined
R[F2 > 2σ(F2)] = 0.039 w = 1/[σ2(Fo2) + (0.1P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.141(Δ/σ)max < 0.001
S = 0.86Δρmax = 0.37 e Å3
2301 reflectionsΔρmin = 0.36 e Å3
143 parameters
Special details top

Refinement. Refinement using reflections with F2 > -10.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe10.00000.00000.00000.0288 (2)
O10.0428 (2)0.2823 (3)0.0556 (2)0.0336 (5)
O1M0.0396 (2)0.1720 (4)0.1186 (2)0.0370 (5)
O20.1961 (2)0.5171 (4)0.0622 (2)0.0434 (6)
N10.2019 (2)0.0160 (4)0.0482 (2)0.0282 (5)
C10.2495 (3)0.2041 (5)0.0225 (2)0.0270 (6)
C20.3744 (3)0.2547 (5)0.0457 (2)0.0297 (6)
C30.4604 (3)0.1093 (5)0.0957 (2)0.0289 (6)
C40.5921 (3)0.1481 (6)0.1193 (2)0.0370 (7)
C50.6687 (3)0.0038 (6)0.1639 (2)0.0419 (8)
C60.6201 (3)0.1995 (6)0.1888 (2)0.0413 (8)
C70.4939 (3)0.2388 (6)0.1676 (2)0.0363 (7)
C80.4114 (3)0.0863 (5)0.1206 (2)0.0283 (6)
C90.2801 (3)0.1214 (5)0.0949 (2)0.0301 (6)
C100.1550 (3)0.3482 (5)0.0364 (2)0.0299 (6)
C110.0515 (4)0.2422 (8)0.1936 (3)0.058 (1)
H1M0.09540.29260.10430.0536*
H20.40300.38530.02850.0357*
H40.62540.27680.10420.0444*
H50.75510.02120.17850.0503*
H60.67420.30140.21960.0495*
H70.46210.36740.18430.0435*
H90.24730.24870.11200.0361*
H11A0.09030.37080.17780.0865*
H11B0.01110.26890.24420.0865*
H11C0.11470.13420.20950.0865*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0199 (3)0.0264 (3)0.0383 (3)0.0036 (3)0.0008 (2)0.0033 (3)
O10.025 (1)0.029 (1)0.044 (1)0.0004 (9)0.0010 (9)0.0073 (10)
O1M0.032 (1)0.035 (1)0.042 (1)0.0032 (10)0.0008 (9)0.002 (1)
O20.032 (1)0.031 (1)0.067 (2)0.0011 (10)0.009 (1)0.015 (1)
N10.022 (1)0.027 (1)0.034 (1)0.004 (1)0.0035 (9)0.002 (1)
C10.023 (1)0.023 (1)0.035 (2)0.000 (1)0.005 (1)0.001 (1)
C20.029 (1)0.026 (1)0.035 (2)0.007 (1)0.008 (1)0.001 (1)
C30.023 (1)0.036 (2)0.027 (1)0.003 (1)0.004 (1)0.003 (1)
C40.024 (2)0.046 (2)0.041 (2)0.007 (1)0.006 (1)0.001 (1)
C50.022 (1)0.061 (2)0.042 (2)0.003 (2)0.002 (1)0.000 (2)
C60.028 (2)0.054 (2)0.039 (2)0.011 (1)0.001 (1)0.009 (2)
C70.034 (2)0.039 (2)0.035 (2)0.002 (1)0.004 (1)0.007 (1)
C80.025 (1)0.032 (1)0.028 (1)0.000 (1)0.006 (1)0.001 (1)
C90.025 (1)0.029 (2)0.036 (2)0.004 (1)0.006 (1)0.002 (1)
C100.029 (2)0.026 (1)0.035 (2)0.001 (1)0.008 (1)0.000 (1)
C110.047 (2)0.073 (3)0.047 (2)0.005 (2)0.008 (2)0.013 (2)
Geometric parameters (Å, º) top
Fe1—O12.050 (2)C3—C81.415 (5)
Fe1—O1M2.196 (2)C4—C51.356 (5)
Fe1—N12.167 (2)C4—H40.930
O1—C101.262 (4)C5—C61.415 (5)
O1M—C111.421 (4)C5—H50.930
O1M—H1M0.966C6—C71.362 (4)
O2—C101.239 (4)C6—H60.930
N1—C11.372 (4)C7—C81.405 (4)
N1—C91.315 (4)C7—H70.930
C1—C21.366 (4)C8—C91.416 (4)
C1—C101.519 (4)C9—H90.930
C2—C31.414 (4)C11—H11A0.960
C2—H20.930C11—H11B0.960
C3—C41.420 (4)C11—H11C0.960
O1···O1i3.423 (4)O2···N1iii3.541 (3)
O1···O1Mi3.554 (3)C1···C5v3.341 (5)
O1M···O2i2.617 (3)C2···C5v3.478 (4)
O1M···C10i3.403 (4)C2···C6v3.556 (5)
O1M···C5ii3.522 (4)C3···C3v3.441 (6)
O2···C9iii3.280 (4)C3···C4v3.566 (4)
O2···C4iv3.336 (4)C4···C7vi3.573 (5)
O2···C11i3.370 (4)
O1—Fe1—O1vii180.0C2—C3—C8117.4 (3)
O1—Fe1—O1M89.97 (9)C4—C3—C8119.3 (3)
O1—Fe1—O1Mvii90.03 (9)C3—C4—C5119.5 (3)
O1—Fe1—N178.86 (9)C3—C4—H4120.2
O1—Fe1—N1vii101.14 (9)C5—C4—H4120.2
O1vii—Fe1—O1M90.03 (9)C4—C5—C6121.3 (3)
O1vii—Fe1—O1Mvii89.97 (9)C4—C5—H5119.3
O1vii—Fe1—N1101.14 (9)C6—C5—H5119.3
O1vii—Fe1—N1vii78.86 (9)C5—C6—C7120.0 (3)
O1M—Fe1—O1Mvii180.0C5—C6—H6120.0
O1M—Fe1—N192.43 (9)C7—C6—H6120.0
O1M—Fe1—N1vii87.57 (9)C6—C7—C8120.4 (3)
O1Mvii—Fe1—N187.57 (9)C6—C7—H7119.8
O1Mvii—Fe1—N1vii92.43 (9)C8—C7—H7119.8
N1—Fe1—N1vii180.0C3—C8—C7119.5 (3)
Fe1—O1—C10118.1 (2)C3—C8—C9117.9 (3)
Fe1—O1M—C11125.9 (2)C7—C8—C9122.6 (3)
Fe1—O1M—H1M114.4N1—C9—C8123.6 (3)
C11—O1M—H1M104.1N1—C9—H9118.2
Fe1—N1—C1110.6 (2)C8—C9—H9118.2
Fe1—N1—C9130.8 (2)O1—C10—O2126.4 (3)
C1—N1—C9118.6 (2)O1—C10—C1116.7 (3)
N1—C1—C2122.2 (3)O2—C10—C1116.9 (3)
N1—C1—C10115.6 (2)O1M—C11—H11A109.5
C2—C1—C10122.2 (3)O1M—C11—H11B109.5
C1—C2—C3120.3 (3)O1M—C11—H11C109.5
C1—C2—H2119.9H11A—C11—H11B109.5
C3—C2—H2119.9H11A—C11—H11C109.5
C2—C3—C4123.3 (3)H11B—C11—H11C109.5
Fe1—O1—C10—O2178.0 (3)N1—C1—C2—H2178.3
Fe1—O1—C10—C13.2 (4)N1—C9—C8—C31.1 (5)
Fe1—O1vii—C10vii—O2vii178.0 (3)N1—C9—C8—C7177.5 (3)
Fe1—O1vii—C10vii—C1vii3.2 (4)C1—N1—C9—C80.1 (5)
Fe1—O1M—C11—H11A79.2C1—N1—C9—H9179.9
Fe1—O1M—C11—H11B160.8C1—C2—C3—C4177.7 (3)
Fe1—O1M—C11—H11C40.8C1—C2—C3—C80.4 (5)
Fe1—O1Mvii—C11vii—H11Avii79.2C2—C1—N1—C91.5 (5)
Fe1—O1Mvii—C11vii—H11Bvii160.8C2—C3—C4—C5177.1 (3)
Fe1—O1Mvii—C11vii—H11Cvii40.8C2—C3—C4—H42.9
Fe1—N1—C1—C2179.0 (2)C2—C3—C8—C7177.8 (3)
Fe1—N1—C1—C103.3 (3)C2—C3—C8—C90.9 (4)
Fe1—N1—C9—C8179.4 (2)C3—C2—C1—C10175.8 (3)
Fe1—N1—C9—H90.6C3—C4—C5—C60.9 (5)
Fe1—N1vii—C1vii—C2vii179.0 (2)C3—C4—C5—H5179.1
Fe1—N1vii—C1vii—C10vii3.3 (3)C3—C8—C7—C60.3 (5)
Fe1—N1vii—C9vii—C8vii179.4 (2)C3—C8—C7—H7179.7
Fe1—N1vii—C9vii—H9vii0.6C3—C8—C9—H9178.9
O1—Fe1—O1M—C1181.5 (3)C4—C3—C2—H22.4
O1—Fe1—O1M—H1M49.7C4—C3—C8—C70.4 (5)
O1—Fe1—O1Mvii—C11vii98.5 (3)C4—C3—C8—C9179.1 (3)
O1—Fe1—O1Mvii—H1Mvii130.3C4—C5—C6—C70.3 (5)
O1—Fe1—N1—C13.7 (2)C4—C5—C6—H6179.7
O1—Fe1—N1—C9175.6 (3)C5—C4—C3—C81.0 (5)
O1—Fe1—N1vii—C1vii176.3 (2)C5—C6—C7—C80.4 (5)
O1—Fe1—N1vii—C9vii4.4 (3)C5—C6—C7—H7179.6
O1—C10—C1—N10.3 (4)C6—C5—C4—H4179.1
O1—C10—C1—C2178.0 (3)C6—C7—C8—C9178.3 (3)
O1M—Fe1—O1—C1088.6 (2)C7—C6—C5—H5179.7
O1M—Fe1—O1vii—C10vii91.4 (2)C7—C8—C9—H92.4
O1M—Fe1—N1—C185.8 (2)C8—C3—C2—H2179.6
O1M—Fe1—N1—C994.9 (3)C8—C3—C4—H4179.0
O1M—Fe1—N1vii—C1vii94.2 (2)C8—C7—C6—H6179.7
O1M—Fe1—N1vii—C9vii85.1 (3)C9—N1—C1—C10176.1 (3)
O2—C10—C1—N1178.5 (3)C9—C8—C7—H71.7
O2—C10—C1—C20.9 (5)C10—C1—C2—H24.2
N1—Fe1—O1—C103.9 (2)H1M—O1M—C11—H11A55.9
N1—Fe1—O1vii—C10vii176.1 (2)H1M—O1M—C11—H11B64.1
N1—Fe1—O1M—C112.7 (3)H1M—O1M—C11—H11C175.9
N1—Fe1—O1M—H1M128.5H4—C4—C5—H50.9
N1—Fe1—O1Mvii—C11vii177.3 (3)H5—C5—C6—H60.3
N1—Fe1—O1Mvii—H1Mvii51.5H6—C6—C7—H70.3
N1—C1—C2—C31.7 (5)H6—C6—C7—H70.3
Symmetry codes: (i) x, y1, z; (ii) x1, y, z; (iii) x, y1, z; (iv) x+1, y1, z; (v) x+1, y, z; (vi) x+1, y1/2, z+1/2; (vii) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1M—H1M···O2i0.971.662.617 (3)170.32
Symmetry code: (i) x, y1, z.
 

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