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The title complex, [Fe(C10H6NO2)2(H2O)2]·2(H2O), has a six-coordinate Fe atom at a center of symmetry, with two bidentate iso­quinoline ligands and two water mol­ecules in a trans configuration. The coordination bond length of the aqua O atom [2.180 (2) Å] in the axial direction is longer than those of the carboxyl­ato O atom and the ring N atom of the bidentate iso­quinoline-1-carboxyl­ate ligand in the equatorial plane [2.091 (2) and 2.153 (2) Å, respectively].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019391/ci6267sup1.cif
Contains datablocks General, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019391/ci6267Isup2.hkl
Contains datablock I

CCDC reference: 225664

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.038
  • wR factor = 0.111
  • Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe1 - N1 = 5.25 su PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C10 = 1.53 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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

trans-Diaquabis(isoquinoline-1-carboxylato-κ2N,O)iron(II) dihydrate top
Crystal data top
[Fe(C10H6NO2)2(H2O)2]·2H2OF(000) = 488.0
Mr = 472.23Dx = 1.587 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.7107 Å
Hall symbol: -P 2ynCell parameters from 24 reflections
a = 12.377 (3) Åθ = 12.5–14.5°
b = 5.293 (3) ŵ = 0.82 mm1
c = 15.230 (2) ÅT = 296 K
β = 98.02 (1)°Plate, red
V = 988.0 (6) Å30.30 × 0.10 × 0.10 mm
Z = 2
Data collection top
Rigaku AFC5R
diffractometer
θmax = 27.5°
ω–2θ scansh = 016
2623 measured reflectionsk = 06
2264 independent reflectionsl = 1919
1509 reflections with I > 2.0σ(I)3 standard reflections every 150 reflections
Rint = 0.025 intensity decay: 0.8%
Refinement top
Refinement on F2H-atom parameters not refined
R[F2 > 2σ(F2)] = 0.038 w = 1/[σ2(Fo2) + (0.0533P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.111(Δ/σ)max < 0.001
S = 1.01Δρmax = 0.35 e Å3
2264 reflectionsΔρmin = 0.32 e Å3
142 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
Fe10.50000.50000.50000.0255 (2)
O10.3892 (1)0.7795 (3)0.4491 (1)0.0315 (4)
O1W0.5564 (2)0.7432 (4)0.6127 (1)0.0362 (4)
O20.2151 (2)0.8905 (4)0.4308 (1)0.0449 (5)
O2W0.6982 (2)0.5246 (4)0.7535 (1)0.0533 (6)
N10.3564 (2)0.4156 (4)0.5597 (1)0.0266 (4)
C10.2726 (2)0.5714 (5)0.5385 (2)0.0245 (5)
C20.1751 (2)0.5536 (4)0.5779 (2)0.0248 (5)
C30.0865 (2)0.7257 (5)0.5627 (2)0.0343 (6)
C40.0022 (2)0.6968 (6)0.6061 (2)0.0400 (7)
C50.0088 (2)0.4941 (6)0.6653 (2)0.0401 (6)
C60.0741 (2)0.3262 (6)0.6814 (2)0.0371 (6)
C70.1681 (2)0.3525 (5)0.6386 (2)0.0285 (5)
C80.2578 (2)0.1885 (5)0.6571 (2)0.0336 (6)
C90.3491 (2)0.2259 (5)0.6184 (2)0.0326 (6)
C100.2921 (2)0.7643 (5)0.4671 (2)0.0277 (5)
H1A0.57830.87840.59950.0435*
H1B0.59860.67930.65180.0435*
H2A0.70820.37940.74380.0640*
H2B0.69660.54810.80500.0640*
H30.08880.85860.52310.0412*
H40.05920.81250.59640.0480*
H50.07030.47590.69350.0481*
H60.06930.19310.72050.0445*
H80.25470.05390.69590.0403*
H90.40830.11820.63270.0391*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0215 (2)0.0236 (3)0.0317 (3)0.0034 (2)0.0053 (2)0.0026 (3)
O10.0270 (9)0.0260 (10)0.043 (1)0.0051 (8)0.0092 (8)0.0111 (9)
O1W0.040 (1)0.0289 (10)0.038 (1)0.0025 (9)0.0019 (8)0.0012 (9)
O20.032 (1)0.054 (1)0.050 (1)0.016 (1)0.0091 (9)0.024 (1)
O2W0.077 (2)0.042 (1)0.040 (1)0.005 (1)0.005 (1)0.001 (1)
N10.026 (1)0.025 (1)0.029 (1)0.0031 (9)0.0026 (8)0.0031 (9)
C10.026 (1)0.020 (1)0.026 (1)0.0014 (9)0.0015 (9)0.0004 (9)
C20.023 (1)0.023 (1)0.028 (1)0.0013 (9)0.0035 (9)0.0045 (9)
C30.032 (1)0.030 (1)0.041 (1)0.007 (1)0.007 (1)0.004 (1)
C40.028 (1)0.042 (2)0.052 (2)0.008 (1)0.011 (1)0.002 (1)
C50.032 (1)0.046 (2)0.046 (1)0.007 (1)0.017 (1)0.006 (2)
C60.040 (2)0.035 (2)0.039 (1)0.008 (1)0.011 (1)0.000 (1)
C70.032 (1)0.026 (1)0.027 (1)0.004 (1)0.0049 (10)0.002 (1)
C80.039 (1)0.027 (1)0.035 (1)0.001 (1)0.007 (1)0.009 (1)
C90.033 (1)0.027 (1)0.037 (1)0.006 (1)0.003 (1)0.008 (1)
C100.028 (1)0.024 (1)0.031 (1)0.002 (1)0.0037 (10)0.002 (1)
Geometric parameters (Å, º) top
FE1—O12.091 (2)C1—C101.535 (4)
FE1—O1i2.091 (2)C2—C31.420 (4)
FE1—O1W2.180 (2)C2—C71.420 (4)
FE1—O1Wi2.180 (2)C3—C41.367 (4)
FE1—N12.153 (2)C3—H30.93
FE1—N1i2.153 (2)C4—C51.411 (4)
O1—C101.272 (3)C4—H40.93
O1W—H1A0.80C5—C61.353 (4)
O1W—H1B0.81C5—H50.93
O2—C101.230 (3)C6—C71.418 (4)
O2W—H2A0.80C6—H60.93
O2W—H2B0.80C7—C81.406 (4)
N1—C11.329 (3)C8—C91.360 (4)
N1—C91.355 (4)C8—H80.93
C1—C21.424 (4)C9—H90.93
O1···O1Wii2.810 (3)O2W···O2Wviii2.949 (2)
O1···C9iii3.582 (3)O2W···C10ix3.482 (3)
O1W···C10ii3.524 (3)C2···C4vi3.538 (4)
O1W···O2ii3.566 (3)C3···C8iii3.422 (4)
O2···O2Wiv2.717 (3)C3···C4vi3.457 (4)
O2···C4v3.408 (4)C3···C3vi3.577 (5)
O2···C5vi3.430 (4)C6···C8x3.555 (4)
O2···C9iii3.570 (3)C7···C8x3.591 (4)
O2W···O2Wvii2.949 (2)C9···C10xi3.366 (4)
O1—FE1—O1i180.0000 (1)C1—C2—C7117.2 (2)
O1—FE1—O1W89.74 (7)C3—C2—C7118.1 (2)
O1—FE1—O1Wi90.26 (7)C2—C3—C4120.3 (3)
O1—FE1—N176.47 (8)C2—C3—H3119.9
O1—FE1—N1i103.53 (8)C4—C3—H3119.9
O1i—FE1—O1W90.26 (7)C3—C4—C5121.1 (3)
O1i—FE1—O1Wi89.74 (7)C3—C4—H4119.5
O1i—FE1—N1103.53 (8)C5—C4—H4119.5
O1i—FE1—N1i76.47 (8)C4—C5—C6120.3 (3)
O1W—FE1—O1Wi180.0C4—C5—H5119.8
O1W—FE1—N189.00 (8)C6—C5—H5119.8
O1W—FE1—N1i91.00 (8)C5—C6—C7120.2 (3)
O1Wi—FE1—N191.00 (8)C5—C6—H6119.9
O1Wi—FE1—N1i89.00 (8)C7—C6—H6119.9
N1—FE1—N1i180.0000 (1)C2—C7—C6120.1 (2)
FE1—O1—C10117.8 (2)C2—C7—C8118.3 (2)
FE1—O1W—H1A114.4C6—C7—C8121.6 (2)
FE1—O1W—H1B115.8C7—C8—C9120.3 (2)
H1A—O1W—H1B110.6C7—C8—H8119.9
H2A—O2W—H2B111.0C9—C8—H8119.9
FE1—N1—C1115.5 (2)N1—C9—C8122.0 (2)
FE1—N1—C9124.6 (2)N1—C9—H9119.0
C1—N1—C9119.9 (2)C8—C9—H9119.0
N1—C1—C2122.3 (2)O1—C10—O2124.5 (2)
N1—C1—C10113.0 (2)O1—C10—C1116.2 (2)
C2—C1—C10124.7 (2)O2—C10—C1119.4 (2)
C1—C2—C3124.7 (2)
FE1—O1—C10—O2168.1 (2)N1—FE1—O1—C106.1 (2)
FE1—O1—C10—C111.3 (3)N1—FE1—O1i—C10i173.9 (2)
FE1—O1i—C10i—O2i168.1 (2)N1—C1—C2—C3175.1 (2)
FE1—O1i—C10i—C1i11.3 (3)N1—C1—C2—C73.0 (3)
FE1—N1—C1—C2174.8 (2)N1—C9—C8—C71.7 (4)
FE1—N1—C1—C106.3 (3)C1—N1—C9—C80.0 (4)
FE1—N1—C9—C8177.0 (2)C1—C2—C3—C4177.8 (2)
FE1—N1i—C1i—C2i174.8 (2)C1—C2—C7—C6179.0 (2)
FE1—N1i—C1i—C10i6.3 (3)C1—C2—C7—C81.2 (3)
FE1—N1i—C9i—C8i177.0 (2)C2—C1—N1—C92.5 (4)
O1—FE1—N1—C10.9 (2)C2—C3—C4—C51.2 (4)
O1—FE1—N1—C9178.0 (2)C2—C7—C6—C50.8 (4)
O1—FE1—N1i—C1i179.1 (2)C2—C7—C8—C91.0 (4)
O1—FE1—N1i—C9i2.0 (2)C3—C2—C1—C106.1 (4)
O1—C10—C1—N111.6 (3)C3—C2—C7—C60.7 (4)
O1—C10—C1—C2169.5 (2)C3—C2—C7—C8177.1 (2)
O1W—FE1—O1—C1095.1 (2)C3—C4—C5—C61.1 (4)
O1W—FE1—O1i—C10i84.9 (2)C4—C3—C2—C70.3 (4)
O1W—FE1—N1—C189.1 (2)C4—C5—C6—C70.1 (4)
O1W—FE1—N1—C988.0 (2)C5—C6—C7—C8176.9 (3)
O1W—FE1—N1i—C1i90.9 (2)C6—C7—C8—C9176.7 (3)
O1W—FE1—N1i—C9i92.0 (2)C7—C2—C1—C10175.7 (2)
O2—C10—C1—N1167.8 (2)C9—N1—C1—C10176.4 (2)
O2—C10—C1—C211.0 (4)C9—N1—C1—C10176.4 (2)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y+2, z+1; (iii) x, y+1, z; (iv) x1/2, y+3/2, z1/2; (v) x, y+2, z+1; (vi) x, y+1, z+1; (vii) x+3/2, y+1/2, z+3/2; (viii) x+3/2, y1/2, z+3/2; (ix) x+1/2, y+3/2, z+1/2; (x) x+1/2, y+1/2, z+3/2; (xi) x, y1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1A···O1ii0.802.022.810 (3)170
O1W—H1B···O2W0.812.012.822 (3)177
O2W—H2A···O2Wviii0.802.202.949 (3)156
O2W—H2B···O2ix0.801.932.717 (3)171
Symmetry codes: (ii) x+1, y+2, z+1; (viii) x+3/2, y1/2, z+3/2; (ix) x+1/2, y+3/2, z+1/2.
 

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