trans-Di­aqua­bis­(iso­quinoline-1-carboxyl­ato-κ²N,O)­iron(II) dihydrate

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].

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

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Computing details

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

Crystal data

[Fe(C10H6NO2)2(H2O)2]·2H2O	F(000) = 488.0
Mr = 472.23	Dx = 1.587 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.7107 Å
Hall symbol: -P 2yn	Cell parameters from 24 reflections
a = 12.377 (3) Å	θ = 12.5–14.5°
b = 5.293 (3) Å	µ = 0.82 mm^−1
c = 15.230 (2) Å	T = 296 K
β = 98.02 (1)°	Plate, red
V = 988.0 (6) Å^3	0.30 × 0.10 × 0.10 mm
Z = 2

Data collection

Rigaku AFC5R diffractometer	θmax = 27.5°
ω–2θ scans	h = 0→16
2623 measured reflections	k = 0→6
2264 independent reflections	l = −19→19
1509 reflections with I > 2.0σ(I)	3 standard reflections every 150 reflections
Rint = 0.025	intensity decay: 0.8%

Refinement

Refinement on F^2	H-atom parameters not refined
R[F^2 > 2σ(F^2)] = 0.038	w = 1/[σ^2(Fo^2) + (0.0533P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.111	(Δ/σ)max < 0.001
S = 1.01	Δρmax = 0.35 e Å^−3
2264 reflections	Δρmin = −0.32 e Å^−3
142 parameters

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.5000	0.5000	0.5000	0.0255 (2)
O1	0.3892 (1)	0.7795 (3)	0.4491 (1)	0.0315 (4)
O1W	0.5564 (2)	0.7432 (4)	0.6127 (1)	0.0362 (4)
O2	0.2151 (2)	0.8905 (4)	0.4308 (1)	0.0449 (5)
O2W	0.6982 (2)	0.5246 (4)	0.7535 (1)	0.0533 (6)
N1	0.3564 (2)	0.4156 (4)	0.5597 (1)	0.0266 (4)
C1	0.2726 (2)	0.5714 (5)	0.5385 (2)	0.0245 (5)
C2	0.1751 (2)	0.5536 (4)	0.5779 (2)	0.0248 (5)
C3	0.0865 (2)	0.7257 (5)	0.5627 (2)	0.0343 (6)
C4	−0.0022 (2)	0.6968 (6)	0.6061 (2)	0.0400 (7)
C5	−0.0088 (2)	0.4941 (6)	0.6653 (2)	0.0401 (6)
C6	0.0741 (2)	0.3262 (6)	0.6814 (2)	0.0371 (6)
C7	0.1681 (2)	0.3525 (5)	0.6386 (2)	0.0285 (5)
C8	0.2578 (2)	0.1885 (5)	0.6571 (2)	0.0336 (6)
C9	0.3491 (2)	0.2259 (5)	0.6184 (2)	0.0326 (6)
C10	0.2921 (2)	0.7643 (5)	0.4671 (2)	0.0277 (5)
H1A	0.5783	0.8784	0.5995	0.0435*
H1B	0.5986	0.6793	0.6518	0.0435*
H2A	0.7082	0.3794	0.7438	0.0640*
H2B	0.6966	0.5481	0.8050	0.0640*
H3	0.0888	0.8586	0.5231	0.0412*
H4	−0.0592	0.8125	0.5964	0.0480*
H5	−0.0703	0.4759	0.6935	0.0481*
H6	0.0693	0.1931	0.7205	0.0445*
H8	0.2547	0.0539	0.6959	0.0403*
H9	0.4083	0.1182	0.6327	0.0391*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0215 (2)	0.0236 (3)	0.0317 (3)	0.0034 (2)	0.0053 (2)	0.0026 (3)
O1	0.0270 (9)	0.0260 (10)	0.043 (1)	0.0051 (8)	0.0092 (8)	0.0111 (9)
O1W	0.040 (1)	0.0289 (10)	0.038 (1)	−0.0025 (9)	0.0019 (8)	0.0012 (9)
O2	0.032 (1)	0.054 (1)	0.050 (1)	0.016 (1)	0.0091 (9)	0.024 (1)
O2W	0.077 (2)	0.042 (1)	0.040 (1)	0.005 (1)	0.005 (1)	−0.001 (1)
N1	0.026 (1)	0.025 (1)	0.029 (1)	0.0031 (9)	0.0026 (8)	0.0031 (9)
C1	0.026 (1)	0.020 (1)	0.026 (1)	0.0014 (9)	0.0015 (9)	−0.0004 (9)
C2	0.023 (1)	0.023 (1)	0.028 (1)	−0.0013 (9)	0.0035 (9)	−0.0045 (9)
C3	0.032 (1)	0.030 (1)	0.041 (1)	0.007 (1)	0.007 (1)	0.004 (1)
C4	0.028 (1)	0.042 (2)	0.052 (2)	0.008 (1)	0.011 (1)	−0.002 (1)
C5	0.032 (1)	0.046 (2)	0.046 (1)	−0.007 (1)	0.017 (1)	−0.006 (2)
C6	0.040 (2)	0.035 (2)	0.039 (1)	−0.008 (1)	0.011 (1)	0.000 (1)
C7	0.032 (1)	0.026 (1)	0.027 (1)	−0.004 (1)	0.0049 (10)	−0.002 (1)
C8	0.039 (1)	0.027 (1)	0.035 (1)	0.001 (1)	0.007 (1)	0.009 (1)
C9	0.033 (1)	0.027 (1)	0.037 (1)	0.006 (1)	0.003 (1)	0.008 (1)
C10	0.028 (1)	0.024 (1)	0.031 (1)	0.002 (1)	0.0037 (10)	0.002 (1)

Geometric parameters (Å, º)

FE1—O1	2.091 (2)	C1—C10	1.535 (4)
FE1—O1^i	2.091 (2)	C2—C3	1.420 (4)
FE1—O1W	2.180 (2)	C2—C7	1.420 (4)
FE1—O1W^i	2.180 (2)	C3—C4	1.367 (4)
FE1—N1	2.153 (2)	C3—H3	0.93
FE1—N1^i	2.153 (2)	C4—C5	1.411 (4)
O1—C10	1.272 (3)	C4—H4	0.93
O1W—H1A	0.80	C5—C6	1.353 (4)
O1W—H1B	0.81	C5—H5	0.93
O2—C10	1.230 (3)	C6—C7	1.418 (4)
O2W—H2A	0.80	C6—H6	0.93
O2W—H2B	0.80	C7—C8	1.406 (4)
N1—C1	1.329 (3)	C8—C9	1.360 (4)
N1—C9	1.355 (4)	C8—H8	0.93
C1—C2	1.424 (4)	C9—H9	0.93
O1···O1W^ii	2.810 (3)	O2W···O2W^viii	2.949 (2)
O1···C9^iii	3.582 (3)	O2W···C10^ix	3.482 (3)
O1W···C10^ii	3.524 (3)	C2···C4^vi	3.538 (4)
O1W···O2^ii	3.566 (3)	C3···C8^iii	3.422 (4)
O2···O2W^iv	2.717 (3)	C3···C4^vi	3.457 (4)
O2···C4^v	3.408 (4)	C3···C3^vi	3.577 (5)
O2···C5^vi	3.430 (4)	C6···C8^x	3.555 (4)
O2···C9^iii	3.570 (3)	C7···C8^x	3.591 (4)
O2W···O2W^vii	2.949 (2)	C9···C10^xi	3.366 (4)
O1—FE1—O1^i	180.0000 (1)	C1—C2—C7	117.2 (2)
O1—FE1—O1W	89.74 (7)	C3—C2—C7	118.1 (2)
O1—FE1—O1W^i	90.26 (7)	C2—C3—C4	120.3 (3)
O1—FE1—N1	76.47 (8)	C2—C3—H3	119.9
O1—FE1—N1^i	103.53 (8)	C4—C3—H3	119.9
O1^i—FE1—O1W	90.26 (7)	C3—C4—C5	121.1 (3)
O1^i—FE1—O1W^i	89.74 (7)	C3—C4—H4	119.5
O1^i—FE1—N1	103.53 (8)	C5—C4—H4	119.5
O1^i—FE1—N1^i	76.47 (8)	C4—C5—C6	120.3 (3)
O1W—FE1—O1W^i	180.0	C4—C5—H5	119.8
O1W—FE1—N1	89.00 (8)	C6—C5—H5	119.8
O1W—FE1—N1^i	91.00 (8)	C5—C6—C7	120.2 (3)
O1W^i—FE1—N1	91.00 (8)	C5—C6—H6	119.9
O1W^i—FE1—N1^i	89.00 (8)	C7—C6—H6	119.9
N1—FE1—N1^i	180.0000 (1)	C2—C7—C6	120.1 (2)
FE1—O1—C10	117.8 (2)	C2—C7—C8	118.3 (2)
FE1—O1W—H1A	114.4	C6—C7—C8	121.6 (2)
FE1—O1W—H1B	115.8	C7—C8—C9	120.3 (2)
H1A—O1W—H1B	110.6	C7—C8—H8	119.9
H2A—O2W—H2B	111.0	C9—C8—H8	119.9
FE1—N1—C1	115.5 (2)	N1—C9—C8	122.0 (2)
FE1—N1—C9	124.6 (2)	N1—C9—H9	119.0
C1—N1—C9	119.9 (2)	C8—C9—H9	119.0
N1—C1—C2	122.3 (2)	O1—C10—O2	124.5 (2)
N1—C1—C10	113.0 (2)	O1—C10—C1	116.2 (2)
C2—C1—C10	124.7 (2)	O2—C10—C1	119.4 (2)
C1—C2—C3	124.7 (2)
FE1—O1—C10—O2	−168.1 (2)	N1—FE1—O1—C10	−6.1 (2)
FE1—O1—C10—C1	11.3 (3)	N1—FE1—O1^i—C10^i	−173.9 (2)
FE1—O1^i—C10^i—O2^i	168.1 (2)	N1—C1—C2—C3	175.1 (2)
FE1—O1^i—C10^i—C1^i	−11.3 (3)	N1—C1—C2—C7	−3.0 (3)
FE1—N1—C1—C2	−174.8 (2)	N1—C9—C8—C7	−1.7 (4)
FE1—N1—C1—C10	6.3 (3)	C1—N1—C9—C8	0.0 (4)
FE1—N1—C9—C8	177.0 (2)	C1—C2—C3—C4	−177.8 (2)
FE1—N1^i—C1^i—C2^i	174.8 (2)	C1—C2—C7—C6	179.0 (2)
FE1—N1^i—C1^i—C10^i	−6.3 (3)	C1—C2—C7—C8	1.2 (3)
FE1—N1^i—C9^i—C8^i	−177.0 (2)	C2—C1—N1—C9	2.5 (4)
O1—FE1—N1—C1	−0.9 (2)	C2—C3—C4—C5	−1.2 (4)
O1—FE1—N1—C9	−178.0 (2)	C2—C7—C6—C5	−0.8 (4)
O1—FE1—N1^i—C1^i	−179.1 (2)	C2—C7—C8—C9	1.0 (4)
O1—FE1—N1^i—C9^i	−2.0 (2)	C3—C2—C1—C10	−6.1 (4)
O1—C10—C1—N1	−11.6 (3)	C3—C2—C7—C6	0.7 (4)
O1—C10—C1—C2	169.5 (2)	C3—C2—C7—C8	−177.1 (2)
O1W—FE1—O1—C10	−95.1 (2)	C3—C4—C5—C6	1.1 (4)
O1W—FE1—O1^i—C10^i	−84.9 (2)	C4—C3—C2—C7	0.3 (4)
O1W—FE1—N1—C1	89.1 (2)	C4—C5—C6—C7	−0.1 (4)
O1W—FE1—N1—C9	−88.0 (2)	C5—C6—C7—C8	176.9 (3)
O1W—FE1—N1^i—C1^i	90.9 (2)	C6—C7—C8—C9	−176.7 (3)
O1W—FE1—N1^i—C9^i	−92.0 (2)	C7—C2—C1—C10	175.7 (2)
O2—C10—C1—N1	167.8 (2)	C9—N1—C1—C10	−176.4 (2)
O2—C10—C1—C2	−11.0 (4)	C9—N1—C1—C10	−176.4 (2)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1; (iii) x, y+1, z; (iv) x−1/2, −y+3/2, z−1/2; (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, y−1/2, −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, y−1, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1A···O1^ii	0.80	2.02	2.810 (3)	170
O1W—H1B···O2W	0.81	2.01	2.822 (3)	177
O2W—H2A···O2W^viii	0.80	2.20	2.949 (3)	156
O2W—H2B···O2^ix	0.80	1.93	2.717 (3)	171

Symmetry codes: (ii) −x+1, −y+2, −z+1; (viii) −x+3/2, y−1/2, −z+3/2; (ix) x+1/2, −y+3/2, z+1/2.