Literature DB >> 21201037

catena-Poly[[[diaqua-manganese(II)]-μ(3)-pyridine-2,3-dicarboxyl-ato-κN,O:O:O] dihydrate].

Abstract

In the title coordination polymer, {[Mn(C(7)H(3)NO(4))(H(2)O)(2)]·2H(2)O}(n), the Mn(II) ion is coordinated in a distorted octahedral environment by the O atoms of two water mol-ecules, one N and one O atoms of the chelating pyridine-2,3-dicarboxyl-ate (PDC) dianion, and two axial bridging carboxyl-ate O atoms from two adjacent PDC ligands. The fully deprotonated PDC anion acts a μ(3)-bridging ligand, establishing a chain structure along the a axis. These polymeric chains are connected into a three-dimensional framework via several inter-molecular O-H⋯O hydrogen bonds.

Entities: CellLine Chemical Disease Gene

Year: 2008 PMID： 21201037 PMCID： PMC2959413 DOI： 10.1107/S1600536808029413

Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN： 1600-5368

Related literature

For related literature, see: Aghabozorg et al. (2007 ▶); Baruah et al. (2007 ▶); Drew et al. (1971 ▶); Ghoer & Youssef (1993 ▶); Kang et al. (2006 ▶); Li et al. (2006 ▶); Manteghi et al. (2007 ▶); Patrick et al. (2003 ▶); Sun et al. (2006 ▶); Takusagawa & Koetzle (1978 ▶); Turner & Batten (2007 ▶); Zhang & You (2003 ▶); Zhang et al. (2003 ▶).

Experimental

Crystal data

[Mn(C7H3NO4)(H2O)2]·2H2O M = 292.11 Monoclinic, a = 6.5719 (8) Å b = 7.6703 (9) Å c = 20.566 (3) Å β = 93.3540 (10)° V = 1034.9 (2) Å3 Z = 4 Mo Kα radiation μ = 1.31 mm−1 T = 291 (2) K 0.38 × 0.15 × 0.11 mm

Data collection

Bruker APEXII CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.639, T max = 0.865 6428 measured reflections 1921 independent reflections 1774 reflections with I > 2σ(I) R int = 0.015

Refinement

R[F 2 > 2σ(F 2)] = 0.035 wR(F 2) = 0.095 S = 1.07 1921 reflections 154 parameters 3 restraints H-atom parameters constrained Δρmax = 0.49 e Å−3 Δρmin = −0.74 e Å−3 Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: n class="Gene">APEX2; data reduction: SAINT (Bruker, 2004 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808029413/sg2261sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808029413/sg2261Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Mn(C₇H₃NO₄)(H₂O)₂]·2H₂O	F(000) = 596
M_r = 292.11	D_x = 1.875 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 4039 reflections
a = 6.5719 (8) Å	θ = 2.8–28.1°
b = 7.6703 (9) Å	µ = 1.31 mm⁻¹
c = 20.566 (3) Å	T = 291 K
β = 93.354 (1)°	Block, pink
V = 1034.9 (2) Å³	0.38 × 0.15 × 0.11 mm
Z = 4

Bruker APEXII CCD area-detector diffractometer	1921 independent reflections
Radiation source: fine-focus sealed tube	1774 reflections with I > 2σ(I)
graphite	R_int = 0.015
φ and ω scans	θ_max = 25.5°, θ_min = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −7→7
T_min = 0.640, T_max = 0.865	k = −9→9
6428 measured reflections	l = −23→24

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.095	H-atom parameters constrained
S = 1.07	w = 1/[σ²(F_o²) + (0.042P)² + 2.0761P] where P = (F_o² + 2F_c²)/3
1921 reflections	(Δ/σ)_max = 0.001
154 parameters	Δρ_max = 0.49 e Å⁻³
3 restraints	Δρ_min = −0.74 e Å⁻³

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

	x	y	z	U_iso*/U_eq
Mn1	0.69176 (6)	0.76827 (6)	0.38821 (2)	0.01743 (17)
O1	0.3592 (5)	0.7546 (3)	0.70493 (14)	0.0449 (7)
H1W	0.3455	0.8191	0.6719	0.067*
H2W	0.2695	0.7814	0.7307	0.067*
O2	0.9617 (5)	0.4500 (4)	0.74324 (14)	0.0543 (8)
H3W	0.8800	0.5269	0.7561	0.081*
H4W	0.9878	0.3937	0.7099	0.081*
O3	0.7081 (4)	0.4951 (3)	0.38849 (13)	0.0437 (7)
H5W	0.7244	0.4234	0.4193	0.066*
H6W	0.6950	0.4383	0.3532	0.066*
O4	0.6927 (4)	0.7979 (4)	0.28481 (13)	0.0420 (6)
H7W	0.5997	0.7749	0.2562	0.063*
H8W	0.6803	0.9080	0.2873	0.063*
O5	0.3643 (4)	0.7440 (3)	0.37627 (14)	0.0374 (6)
O6	0.0271 (4)	0.7556 (3)	0.37392 (13)	0.0362 (6)
O7	0.2349 (5)	0.7489 (3)	0.51820 (13)	0.0393 (6)
O8	0.3057 (4)	0.9571 (3)	0.59238 (11)	0.0313 (5)
N1	0.2620 (4)	1.2081 (4)	0.50222 (14)	0.0272 (6)
C1	0.2629 (5)	0.9023 (4)	0.53482 (15)	0.0251 (7)
C2	0.2440 (4)	1.0408 (4)	0.48204 (15)	0.0234 (6)
C3	0.2117 (5)	1.0010 (4)	0.41594 (16)	0.0257 (7)
C4	0.1928 (4)	1.1277 (4)	0.37076 (14)	0.0212 (6)
H4	0.1690	1.1020	0.3268	0.025*
C5	0.2096 (6)	1.2911 (5)	0.39172 (18)	0.0374 (9)
H5	0.1971	1.3810	0.3614	0.045*
C6	0.2452 (6)	1.3332 (5)	0.45735 (17)	0.0331 (8)
H6	0.2574	1.4495	0.4699	0.040*
C7	0.2003 (5)	0.8171 (5)	0.38797 (15)	0.0255 (7)

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mn1	0.0193 (3)	0.0159 (3)	0.0170 (3)	−0.00007 (16)	0.00015 (17)	−0.00174 (16)
O1	0.0536 (18)	0.0450 (16)	0.0354 (15)	0.0076 (13)	−0.0033 (13)	0.0040 (12)
O2	0.0584 (19)	0.0623 (19)	0.0426 (16)	0.0277 (16)	0.0062 (13)	−0.0098 (14)
O3	0.0653 (19)	0.0273 (13)	0.0376 (15)	−0.0005 (12)	−0.0048 (13)	0.0011 (11)
O4	0.0416 (15)	0.0498 (16)	0.0339 (14)	−0.0068 (13)	−0.0048 (11)	0.0014 (12)
O5	0.0277 (13)	0.0371 (14)	0.0475 (16)	0.0024 (10)	0.0035 (11)	−0.0113 (11)
O6	0.0259 (13)	0.0410 (15)	0.0413 (15)	−0.0027 (10)	−0.0015 (11)	−0.0103 (11)
O7	0.0592 (18)	0.0225 (13)	0.0353 (14)	−0.0028 (11)	−0.0030 (13)	0.0002 (10)
O8	0.0405 (14)	0.0286 (12)	0.0242 (12)	0.0002 (10)	−0.0024 (10)	0.0017 (10)
N1	0.0272 (14)	0.0247 (13)	0.0297 (15)	0.0008 (11)	0.0024 (11)	−0.0001 (11)
C1	0.0223 (16)	0.0250 (16)	0.0279 (16)	0.0009 (12)	0.0010 (12)	−0.0004 (13)
C2	0.0182 (15)	0.0249 (16)	0.0273 (16)	0.0004 (12)	0.0016 (12)	0.0000 (13)
C3	0.0183 (15)	0.0292 (17)	0.0298 (17)	−0.0003 (12)	0.0016 (12)	−0.0001 (13)
C4	0.0262 (16)	0.0241 (15)	0.0133 (13)	0.0011 (12)	−0.0004 (11)	0.0015 (11)
C5	0.046 (2)	0.0328 (19)	0.033 (2)	0.0036 (16)	0.0031 (16)	0.0099 (15)
C6	0.043 (2)	0.0233 (16)	0.0325 (18)	−0.0003 (14)	0.0019 (15)	0.0017 (14)
C7	0.0232 (17)	0.0311 (17)	0.0220 (15)	0.0000 (13)	0.0002 (12)	−0.0007 (13)

Mn1—O3	2.098 (3)	O6—Mn1ⁱⁱⁱ	2.243 (2)
Mn1—O4	2.139 (3)	O7—C1	1.236 (4)
Mn1—O8ⁱ	2.144 (2)	O8—C1	1.272 (4)
Mn1—O5	2.160 (3)	O8—Mn1ⁱ	2.144 (2)
Mn1—O6ⁱⁱ	2.242 (3)	N1—C6	1.332 (4)
Mn1—N1ⁱ	2.263 (3)	N1—C2	1.352 (4)
O1—H1W	0.8416	N1—Mn1ⁱ	2.263 (3)
O1—H2W	0.8409	C1—C2	1.519 (4)
O2—H3W	0.8502	C2—C3	1.397 (4)
O2—H4W	0.8369	C3—C4	1.346 (4)
O3—H5W	0.8410	C3—C7	1.523 (5)
O3—H6W	0.8474	C4—C5	1.327 (5)
O4—H7W	0.8414	C4—H4	0.9300
O4—H8W	0.8497	C5—C6	1.394 (5)
O5—C7	1.250 (4)	C5—H5	0.9300
O6—C7	1.250 (4)	C6—H6	0.9300

O3—Mn1—O4	96.07 (11)	C1—O8—Mn1ⁱ	119.8 (2)
O3—Mn1—O8ⁱ	168.80 (10)	C6—N1—C2	118.0 (3)
O4—Mn1—O8ⁱ	94.60 (10)	C6—N1—Mn1ⁱ	129.3 (2)
O3—Mn1—O5	87.98 (10)	C2—N1—Mn1ⁱ	112.7 (2)
O4—Mn1—O5	87.54 (10)	O7—C1—O8	126.4 (3)
O8ⁱ—Mn1—O5	95.89 (9)	O7—C1—C2	117.6 (3)
O3—Mn1—O6ⁱⁱ	84.63 (10)	O8—C1—C2	116.0 (3)
O4—Mn1—O6ⁱⁱ	79.30 (10)	N1—C2—C3	120.8 (3)
O8ⁱ—Mn1—O6ⁱⁱ	94.02 (9)	N1—C2—C1	116.3 (3)
O5—Mn1—O6ⁱⁱ	164.11 (10)	C3—C2—C1	122.9 (3)
O3—Mn1—N1ⁱ	94.21 (10)	C4—C3—C2	121.1 (3)
O4—Mn1—N1ⁱ	166.71 (11)	C4—C3—C7	114.1 (3)
O8ⁱ—Mn1—N1ⁱ	74.75 (9)	C2—C3—C7	124.8 (3)
O5—Mn1—N1ⁱ	101.24 (10)	C5—C4—C3	117.1 (3)
O6ⁱⁱ—Mn1—N1ⁱ	93.33 (10)	C5—C4—H4	121.5
H1W—O1—H2W	108.6	C3—C4—H4	121.5
H3W—O2—H4W	140.9	C4—C5—C6	122.6 (3)
Mn1—O3—H5W	131.3	C4—C5—H5	118.7
Mn1—O3—H6W	120.6	C6—C5—H5	118.7
H5W—O3—H6W	108.1	N1—C6—C5	120.4 (3)
Mn1—O4—H7W	128.9	N1—C6—H6	119.8
Mn1—O4—H8W	92.3	C5—C6—H6	119.8
H7W—O4—H8W	100.4	O6—C7—O5	124.7 (3)
C7—O5—Mn1	143.5 (2)	O6—C7—C3	117.4 (3)
C7—O6—Mn1ⁱⁱⁱ	147.3 (2)	O5—C7—C3	117.6 (3)

O3—Mn1—O5—C7	151.0 (4)	N1—C2—C3—C7	176.7 (3)
O4—Mn1—O5—C7	−112.9 (4)	C1—C2—C3—C7	−2.7 (5)
O8ⁱ—Mn1—O5—C7	−18.5 (4)	C2—C3—C4—C5	1.1 (5)
O6ⁱⁱ—Mn1—O5—C7	−146.8 (4)	C7—C3—C4—C5	−177.4 (3)
N1ⁱ—Mn1—O5—C7	57.1 (4)	C3—C4—C5—C6	0.0 (5)
Mn1ⁱ—O8—C1—O7	−171.8 (3)	C2—N1—C6—C5	0.2 (5)
Mn1ⁱ—O8—C1—C2	7.9 (4)	Mn1ⁱ—N1—C6—C5	−177.7 (3)
C6—N1—C2—C3	0.9 (5)	C4—C5—C6—N1	−0.7 (6)
Mn1ⁱ—N1—C2—C3	179.1 (2)	Mn1ⁱⁱⁱ—O6—C7—O5	165.6 (3)
C6—N1—C2—C1	−179.7 (3)	Mn1ⁱⁱⁱ—O6—C7—C3	−20.0 (6)
Mn1ⁱ—N1—C2—C1	−1.4 (3)	Mn1—O5—C7—O6	−177.6 (3)
O7—C1—C2—N1	175.7 (3)	Mn1—O5—C7—C3	8.0 (6)
O8—C1—C2—N1	−4.0 (4)	C4—C3—C7—O6	−81.4 (4)
O7—C1—C2—C3	−4.8 (5)	C2—C3—C7—O6	100.2 (4)
O8—C1—C2—C3	175.5 (3)	C4—C3—C7—O5	93.4 (4)
N1—C2—C3—C4	−1.6 (5)	C2—C3—C7—O5	−85.0 (4)
C1—C2—C3—C4	179.0 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1W···O8	0.84	1.95	2.793 (4)	177.
O1—H2W···O2^iv	0.84	2.09	2.845 (4)	149.
O2—H4W···O6^v	0.84	2.07	2.884 (4)	165.
O2—H4W···O4^vi	0.84	2.56	3.043 (4)	118.
O2—H3W···O4^vii	0.85	1.94	2.788 (4)	180.
O3—H5W···O7^v	0.84	1.85	2.691 (4)	175.
O3—H6W···O1^v	0.85	1.92	2.730 (4)	159.
O4—H8W···O1ⁱ	0.85	2.61	3.457 (4)	180.
O4—H7W···O1^viii	0.84	1.86	2.691 (4)	168.
O4—H8W···O2^viii	0.85	2.37	2.788 (4)	111.

Mn1—O3	2.098 (3)
Mn1—O4	2.139 (3)
Mn1—O8ⁱ	2.144 (2)
Mn1—O5	2.160 (3)
Mn1—O6ⁱⁱ	2.242 (3)
Mn1—N1ⁱ	2.263 (3)

O3—Mn1—O4	96.07 (11)
O3—Mn1—O8ⁱ	168.80 (10)
O3—Mn1—O5	87.98 (10)
O4—Mn1—O5	87.54 (10)
O8ⁱ—Mn1—O5	95.89 (9)
O3—Mn1—O6ⁱⁱ	84.63 (10)
O5—Mn1—O6ⁱⁱ	164.11 (10)
O4—Mn1—N1ⁱ	166.71 (11)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1W⋯O8	0.84	1.95	2.793 (4)	177
O1—H2W⋯O2ⁱⁱⁱ	0.84	2.09	2.845 (4)	149
O2—H4W⋯O6^iv	0.84	2.07	2.884 (4)	165
O2—H4W⋯O4^v	0.84	2.56	3.043 (4)	118
O2—H3W⋯O4^vi	0.85	1.94	2.788 (4)	180
O3—H5W⋯O7^iv	0.84	1.85	2.691 (4)	175
O3—H6W⋯O1^iv	0.85	1.92	2.730 (4)	159
O4—H8W⋯O1ⁱ	0.85	2.61	3.457 (4)	180
O4—H7W⋯O1^vii	0.84	1.86	2.691 (4)	168
O4—H8W⋯O2^vii	0.85	2.37	2.788 (4)	111

Symmetry codes: (i) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) .

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