Poly[[chloro­manganese(II)]-μ₄-imidazole-1,3-diyldiacetato]

In the title coordination polymer, [Mn(C₇H₇N₂O₄)Cl]_n, each Mn²⁺ ion has a distorted octa­hedral geometry, defined by four acetate O atoms from four different imidazolyl-1,3-diyl­diacetate (IDA⁻) ligands and two Cl⁻ ions. The IDA⁻ groups serve as bridging ligands to link the Mn²⁺ ions into a two-dimensional layer structure.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C)= 0.003 Å
• R factor = 0.035
• wR factor = 0.097
• Data-to-parameter ratio = 15.9

checkCIF/PLATON results

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Computing details

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Poly[[chloromanganese(II)]-µ₄-imidazolyl-1,3-diyldiacetato]

Crystal data

[Mn(C7H7N2O4)Cl]	F(000) = 548
Mr = 273.54	Dx = 1.927 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 7324 reflections
a = 7.7767 (16) Å	θ = 3.0–27.5°
b = 16.313 (3) Å	µ = 1.68 mm^−1
c = 8.2196 (16) Å	T = 295 K
β = 115.26 (3)°	Prism, colourless
V = 943.0 (4) Å^3	0.31 × 0.23 × 0.15 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	2160 independent reflections
Radiation source: fine-focus sealed tube	1827 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
Detector resolution: 10.000 pixels mm^-1	θmax = 27.5°, θmin = 3.0°
ω scans	h = −9→10
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −21→21
Tmin = 0.625, Tmax = 0.787	l = −10→10
8823 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.097	H-atom parameters constrained
S = 1.08	w = 1/[σ^2(Fo^2) + (0.046P)^2 + 0.9372P] where P = (Fo^2 + 2Fc^2)/3
2160 reflections	(Δ/σ)max < 0.001
136 parameters	Δρmax = 1.10 e Å^−3
0 restraints	Δρmin = −0.57 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Mn1	0.75180 (5)	0.25399 (2)	0.47549 (5)	0.02880 (14)
Cl1	0.75230 (10)	0.35925 (5)	0.23300 (9)	0.04147 (19)
O1	0.5658 (2)	0.32401 (11)	0.5447 (2)	0.0300 (4)
O2	0.5018 (2)	0.30750 (12)	0.7833 (2)	0.0319 (4)
O3	−0.0008 (2)	0.31082 (12)	−0.3192 (2)	0.0325 (4)
O4	−0.0599 (2)	0.32283 (11)	−0.0770 (2)	0.0301 (4)
N1	0.2650 (3)	0.41925 (11)	0.3692 (2)	0.0217 (4)
N2	0.2367 (3)	0.42034 (11)	0.0981 (2)	0.0219 (4)
C1	0.4705 (3)	0.33487 (13)	0.6314 (3)	0.0216 (4)
C2	0.2930 (3)	0.38895 (15)	0.5457 (3)	0.0269 (5)
H2B	0.1823	0.3576	0.5338	0.032*
H2A	0.3050	0.4352	0.6241	0.032*
C3	0.2513 (3)	0.37245 (15)	0.2330 (3)	0.0259 (5)
H3	0.2519	0.3154	0.2322	0.031*
C4	0.2585 (4)	0.49992 (14)	0.3196 (3)	0.0290 (5)
H4	0.2652	0.5454	0.3902	0.035*
C5	0.2406 (4)	0.50074 (14)	0.1487 (3)	0.0295 (5)
H5	0.2325	0.5468	0.0790	0.035*
C6	0.2078 (3)	0.39136 (15)	−0.0800 (3)	0.0260 (5)
H6B	0.3192	0.3610	−0.0698	0.031*
H6A	0.1934	0.4382	−0.1575	0.031*
C7	0.0324 (3)	0.33642 (13)	−0.1655 (3)	0.0218 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0194 (2)	0.0359 (2)	0.0295 (2)	−0.00179 (14)	0.00898 (15)	−0.01532 (15)
Cl1	0.0482 (4)	0.0426 (4)	0.0358 (3)	−0.0010 (3)	0.0201 (3)	0.0063 (3)
O1	0.0312 (9)	0.0371 (9)	0.0248 (8)	0.0095 (7)	0.0151 (7)	0.0030 (7)
O2	0.0278 (9)	0.0464 (11)	0.0220 (8)	0.0110 (7)	0.0110 (7)	0.0108 (7)
O3	0.0286 (9)	0.0487 (11)	0.0224 (8)	−0.0131 (8)	0.0128 (7)	−0.0116 (7)
O4	0.0320 (9)	0.0365 (9)	0.0258 (8)	−0.0095 (7)	0.0162 (7)	−0.0022 (7)
N1	0.0245 (9)	0.0230 (9)	0.0165 (8)	0.0026 (7)	0.0077 (7)	0.0015 (7)
N2	0.0242 (9)	0.0240 (9)	0.0160 (8)	−0.0016 (7)	0.0071 (7)	−0.0015 (7)
C1	0.0215 (10)	0.0243 (11)	0.0180 (9)	−0.0011 (8)	0.0075 (8)	−0.0008 (8)
C2	0.0259 (11)	0.0372 (13)	0.0195 (10)	0.0081 (9)	0.0115 (9)	0.0065 (9)
C3	0.0323 (12)	0.0234 (11)	0.0202 (10)	0.0004 (9)	0.0095 (9)	0.0003 (8)
C4	0.0382 (13)	0.0204 (11)	0.0255 (11)	0.0020 (9)	0.0108 (10)	−0.0023 (9)
C5	0.0378 (13)	0.0219 (11)	0.0264 (11)	−0.0029 (9)	0.0113 (10)	0.0012 (9)
C6	0.0269 (12)	0.0343 (12)	0.0187 (10)	−0.0062 (9)	0.0115 (9)	−0.0052 (9)
C7	0.0214 (11)	0.0252 (11)	0.0176 (10)	0.0003 (8)	0.0072 (8)	0.0005 (8)

Geometric parameters (Å, º)

Mn1—O1	2.1033 (17)	N2—C3	1.321 (3)
Mn1—O4^i	2.1066 (17)	N2—C5	1.372 (3)
Mn1—O3^ii	2.1538 (18)	N2—C6	1.461 (3)
Mn1—O2^iii	2.1588 (18)	C1—C2	1.533 (3)
Mn1—Cl1	2.6321 (9)	C2—H2B	0.9700
Mn1—Cl1^iv	2.8081 (9)	C2—H2A	0.9700
O1—C1	1.240 (3)	C3—H3	0.9300
O2—C1	1.249 (3)	C4—C5	1.351 (3)
O3—C7	1.249 (3)	C4—H4	0.9300
O4—C7	1.241 (3)	C5—H5	0.9300
N1—C3	1.322 (3)	C6—C7	1.530 (3)
N1—C4	1.372 (3)	C6—H6B	0.9700
N1—C2	1.459 (3)	C6—H6A	0.9700
Cl1—Mn1—Cl1^iv	179.56 (2)	O1—C1—C2	117.39 (19)
O1—Mn1—O4^i	175.32 (7)	O2—C1—C2	114.72 (19)
O1—Mn1—O3^ii	92.40 (7)	N1—C2—C1	112.02 (18)
O4^i—Mn1—O3^ii	87.12 (7)	N1—C2—H2B	109.2
O1—Mn1—O2^iii	86.65 (7)	C1—C2—H2B	109.2
O4^i—Mn1—O2^iii	93.53 (7)	N1—C2—H2A	109.2
O3^ii—Mn1—O2^iii	176.28 (7)	C1—C2—H2A	109.2
O1—Mn1—Cl1	94.24 (5)	H2B—C2—H2A	107.9
O4^i—Mn1—Cl1	90.42 (5)	N2—C3—N1	108.4 (2)
O3^ii—Mn1—Cl1	91.31 (6)	N2—C3—H3	125.8
O2^iii—Mn1—Cl1	92.34 (6)	N1—C3—H3	125.8
O1—Mn1—Cl1^iv	86.17 (5)	C5—C4—N1	107.0 (2)
O4^i—Mn1—Cl1^iv	89.16 (5)	C5—C4—H4	126.5
O3^ii—Mn1—Cl1^iv	88.81 (6)	N1—C4—H4	126.5
O2^iii—Mn1—Cl1^iv	87.54 (6)	C4—C5—N2	106.5 (2)
Mn1—Cl1—Mn1^iii	98.14 (3)	C4—C5—H5	126.7
C1—O1—Mn1	151.82 (16)	N2—C5—H5	126.7
C1—O2—Mn1^iv	128.93 (15)	N2—C6—C7	112.07 (18)
C7—O3—Mn1^v	131.80 (15)	N2—C6—H6B	109.2
C7—O4—Mn1^vi	148.51 (16)	C7—C6—H6B	109.2
C3—N1—C4	108.84 (19)	N2—C6—H6A	109.2
C3—N1—C2	124.81 (19)	C7—C6—H6A	109.2
C4—N1—C2	126.27 (19)	H6B—C6—H6A	107.9
C3—N2—C5	109.16 (19)	O4—C7—O3	127.7 (2)
C3—N2—C6	124.79 (19)	O4—C7—C6	117.44 (19)
C5—N2—C6	125.92 (19)	O3—C7—C6	114.83 (19)
O1—C1—O2	127.9 (2)
O1—Mn1—Cl1—Mn1^iii	−141.33 (5)	C6—N2—C3—N1	−176.3 (2)
O4^i—Mn1—Cl1—Mn1^iii	39.03 (6)	C4—N1—C3—N2	0.1 (3)
O3^ii—Mn1—Cl1—Mn1^iii	126.16 (5)	C2—N1—C3—N2	−176.8 (2)
O2^iii—Mn1—Cl1—Mn1^iii	−54.52 (5)	C3—N1—C4—C5	0.0 (3)
O3^ii—Mn1—O1—C1	−90.6 (3)	C2—N1—C4—C5	176.8 (2)
O2^iii—Mn1—O1—C1	85.8 (3)	N1—C4—C5—N2	−0.1 (3)
Cl1—Mn1—O1—C1	177.9 (3)	C3—N2—C5—C4	0.1 (3)
Cl1^iv—Mn1—O1—C1	−1.9 (3)	C6—N2—C5—C4	176.2 (2)
Mn1—O1—C1—O2	28.4 (5)	C3—N2—C6—C7	55.2 (3)
Mn1—O1—C1—C2	−152.3 (3)	C5—N2—C6—C7	−120.3 (2)
Mn1^iv—O2—C1—O1	10.2 (4)	Mn1^vi—O4—C7—O3	24.7 (5)
Mn1^iv—O2—C1—C2	−169.15 (16)	Mn1^vi—O4—C7—C6	−155.8 (2)
C3—N1—C2—C1	55.9 (3)	Mn1^v—O3—C7—O4	13.8 (4)
C4—N1—C2—C1	−120.4 (3)	Mn1^v—O3—C7—C6	−165.79 (16)
O1—C1—C2—N1	0.3 (3)	N2—C6—C7—O4	−0.6 (3)
O2—C1—C2—N1	179.7 (2)	N2—C6—C7—O3	179.0 (2)
C5—N2—C3—N1	−0.1 (3)

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