Poly­[tri­aqua(μ-benzene-1,3-dioxy­acetato)­manganese(II)]: a two-dimensional manganese(II) coordination polymer

In the asymmetric unit of the title compound, [Mn(C₁₀H₈O₆)(H₂O)₃]_n, the two half-Mn^II atoms lie on inversion centres. One Mn^II atom is in an octahedral configuration, defined by two O atoms from two monodentate carboxyl­ate groups and four water mol­ecules, and the other Mn^II atom exists in a different octahedral coordination environment, defined by four O atoms from four monodentate carboxyl­ate groups and two water mol­ecules. The Mn^II atoms are bridged by a benzene-1,3-dioxy­acetate dianion in monodentate and bridging-bidentate modes, forming a two-dimensional layer structure.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.043
• wR factor = 0.133
• Data-to-parameter ratio = 14.1

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[triaqua[µ-m-phenylenebis(oxyacetato)]manganese(II)]

Crystal data

[Mn(C10H8O6)(H2O)3]	Z = 2
Mr = 333.15	F(000) = 342
Triclinic, P1	Dx = 1.771 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 4.770 (1) Å	Cell parameters from 5921 reflections
b = 5.797 (2) Å	θ = 3.7–27.5°
c = 22.923 (7) Å	µ = 1.10 mm^−1
α = 83.65 (2)°	T = 293 K
β = 84.16 (1)°	Prism, colourless
γ = 84.92 (1)°	0.38 × 0.25 × 0.19 mm
V = 624.8 (3) Å^3

Data collection

Rigaku R-AXIS RAPID diffractometer	2841 independent reflections
Radiation source: fine-focus sealed tube	2278 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.031
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.6°
ω scans	h = −6→5
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −7→7
Tmin = 0.679, Tmax = 0.818	l = −29→29
6030 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)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.133	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0669P)^2 + 1.0201P] where P = (Fo^2 + 2Fc^2)/3
2841 reflections	(Δ/σ)max < 0.001
202 parameters	Δρmax = 0.48 e Å^−3
9 restraints	Δρmin = −0.55 e Å^−3

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

	x	y	z	Uiso*/Ueq
Mn1	1.0000	0.5000	0.5000	0.02615 (19)
Mn2	−0.5000	−0.5000	1.0000	0.02215 (18)
O1	0.7336 (5)	0.3480 (4)	0.57526 (10)	0.0323 (5)
O2	1.0028 (5)	0.0387 (4)	0.61097 (10)	0.0348 (6)
O3	0.3982 (5)	0.3519 (4)	0.67319 (10)	0.0327 (5)
O4	−0.0685 (5)	0.0262 (4)	0.85906 (11)	0.0392 (6)
O5	−0.2285 (4)	−0.2940 (4)	0.93834 (10)	0.0282 (5)
O6	0.1878 (5)	−0.5059 (4)	0.93369 (10)	0.0272 (5)
O1W	0.7348 (5)	0.8176 (4)	0.49539 (12)	0.0360 (6)
O2W	0.7548 (5)	0.3546 (4)	0.43823 (11)	0.0333 (5)
O3W	−0.7483 (5)	−0.1842 (4)	1.02398 (11)	0.0354 (6)
C1	0.7924 (7)	0.1846 (6)	0.61384 (14)	0.0264 (6)
C2	0.5917 (7)	0.1516 (6)	0.66945 (14)	0.0290 (7)
C3	0.2004 (7)	0.3546 (6)	0.72090 (13)	0.0271 (6)
C4	0.0114 (7)	0.5491 (6)	0.72157 (15)	0.0329 (7)
C5	−0.1982 (8)	0.5640 (6)	0.76744 (15)	0.0348 (8)
C6	−0.2210 (7)	0.3859 (6)	0.81308 (14)	0.0307 (7)
C7	−0.0276 (7)	0.1947 (5)	0.81230 (13)	0.0272 (7)
C8	0.1848 (7)	0.1742 (6)	0.76672 (14)	0.0281 (7)
C9	0.1384 (7)	−0.1637 (6)	0.86786 (14)	0.0293 (7)
C10	0.0210 (6)	−0.3334 (5)	0.91771 (12)	0.0231 (6)
H2A	0.4890	0.0151	0.6686	0.035*
H2B	0.6982	0.1281	0.7038	0.035*
H4	0.0252	0.6694	0.6913	0.040*
H5	−0.3258	0.6949	0.7678	0.042*
H6	−0.3642	0.3955	0.8436	0.037*
H8	0.3134	0.0439	0.7666	0.034*
H9A	0.3115	−0.1081	0.8779	0.035*
H9B	0.1804	−0.2401	0.8321	0.035*
H10	0.776 (8)	0.877 (8)	0.4602 (8)	0.054*
H11	0.563 (3)	0.788 (8)	0.4999 (17)	0.054*
H12	0.646 (7)	0.447 (6)	0.4179 (14)	0.050*
H13	0.841 (8)	0.254 (5)	0.4170 (14)	0.050*
H14	−0.909 (5)	−0.237 (7)	1.0336 (18)	0.053*
H15	−0.722 (8)	−0.082 (6)	1.0460 (15)	0.053*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0237 (3)	0.0263 (3)	0.0253 (3)	0.0025 (3)	0.0035 (3)	0.0024 (3)
Mn2	0.0183 (3)	0.0229 (3)	0.0231 (3)	−0.0004 (2)	0.0025 (2)	0.0021 (2)
O1	0.0294 (12)	0.0362 (12)	0.0254 (11)	0.0037 (10)	0.0051 (9)	0.0114 (9)
O2	0.0364 (13)	0.0332 (12)	0.0302 (12)	0.0087 (10)	0.0031 (10)	0.0021 (10)
O3	0.0314 (12)	0.0348 (12)	0.0255 (11)	0.0060 (10)	0.0090 (9)	0.0076 (9)
O4	0.0371 (14)	0.0359 (13)	0.0342 (13)	0.0095 (11)	0.0165 (11)	0.0153 (10)
O5	0.0204 (11)	0.0314 (11)	0.0287 (11)	−0.0013 (9)	0.0055 (9)	0.0070 (9)
O6	0.0256 (11)	0.0283 (11)	0.0262 (11)	0.0002 (9)	−0.0029 (9)	0.0022 (9)
O1W	0.0254 (12)	0.0299 (12)	0.0483 (15)	0.0050 (10)	0.0067 (11)	0.0009 (11)
O2W	0.0313 (13)	0.0333 (13)	0.0335 (12)	0.0064 (10)	−0.0024 (10)	−0.0029 (10)
O3W	0.0317 (13)	0.0315 (12)	0.0426 (14)	0.0008 (10)	0.0020 (11)	−0.0093 (10)
C1	0.0238 (15)	0.0304 (16)	0.0247 (15)	−0.0034 (12)	0.0003 (12)	−0.0023 (12)
C2	0.0263 (15)	0.0315 (16)	0.0261 (15)	−0.0005 (13)	0.0024 (12)	0.0050 (13)
C3	0.0243 (15)	0.0340 (16)	0.0215 (14)	−0.0031 (13)	0.0018 (12)	0.0013 (12)
C4	0.0371 (18)	0.0308 (16)	0.0265 (16)	0.0032 (14)	0.0026 (13)	0.0067 (13)
C5	0.0342 (18)	0.0321 (17)	0.0335 (17)	0.0106 (14)	0.0028 (14)	0.0010 (14)
C6	0.0293 (16)	0.0343 (17)	0.0253 (15)	−0.0003 (13)	0.0071 (13)	0.0011 (13)
C7	0.0281 (16)	0.0283 (15)	0.0225 (14)	−0.0027 (12)	0.0023 (12)	0.0054 (12)
C8	0.0254 (15)	0.0286 (16)	0.0266 (15)	0.0035 (12)	0.0013 (12)	0.0061 (12)
C9	0.0235 (15)	0.0317 (16)	0.0288 (16)	−0.0004 (13)	0.0037 (13)	0.0067 (13)
C10	0.0240 (15)	0.0249 (14)	0.0198 (14)	−0.0033 (12)	−0.0004 (11)	−0.0001 (11)

Geometric parameters (Å, º)

Mn1—O1	2.187 (2)	O1W—H11	0.85 (3)
Mn1—O1W	2.138 (2)	O2W—H12	0.85 (3)
Mn1—O2W	2.204 (3)	O2W—H13	0.85 (3)
Mn2—O5	2.152 (2)	O3W—H14	0.85 (3)
Mn2—O6^i	2.238 (2)	O3W—H15	0.85 (4)
Mn2—O3W	2.182 (2)	C1—C2	1.519 (4)
O1—C1	1.256 (4)	C2—H2A	0.9700
O2—C1	1.255 (4)	C2—H2B	0.9700
O5—C10	1.246 (4)	C3—C4	1.381 (5)
O6—C10	1.267 (4)	C3—C8	1.399 (4)
Mn1—O1^ii	2.187 (2)	C4—C5	1.379 (5)
Mn1—O1W^ii	2.138 (2)	C4—H4	0.9300
Mn1—O2W^ii	2.204 (3)	C5—C6	1.389 (5)
Mn2—O5^iii	2.152 (2)	C5—H5	0.9300
Mn2—O6^iv	2.238 (2)	C6—C7	1.378 (5)
Mn2—O3W^iii	2.182 (2)	C6—H6	0.9300
O3—C2	1.422 (4)	C7—C8	1.386 (4)
O3—C3	1.370 (4)	C8—H8	0.9300
O4—C7	1.379 (4)	C9—C10	1.519 (4)
O4—C9	1.423 (4)	C9—H9A	0.9700
O6—Mn2^v	2.238 (2)	C9—H9B	0.9700
O1W—H10	0.85 (3)
O1^ii—Mn1—O1	180.000 (1)	O5^iii—Mn2—O3W^iii	90.13 (9)
O1—Mn1—O2W	90.86 (10)	O5—Mn2—O3W^iii	89.87 (9)
O1^ii—Mn1—O2W	89.14 (10)	O5—C10—O6	126.1 (3)
O5^iii—Mn2—O5	180.000 (1)	O5—C10—C9	117.9 (3)
O5—Mn2—O6^iv	88.04 (9)	O6—C10—C9	116.0 (3)
O5—Mn2—O6^i	91.96 (9)	O1W—Mn1—O1^ii	88.14 (9)
O5^iii—Mn2—O3W	89.87 (9)	O1W^ii—Mn1—O1^ii	91.86 (9)
O5—Mn2—O3W	90.13 (9)	O1W—Mn1—O2W^ii	88.76 (10)
O6^iv—Mn2—O6^i	180.000 (1)	O1W^ii—Mn1—O2W^ii	91.24 (10)
O1W—Mn1—O1	91.86 (9)	O3W^iii—Mn2—O6^iv	85.10 (9)
O1W^ii—Mn1—O1	88.14 (9)	O3W^iii—Mn2—O6^i	94.90 (9)
O1W—Mn1—O1W^ii	180.000 (1)	C1—O1—Mn1	129.8 (2)
O1W—Mn1—O2W	91.24 (10)	C1—C2—H2A	109.8
O1W^ii—Mn1—O2W	88.76 (10)	C1—C2—H2B	109.8
O2W—Mn1—O2W^ii	180.000 (1)	C3—O3—C2	118.0 (2)
O3W—Mn2—O6^i	85.10 (9)	C3—C4—H4	120.2
O3W—Mn2—O6^iv	94.90 (9)	C3—C8—H8	120.9
O3W—Mn2—O3W^iii	180.00 (13)	C4—C3—C8	120.7 (3)
Mn1—O1W—H10	103 (3)	C4—C5—C6	120.8 (3)
Mn1—O1W—H11	110 (3)	C4—C5—H5	119.6
Mn1—O2W—H12	119 (3)	C5—C4—C3	119.6 (3)
Mn1—O2W—H13	117 (3)	C5—C4—H4	120.2
Mn2—O3W—H14	100 (3)	C5—C6—H6	120.6
Mn2—O3W—H15	133 (3)	C6—C5—H5	119.6
O1^ii—Mn1—O2W^ii	90.86 (10)	C6—C7—O4	114.7 (3)
O1—Mn1—O2W^ii	89.14 (10)	C6—C7—C8	121.7 (3)
O1—C1—C2	118.6 (3)	C7—O4—C9	120.1 (2)
O2—C1—O1	126.3 (3)	C7—C6—C5	118.9 (3)
O2—C1—C2	115.1 (3)	C7—C6—H6	120.6
O3—C2—C1	109.5 (3)	C7—C8—C3	118.3 (3)
O3—C2—H2A	109.8	C7—C8—H8	120.9
O3—C2—H2B	109.8	C10—O5—Mn2	131.5 (2)
O3—C3—C4	115.8 (3)	C10—O6—Mn2^v	124.1 (2)
O3—C3—C8	123.4 (3)	C10—C9—H9A	110.1
O4—C7—C8	123.6 (3)	C10—C9—H9B	110.1
O4—C9—C10	108.1 (2)	H10—O1W—H11	110 (4)
O4—C9—H9A	110.1	H12—O2W—H13	109.7 (17)
O4—C9—H9B	110.1	H14—O3W—H15	110 (4)
O5^iii—Mn2—O6^iv	91.96 (9)	H2A—C2—H2B	108.2
O5^iii—Mn2—O6^i	88.04 (9)	H9A—C9—H9B	108.4
Mn1—O1—C1—O2	−16.0 (5)	O2W—Mn1—O1—C1	110.9 (3)
Mn1—O1—C1—C2	165.3 (2)	O2W^ii—Mn1—O1—C1	−69.1 (3)
Mn2—O5—C10—O6	−7.3 (5)	O3W—Mn2—O5—C10	155.4 (3)
Mn2—O5—C10—C9	171.3 (2)	O3W^iii—Mn2—O5—C10	−24.6 (3)
Mn2^v—O6—C10—O5	−95.2 (4)	C2—O3—C3—C4	−177.9 (3)
Mn2^v—O6—C10—C9	86.1 (3)	C2—O3—C3—C8	2.0 (5)
O1—C1—C2—O3	−13.3 (4)	C3—O3—C2—C1	−179.7 (3)
O2—C1—C2—O3	167.9 (3)	C3—C4—C5—C6	0.2 (6)
O3—C3—C4—C5	178.8 (3)	C4—C3—C8—C7	0.8 (5)
O3—C3—C8—C7	−179.0 (3)	C4—C5—C6—C7	1.0 (6)
O4—C7—C8—C3	178.4 (3)	C5—C6—C7—O4	−179.4 (3)
O4—C9—C10—O5	5.7 (4)	C5—C6—C7—C8	−1.2 (5)
O4—C9—C10—O6	−175.6 (3)	C6—C7—C8—C3	0.3 (5)
O6^iv—Mn2—O5—C10	60.5 (3)	C7—O4—C9—C10	−173.5 (3)
O6^i—Mn2—O5—C10	−119.5 (3)	C8—C3—C4—C5	−1.1 (6)
O1W—Mn1—O1—C1	−157.9 (3)	C9—O4—C7—C6	−171.2 (3)
O1W^ii—Mn1—O1—C1	22.1 (3)	C9—O4—C7—C8	10.6 (5)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H10···O2^ii	0.85 (3)	1.89 (3)	2.706 (3)	159 (4)
O1W—H11···O1^vi	0.85 (3)	2.57 (3)	3.161 (4)	128 (3)
O1W—H11···O2W^vi	0.85 (3)	2.13 (2)	2.849 (4)	143 (3)
O2W—H12···O1^vi	0.85 (3)	2.08 (2)	2.795 (3)	142 (3)
O2W—H12···O3^vi	0.85 (3)	2.30 (3)	3.025 (3)	144 (3)
O2W—H13···O2^vii	0.85 (3)	1.94 (3)	2.765 (3)	162 (4)
O3W—H14···O6^iii	0.85 (3)	2.11 (2)	2.903 (4)	155 (4)
O3W—H15···O4^viii	0.85 (4)	2.35 (3)	2.952 (4)	129 (3)
O3W—H15···O5^viii	0.85 (4)	2.23 (3)	2.983 (4)	147 (4)

Symmetry codes: (ii) −x+2, −y+1, −z+1; (iii) −x−1, −y−1, −z+2; (vi) −x+1, −y+1, −z+1; (vii) −x+2, −y, −z+1; (viii) −x−1, −y, −z+2.