catena-Poly[[[di-μ-acetato-κ⁴O:O′-bis­[(acetato-κ²O,O′)­manganese(II)]]-di-μ-4,4′-bipyridine-κ⁴N:N′] monohydrate]

The title compound, {[Mn₂(CH₃CO₂)₄(C₁₀H₈N₂)₂]·H₂O}_n, is a one-dimensional coordination polymer with a ladder-like structure. Two Mn^II atoms, each coordinated by a chelating acetate ligand, are bridged by two bidentate acetate ligands to form a centrosymmetric [Mn₂(CH₃CO₂)₄] unit. Two 4,4′-bipyridine ligands link the [Mn₂(CH₃CO₂)₄] units through Mn—N bonds to generate a mol­ecular ladder. The water O atom lies on a crystallographic twofold rotation axis.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.041
• wR factor = 0.118
• Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C11

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.13
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.20 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker,2001); software used to prepare material for publication: SHELXTL.

catena-Poly[[[di-µ-acetato-κ⁴O:O'-bis[(acetato-κ²O,O')manganese(II)]]- di-µ-4,4'-bipyridine-κ⁴N:N'] monohydrate]

Crystal data

[Mn2(C2H3O2)4(C10H8N2)2]·H2O	F(000) = 1392
Mr = 676.44	Dx = 1.479 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2654 reflections
a = 13.385 (4) Å	θ = 2.5–26.0°
b = 11.664 (4) Å	µ = 0.89 mm^−1
c = 19.470 (6) Å	T = 293 K
β = 92.071 (5)°	Needle, yellow
V = 3037.6 (16) Å^3	0.41 × 0.10 × 0.10 mm
Z = 4

Data collection

Bruker SMART APEX CCD diffractometer	2970 independent reflections
Radiation source: fine-focus sealed tube	2304 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.024
φ and ω scans	θmax = 26.1°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −16→16
Tmin = 0.711, Tmax = 0.919	k = −14→13
8397 measured reflections	l = −12→24

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.118	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0637P)^2 + 1.7367P] where P = (Fo^2 + 2Fc^2)/3
2970 reflections	(Δ/σ)max = 0.004
197 parameters	Δρmax = 0.60 e Å^−3
0 restraints	Δρmin = −0.28 e Å^−3

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

	x	y	z	Uiso*/Ueq
Mn1	0.86136 (3)	0.24471 (3)	0.435998 (18)	0.04145 (16)
O1	0.83301 (14)	0.06338 (14)	0.45117 (9)	0.0555 (5)
O2	0.7288 (2)	0.1241 (3)	0.52549 (15)	0.1299 (14)
O3	0.96260 (17)	0.37426 (17)	0.38979 (11)	0.0732 (6)
O4	0.99446 (15)	0.19667 (17)	0.36950 (10)	0.0633 (5)
O5	1.0000	0.0591 (2)	0.2500	0.0699 (8)
H5A	1.0049	0.1062	0.2878	0.084*
N1	0.75630 (16)	0.23778 (16)	0.34171 (11)	0.0444 (5)
N2	0.95895 (16)	0.25074 (17)	0.53372 (11)	0.0450 (5)
C1	0.7478 (2)	0.1450 (2)	0.30123 (13)	0.0499 (6)
H1	0.7829	0.0793	0.3143	0.060*
C2	0.68991 (19)	0.1420 (2)	0.24147 (12)	0.0468 (6)
H2	0.6861	0.0753	0.2154	0.056*
C3	0.63728 (18)	0.23887 (18)	0.22029 (12)	0.0386 (5)
C4	0.64482 (18)	0.3345 (2)	0.26246 (12)	0.0440 (6)
H4	0.6099	0.4011	0.2509	0.053*
C5	0.70414 (19)	0.3299 (2)	0.32128 (12)	0.0470 (6)
H5	0.7083	0.3952	0.3487	0.056*
C6	1.0020 (2)	0.1571 (2)	0.56027 (13)	0.0538 (7)
H6	0.9926	0.0881	0.5370	0.065*
C7	1.0594 (2)	0.1566 (2)	0.61995 (13)	0.0506 (6)
H7	1.0873	0.0884	0.6364	0.061*
C8	1.07584 (18)	0.25805 (18)	0.65567 (12)	0.0378 (5)
C9	1.03171 (19)	0.3558 (2)	0.62783 (13)	0.0459 (6)
H9	1.0405	0.4261	0.6497	0.055*
C10	0.97520 (19)	0.3485 (2)	0.56800 (13)	0.0500 (6)
H10	0.9465	0.4153	0.5502	0.060*
C11	0.7712 (2)	0.0462 (3)	0.49604 (13)	0.0575 (8)
C12	0.7510 (3)	−0.0746 (4)	0.5160 (2)	0.1208 (17)
H12A	0.7978	−0.0975	0.5520	0.145*
H12B	0.7580	−0.1237	0.4769	0.145*
H12C	0.6843	−0.0806	0.5320	0.145*
C13	1.0156 (2)	0.2997 (3)	0.36390 (14)	0.0559 (7)
C14	1.1064 (3)	0.3347 (4)	0.3254 (2)	0.1011 (13)
H14A	1.1190	0.4149	0.3324	0.121*
H14B	1.0949	0.3200	0.2773	0.121*
H14C	1.1632	0.2913	0.3421	0.121*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0400 (2)	0.0522 (3)	0.0319 (2)	0.00679 (15)	−0.00223 (16)	−0.00234 (15)
O1	0.0712 (12)	0.0448 (10)	0.0506 (11)	0.0057 (9)	0.0039 (10)	−0.0016 (8)
O2	0.0885 (17)	0.201 (3)	0.0969 (19)	0.089 (2)	−0.0356 (15)	−0.089 (2)
O3	0.0893 (15)	0.0487 (11)	0.0832 (15)	0.0024 (11)	0.0274 (12)	−0.0009 (10)
O4	0.0713 (13)	0.0530 (11)	0.0666 (13)	−0.0012 (10)	0.0183 (10)	−0.0042 (10)
O5	0.102 (2)	0.0391 (14)	0.0684 (19)	0.000	0.0014 (16)	0.000
N1	0.0454 (12)	0.0497 (12)	0.0378 (11)	0.0065 (9)	−0.0046 (9)	0.0008 (9)
N2	0.0409 (11)	0.0560 (13)	0.0374 (11)	0.0061 (9)	−0.0055 (9)	−0.0036 (9)
C1	0.0581 (15)	0.0460 (14)	0.0448 (15)	0.0159 (12)	−0.0094 (12)	0.0011 (11)
C2	0.0553 (15)	0.0424 (13)	0.0419 (14)	0.0104 (11)	−0.0076 (11)	−0.0044 (11)
C3	0.0385 (12)	0.0432 (13)	0.0340 (12)	−0.0022 (10)	0.0014 (10)	0.0021 (9)
C4	0.0470 (14)	0.0399 (13)	0.0445 (14)	0.0073 (10)	−0.0075 (11)	0.0007 (10)
C5	0.0541 (15)	0.0450 (14)	0.0412 (14)	0.0058 (11)	−0.0066 (11)	−0.0051 (11)
C6	0.0568 (16)	0.0549 (16)	0.0488 (16)	0.0156 (13)	−0.0127 (12)	−0.0200 (12)
C7	0.0577 (15)	0.0452 (14)	0.0477 (15)	0.0147 (12)	−0.0142 (12)	−0.0104 (11)
C8	0.0346 (12)	0.0434 (13)	0.0355 (13)	−0.0008 (9)	0.0014 (10)	−0.0022 (9)
C9	0.0524 (14)	0.0378 (13)	0.0467 (14)	−0.0032 (11)	−0.0092 (11)	−0.0025 (10)
C10	0.0531 (15)	0.0461 (14)	0.0499 (15)	0.0009 (12)	−0.0105 (12)	0.0045 (12)
C11	0.0486 (15)	0.079 (2)	0.0440 (15)	0.0179 (14)	−0.0085 (13)	−0.0165 (14)
C12	0.121 (4)	0.139 (4)	0.105 (3)	−0.040 (3)	0.038 (3)	0.025 (3)
C13	0.0614 (17)	0.0570 (17)	0.0497 (16)	−0.0081 (14)	0.0078 (13)	−0.0030 (13)
C14	0.093 (3)	0.103 (3)	0.110 (3)	−0.026 (2)	0.046 (2)	−0.012 (2)

Geometric parameters (Å, º)

Mn1—O2^i	2.104 (2)	C4—C5	1.371 (3)
Mn1—O1	2.1707 (19)	C4—H4	0.930
Mn1—O3	2.240 (2)	C5—H5	0.930
Mn1—N2	2.270 (2)	C6—C7	1.370 (3)
Mn1—N1	2.273 (2)	C6—H6	0.930
Mn1—O4	2.3087 (19)	C7—C8	1.386 (3)
O1—C11	1.241 (3)	C7—H7	0.930
O2—C11	1.225 (4)	C8—C9	1.385 (3)
O3—C13	1.241 (3)	C8—C3^iii	1.478 (4)
O4—C13	1.241 (4)	C9—C10	1.368 (3)
O5—H5A	0.919	C9—H9	0.930
N1—C5	1.334 (3)	C10—H10	0.930
N1—C1	1.341 (3)	C11—C12	1.489 (6)
N2—C6	1.331 (3)	C12—H12A	0.960
N2—C10	1.335 (3)	C12—H12B	0.960
C1—C2	1.375 (3)	C12—H12C	0.960
C1—H1	0.930	C13—C14	1.507 (4)
C2—C3	1.386 (3)	C14—H14A	0.960
C2—H2	0.930	C14—H14B	0.960
C3—C4	1.386 (3)	C14—H14C	0.960
C3—C8^ii	1.478 (4)
O2^i—Mn1—O1	123.70 (13)	N1—C5—H5	117.9
O2^i—Mn1—O3	90.90 (14)	C4—C5—H5	117.9
O1—Mn1—O3	145.41 (7)	N2—C6—C7	123.7 (2)
O2^i—Mn1—N2	89.94 (8)	N2—C6—H6	118.1
O1—Mn1—N2	90.82 (7)	C7—C6—H6	118.1
O3—Mn1—N2	88.72 (8)	C6—C7—C8	119.7 (2)
O2^i—Mn1—N1	88.14 (8)	C6—C7—H7	120.1
O1—Mn1—N1	88.23 (7)	C8—C7—H7	120.1
O3—Mn1—N1	93.73 (8)	C9—C8—C7	116.7 (2)
N2—Mn1—N1	176.90 (7)	C9—C8—C3^iii	121.9 (2)
O2^i—Mn1—O4	147.20 (13)	C7—C8—C3^iii	121.4 (2)
O1—Mn1—O4	88.98 (7)	C10—C9—C8	119.8 (2)
O3—Mn1—O4	56.51 (7)	C10—C9—H9	120.1
N2—Mn1—O4	92.60 (8)	C8—C9—H9	120.1
N1—Mn1—O4	90.34 (8)	N2—C10—C9	123.7 (2)
C11—O1—Mn1	112.18 (19)	N2—C10—H10	118.2
C11—O2—Mn1^i	171.1 (2)	C9—C10—H10	118.2
C13—O3—Mn1	93.08 (17)	O2—C11—O1	122.8 (4)
C13—O4—Mn1	89.85 (16)	O2—C11—C12	119.2 (4)
C5—N1—C1	116.2 (2)	O1—C11—C12	117.9 (3)
C5—N1—Mn1	120.93 (16)	C11—C12—H12A	109.5
C1—N1—Mn1	122.70 (16)	C11—C12—H12B	109.5
C6—N2—C10	116.5 (2)	H12A—C12—H12B	109.5
C6—N2—Mn1	121.89 (16)	C11—C12—H12C	109.5
C10—N2—Mn1	121.61 (16)	H12A—C12—H12C	109.5
N1—C1—C2	123.5 (2)	H12B—C12—H12C	109.5
N1—C1—H1	118.3	O3—C13—O4	120.5 (2)
C2—C1—H1	118.3	O3—C13—C14	119.7 (3)
C1—C2—C3	119.7 (2)	O4—C13—C14	119.8 (3)
C1—C2—H2	120.1	O3—C13—Mn1	58.68 (14)
C3—C2—H2	120.1	O4—C13—Mn1	61.86 (13)
C2—C3—C4	117.0 (2)	C14—C13—Mn1	177.2 (2)
C2—C3—C8^ii	122.3 (2)	C13—C14—H14A	109.5
C4—C3—C8^ii	120.7 (2)	C13—C14—H14B	109.5
C5—C4—C3	119.4 (2)	H14A—C14—H14B	109.5
C5—C4—H4	120.3	C13—C14—H14C	109.5
C3—C4—H4	120.3	H14A—C14—H14C	109.5
N1—C5—C4	124.1 (2)	H14B—C14—H14C	109.5

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O4	0.92	1.92	2.829 (2)	171