Tetra­aqua­bis[4-(4-pyrid­yl)benzoato-κN]manganese(II)

The Mn atom in the title compound, [Mn(C₁₂H₈NO₂)₂(H₂O)₄], lies on a centre of inversion in an all-trans-N₂O₄Mn octa­hedron; as the 4-(4-pyrid­yl)benzoate ligands bind to Mn through the pyridyl N atom, the compound is formally a zwitterion. Hydrogen bonds link adjacent zwitterions into a three-dimensional network.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.036
• wR factor = 0.097
• Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H2W2    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H4#     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.82(3), Rep   1.810(10) ......       3.00 su-Rat
              H1#  -O1      1.555   1.656
PLAT736_ALERT_1_C H...A   Calc     2.02(3), Rep   2.020(10) ......       3.00 su-Rat
              H4#  -O2      1.555   2.565

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: difference Fourier with Mn1 at (1/2, 1/2, 1/2); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Tetraaquabis[4-(4-pyridyl)benzoato-κN]manganese(II)

Crystal data

[Mn(C12H8NO2)2(H2O)4]	Z = 1
Mr = 523.39	F(000) = 271
Triclinic, P1	Dx = 1.592 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.3442 (3) Å	Cell parameters from 1591 reflections
b = 7.1089 (3) Å	θ = 3.5–28.0°
c = 13.2655 (6) Å	µ = 0.66 mm^−1
α = 95.201 (2)°	T = 295 K
β = 96.001 (3)°	Plate, yellow
γ = 112.042 (1)°	0.50 × 0.17 × 0.09 mm
V = 546.01 (4) Å^3

Data collection

Bruker APEX-II area-detector diffractometer	2694 independent reflections
Radiation source: fine-focus sealed tube	2103 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
φ and ω scans	θmax = 28.5°, θmin = 3.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→7
Tmin = 0.828, Tmax = 0.943	k = −8→9
4291 measured reflections	l = −17→16

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)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.097	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0522P)^2 + 0.1086P] where P = (Fo^2 + 2Fc^2)/3
2694 reflections	(Δ/σ)max = 0.001
176 parameters	Δρmax = 0.33 e Å^−3
4 restraints	Δρmin = −0.35 e Å^−3

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

	x	y	z	Uiso*/Ueq
Mn1	0.5000	0.5000	0.5000	0.0311 (1)
O1	−0.1498 (3)	0.1887 (3)	−0.3655 (1)	0.0460 (4)
O2	−0.5018 (2)	0.0478 (2)	−0.3234 (1)	0.0420 (3)
O1W	0.6818 (2)	0.3008 (2)	0.4690 (1)	0.0362 (3)
O2w	0.7473 (3)	0.7630 (2)	0.4415 (1)	0.0447 (4)
N1	0.3135 (3)	0.3900 (3)	0.3368 (1)	0.0335 (4)
C1	−0.2855 (3)	0.1321 (3)	−0.3018 (1)	0.0332 (4)
C2	−0.1822 (3)	0.1712 (3)	−0.1903 (1)	0.0289 (4)
C3	0.0515 (3)	0.2221 (3)	−0.1612 (1)	0.0348 (4)
C4	0.1441 (3)	0.2599 (3)	−0.0586 (1)	0.0346 (4)
C5	0.0096 (3)	0.2519 (3)	0.0183 (1)	0.0276 (4)
C6	−0.2250 (3)	0.2004 (3)	−0.0116 (1)	0.0331 (4)
C7	−0.3185 (3)	0.1597 (3)	−0.1143 (1)	0.0332 (4)
C8	0.4399 (3)	0.4080 (3)	0.2608 (1)	0.0366 (4)
C9	0.3483 (3)	0.3641 (3)	0.1583 (1)	0.0351 (4)
C10	0.1119 (3)	0.2962 (3)	0.1286 (1)	0.0281 (4)
C11	−0.0188 (3)	0.2735 (3)	0.2077 (2)	0.0374 (4)
C12	0.0856 (3)	0.3211 (3)	0.3087 (2)	0.0397 (5)
H1w1	0.733 (5)	0.257 (4)	0.519 (2)	0.07 (1)*
H1w2	0.618 (5)	0.191 (3)	0.427 (2)	0.07 (1)*
H2w1	0.873 (3)	0.780 (5)	0.419 (2)	0.07 (1)*
H2w2	0.680 (5)	0.833 (5)	0.414 (2)	0.10 (1)*
H3	0.1464	0.2308	−0.2110	0.042*
H4	0.3005	0.2914	−0.0407	0.041*
H6	−0.3200	0.1933	0.0380	0.040*
H7	−0.4756	0.1240	−0.1325	0.040*
H8	0.5985	0.4527	0.2780	0.044*
H9	0.4451	0.3800	0.1089	0.042*
H11	−0.1782	0.2258	0.1926	0.045*
H12	−0.0073	0.3044	0.3597	0.048*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0298 (2)	0.0426 (2)	0.0218 (2)	0.0154 (2)	0.0030 (2)	0.0041 (2)
O1	0.0403 (8)	0.0790 (11)	0.0261 (7)	0.0291 (8)	0.0080 (6)	0.0150 (7)
O2	0.0342 (7)	0.0552 (9)	0.0320 (7)	0.0146 (6)	−0.0013 (6)	0.0025 (6)
O1w	0.0378 (7)	0.0483 (8)	0.0261 (7)	0.0221 (7)	0.0014 (6)	0.0037 (6)
O2w	0.0364 (8)	0.0519 (9)	0.0500 (9)	0.0178 (7)	0.0143 (7)	0.0161 (7)
N1	0.0317 (8)	0.0445 (9)	0.0228 (8)	0.0138 (7)	0.0029 (6)	0.0036 (7)
C1	0.035 (1)	0.040 (1)	0.027 (1)	0.019 (1)	0.002 (1)	0.004 (1)
C2	0.031 (1)	0.031 (1)	0.025 (1)	0.012 (1)	0.003 (1)	0.005 (1)
C3	0.031 (1)	0.047 (1)	0.026 (1)	0.014 (1)	0.007 (1)	0.007 (1)
C4	0.027 (1)	0.049 (1)	0.027 (1)	0.013 (1)	0.003 (1)	0.006 (1)
C5	0.028 (1)	0.029 (1)	0.025 (1)	0.011 (1)	0.004 (1)	0.005 (1)
C6	0.029 (1)	0.045 (1)	0.026 (1)	0.014 (1)	0.006 (1)	0.005 (1)
C7	0.027 (1)	0.043 (1)	0.030 (1)	0.014 (1)	0.002 (1)	0.005 (1)
C8	0.029 (1)	0.055 (1)	0.026 (1)	0.017 (1)	0.003 (1)	0.003 (1)
C9	0.030 (1)	0.051 (1)	0.026 (1)	0.016 (1)	0.008 (1)	0.007 (1)
C10	0.031 (1)	0.029 (1)	0.024 (1)	0.012 (1)	0.004 (1)	0.004 (1)
C11	0.026 (1)	0.053 (1)	0.029 (1)	0.011 (1)	0.004 (1)	0.001 (1)
C12	0.034 (1)	0.056 (1)	0.025 (1)	0.012 (1)	0.007 (1)	0.002 (1)

Geometric parameters (Å, º)

Mn1—O1w	2.174 (1)	C6—C7	1.387 (3)
Mn1—O1w^i	2.174 (1)	C8—C9	1.380 (3)
Mn1—O2w	2.208 (2)	C9—C10	1.392 (3)
Mn1—O2w^i	2.208 (2)	C10—C11	1.389 (3)
Mn1—N1	2.272 (2)	C11—C12	1.383 (3)
Mn1—N1^i	2.272 (2)	O1w—H1w1	0.85 (1)
O1—C1	1.253 (2)	O1w—H1w2	0.85 (1)
O2—C1	1.262 (2)	O2w—H2w1	0.85 (1)
N1—C8	1.338 (2)	O2w—H2w2	0.85 (1)
N1—C12	1.339 (2)	C3—H3	0.93
C1—C2	1.511 (3)	C4—H4	0.93
C2—C7	1.384 (3)	C6—H6	0.93
C2—C3	1.389 (3)	C7—H7	0.93
C3—C4	1.385 (3)	C8—H8	0.93
C4—C5	1.389 (3)	C9—H9	0.93
C5—C6	1.396 (2)	C11—H11	0.93
C5—C10	1.491 (2)	C12—H12	0.93
O1w—Mn1—O1w^i	180	C2—C7—C6	121.2 (2)
O1w—Mn1—O2w^i	85.66 (6)	N1—C8—C9	123.8 (2)
O1w—Mn1—O2w	94.34 (6)	C8—C9—C10	120.3 (2)
O1w—Mn1—N1	87.15 (5)	C11—C10—C9	115.7 (2)
O1w—Mn1—N1^i	92.85 (5)	C11—C10—C5	123.1 (2)
O1w^i—Mn1—O2w	85.66 (6)	C9—C10—C5	121.3 (2)
O1w^i—Mn1—O2w^i	94.34 (6)	C12—C11—C10	120.6 (2)
O1w^i—Mn1—N1	92.85 (5)	N1—C12—C11	123.4 (2)
O1w^i—Mn1—N1^i	87.15 (5)	Mn1—O1w—H1w1	118 (2)
O2w—Mn1—O2w^i	180	Mn1—O1w—H1w2	121 (2)
O2w—Mn1—N1	87.44 (6)	H1w1—O1w—H1w2	101 (3)
O2w—Mn1—N1^i	92.56 (6)	Mn1—O2w—H2w1	132 (2)
O2w^i—Mn1—N1	92.56 (6)	Mn1—O2w—H2w2	111 (2)
O2w^i—Mn1—N1^i	87.44 (6)	H2w1—O2w—H2w2	112 (3)
N1—Mn1—N1^i	180	C4—C3—H3	119.7
C8—N1—C12	116.2 (2)	C2—C3—H3	119.7
C8—N1—Mn1	118.2 (1)	C3—C4—H4	119.1
C12—N1—Mn1	125.4 (1)	C5—C4—H4	119.1
O1—C1—O2	125.2 (2)	C7—C6—H6	119.6
O1—C1—C2	117.4 (2)	C5—C6—H6	119.6
O2—C1—C2	117.5 (2)	C2—C7—H7	119.4
C7—C2—C3	118.3 (2)	C6—C7—H7	119.4
C7—C2—C1	120.5 (2)	N1—C8—H8	118.1
C3—C2—C1	121.2 (2)	C9—C8—H8	118.1
C4—C3—C2	120.5 (2)	C8—C9—H9	119.8
C3—C4—C5	121.7 (2)	C10—C9—H9	119.8
C4—C5—C6	117.4 (2)	C12—C11—H11	119.7
C4—C5—C10	121.3 (2)	C10—C11—H11	119.7
C6—C5—C10	121.3 (2)	N1—C12—H12	118.3
C7—C6—C5	120.9 (2)	C11—C12—H12	118.3
O1w—Mn1—N1—C8	−54.4 (2)	C10—C5—C6—C7	179.9 (2)
O1w^i—Mn1—N1—C8	125.6 (2)	C3—C2—C7—C6	0.9 (3)
O2w—Mn1—N1—C8	40.1 (2)	C1—C2—C7—C6	−178.3 (2)
O2w^i—Mn1—N1—C8	−139.9 (2)	C5—C6—C7—C2	−0.8 (3)
O1w—Mn1—N1—C12	130.7 (2)	C12—N1—C8—C9	1.4 (3)
O1w^i—Mn1—N1—C12	−49.3 (2)	Mn1—N1—C8—C9	−174.0 (2)
O2w—Mn1—N1—C12	−134.8 (2)	N1—C8—C9—C10	−0.2 (3)
O2w^i—Mn1—N1—C12	45.2 (2)	C8—C9—C10—C11	−1.2 (3)
O1—C1—C2—C7	164.3 (2)	C8—C9—C10—C5	178.8 (2)
O2—C1—C2—C7	−14.6 (3)	C4—C5—C10—C11	−174.5 (2)
O1—C1—C2—C3	−14.9 (3)	C6—C5—C10—C11	5.4 (3)
O2—C1—C2—C3	166.2 (2)	C4—C5—C10—C9	5.6 (3)
C7—C2—C3—C4	0.1 (3)	C6—C5—C10—C9	−174.5 (2)
C1—C2—C3—C4	179.3 (2)	C9—C10—C11—C12	1.4 (3)
C2—C3—C4—C5	−1.1 (3)	C5—C10—C11—C12	−178.6 (2)
C3—C4—C5—C6	1.1 (3)	C8—N1—C12—C11	−1.2 (3)
C3—C4—C5—C10	−179.0 (2)	Mn1—N1—C12—C11	173.8 (2)
C4—C5—C6—C7	−0.2 (3)	C10—C11—C12—N1	−0.2 (3)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O1^ii	0.85 (1)	1.81 (1)	2.657 (2)	174 (3)
O1w—H1w2···O2^iii	0.85 (1)	1.93 (1)	2.779 (2)	174 (3)
O2w—H2w1···O1^iv	0.85 (1)	1.90 (1)	2.757 (2)	179 (3)
O2w—H2w2···O2^v	0.85 (1)	2.02 (1)	2.852 (2)	168 (3)

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