Download citation
Download citation
link to html
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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806006854/bt2016sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806006854/bt2016Isup2.hkl
Contains datablock I

CCDC reference: 604976

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 top

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) top
Crystal data top
[Mn(C12H8NO2)2(H2O)4]Z = 1
Mr = 523.39F(000) = 271
Triclinic, P1Dx = 1.592 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 6.3442 (3) ÅCell parameters from 1591 reflections
b = 7.1089 (3) Åθ = 3.5–28.0°
c = 13.2655 (6) ŵ = 0.66 mm1
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) Å3
Data collection top
Bruker APEX-II area-detector
diffractometer
2694 independent reflections
Radiation source: fine-focus sealed tube2103 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
φ and ω scansθmax = 28.5°, θmin = 3.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 87
Tmin = 0.828, Tmax = 0.943k = 89
4291 measured reflectionsl = 1716
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.097H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0522P)2 + 0.1086P]
where P = (Fo2 + 2Fc2)/3
2694 reflections(Δ/σ)max = 0.001
176 parametersΔρmax = 0.33 e Å3
4 restraintsΔρmin = 0.35 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.50000.50000.50000.0311 (1)
O10.1498 (3)0.1887 (3)0.3655 (1)0.0460 (4)
O20.5018 (2)0.0478 (2)0.3234 (1)0.0420 (3)
O1W0.6818 (2)0.3008 (2)0.4690 (1)0.0362 (3)
O2w0.7473 (3)0.7630 (2)0.4415 (1)0.0447 (4)
N10.3135 (3)0.3900 (3)0.3368 (1)0.0335 (4)
C10.2855 (3)0.1321 (3)0.3018 (1)0.0332 (4)
C20.1822 (3)0.1712 (3)0.1903 (1)0.0289 (4)
C30.0515 (3)0.2221 (3)0.1612 (1)0.0348 (4)
C40.1441 (3)0.2599 (3)0.0586 (1)0.0346 (4)
C50.0096 (3)0.2519 (3)0.0183 (1)0.0276 (4)
C60.2250 (3)0.2004 (3)0.0116 (1)0.0331 (4)
C70.3185 (3)0.1597 (3)0.1143 (1)0.0332 (4)
C80.4399 (3)0.4080 (3)0.2608 (1)0.0366 (4)
C90.3483 (3)0.3641 (3)0.1583 (1)0.0351 (4)
C100.1119 (3)0.2962 (3)0.1286 (1)0.0281 (4)
C110.0188 (3)0.2735 (3)0.2077 (2)0.0374 (4)
C120.0856 (3)0.3211 (3)0.3087 (2)0.0397 (5)
H1w10.733 (5)0.257 (4)0.519 (2)0.07 (1)*
H1w20.618 (5)0.191 (3)0.427 (2)0.07 (1)*
H2w10.873 (3)0.780 (5)0.419 (2)0.07 (1)*
H2w20.680 (5)0.833 (5)0.414 (2)0.10 (1)*
H30.14640.23080.21100.042*
H40.30050.29140.04070.041*
H60.32000.19330.03800.040*
H70.47560.12400.13250.040*
H80.59850.45270.27800.044*
H90.44510.38000.10890.042*
H110.17820.22580.19260.045*
H120.00730.30440.35970.048*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0298 (2)0.0426 (2)0.0218 (2)0.0154 (2)0.0030 (2)0.0041 (2)
O10.0403 (8)0.0790 (11)0.0261 (7)0.0291 (8)0.0080 (6)0.0150 (7)
O20.0342 (7)0.0552 (9)0.0320 (7)0.0146 (6)0.0013 (6)0.0025 (6)
O1w0.0378 (7)0.0483 (8)0.0261 (7)0.0221 (7)0.0014 (6)0.0037 (6)
O2w0.0364 (8)0.0519 (9)0.0500 (9)0.0178 (7)0.0143 (7)0.0161 (7)
N10.0317 (8)0.0445 (9)0.0228 (8)0.0138 (7)0.0029 (6)0.0036 (7)
C10.035 (1)0.040 (1)0.027 (1)0.019 (1)0.002 (1)0.004 (1)
C20.031 (1)0.031 (1)0.025 (1)0.012 (1)0.003 (1)0.005 (1)
C30.031 (1)0.047 (1)0.026 (1)0.014 (1)0.007 (1)0.007 (1)
C40.027 (1)0.049 (1)0.027 (1)0.013 (1)0.003 (1)0.006 (1)
C50.028 (1)0.029 (1)0.025 (1)0.011 (1)0.004 (1)0.005 (1)
C60.029 (1)0.045 (1)0.026 (1)0.014 (1)0.006 (1)0.005 (1)
C70.027 (1)0.043 (1)0.030 (1)0.014 (1)0.002 (1)0.005 (1)
C80.029 (1)0.055 (1)0.026 (1)0.017 (1)0.003 (1)0.003 (1)
C90.030 (1)0.051 (1)0.026 (1)0.016 (1)0.008 (1)0.007 (1)
C100.031 (1)0.029 (1)0.024 (1)0.012 (1)0.004 (1)0.004 (1)
C110.026 (1)0.053 (1)0.029 (1)0.011 (1)0.004 (1)0.001 (1)
C120.034 (1)0.056 (1)0.025 (1)0.012 (1)0.007 (1)0.002 (1)
Geometric parameters (Å, º) top
Mn1—O1w2.174 (1)C6—C71.387 (3)
Mn1—O1wi2.174 (1)C8—C91.380 (3)
Mn1—O2w2.208 (2)C9—C101.392 (3)
Mn1—O2wi2.208 (2)C10—C111.389 (3)
Mn1—N12.272 (2)C11—C121.383 (3)
Mn1—N1i2.272 (2)O1w—H1w10.85 (1)
O1—C11.253 (2)O1w—H1w20.85 (1)
O2—C11.262 (2)O2w—H2w10.85 (1)
N1—C81.338 (2)O2w—H2w20.85 (1)
N1—C121.339 (2)C3—H30.93
C1—C21.511 (3)C4—H40.93
C2—C71.384 (3)C6—H60.93
C2—C31.389 (3)C7—H70.93
C3—C41.385 (3)C8—H80.93
C4—C51.389 (3)C9—H90.93
C5—C61.396 (2)C11—H110.93
C5—C101.491 (2)C12—H120.93
O1w—Mn1—O1wi180C2—C7—C6121.2 (2)
O1w—Mn1—O2wi85.66 (6)N1—C8—C9123.8 (2)
O1w—Mn1—O2w94.34 (6)C8—C9—C10120.3 (2)
O1w—Mn1—N187.15 (5)C11—C10—C9115.7 (2)
O1w—Mn1—N1i92.85 (5)C11—C10—C5123.1 (2)
O1wi—Mn1—O2w85.66 (6)C9—C10—C5121.3 (2)
O1wi—Mn1—O2wi94.34 (6)C12—C11—C10120.6 (2)
O1wi—Mn1—N192.85 (5)N1—C12—C11123.4 (2)
O1wi—Mn1—N1i87.15 (5)Mn1—O1w—H1w1118 (2)
O2w—Mn1—O2wi180Mn1—O1w—H1w2121 (2)
O2w—Mn1—N187.44 (6)H1w1—O1w—H1w2101 (3)
O2w—Mn1—N1i92.56 (6)Mn1—O2w—H2w1132 (2)
O2wi—Mn1—N192.56 (6)Mn1—O2w—H2w2111 (2)
O2wi—Mn1—N1i87.44 (6)H2w1—O2w—H2w2112 (3)
N1—Mn1—N1i180C4—C3—H3119.7
C8—N1—C12116.2 (2)C2—C3—H3119.7
C8—N1—Mn1118.2 (1)C3—C4—H4119.1
C12—N1—Mn1125.4 (1)C5—C4—H4119.1
O1—C1—O2125.2 (2)C7—C6—H6119.6
O1—C1—C2117.4 (2)C5—C6—H6119.6
O2—C1—C2117.5 (2)C2—C7—H7119.4
C7—C2—C3118.3 (2)C6—C7—H7119.4
C7—C2—C1120.5 (2)N1—C8—H8118.1
C3—C2—C1121.2 (2)C9—C8—H8118.1
C4—C3—C2120.5 (2)C8—C9—H9119.8
C3—C4—C5121.7 (2)C10—C9—H9119.8
C4—C5—C6117.4 (2)C12—C11—H11119.7
C4—C5—C10121.3 (2)C10—C11—H11119.7
C6—C5—C10121.3 (2)N1—C12—H12118.3
C7—C6—C5120.9 (2)C11—C12—H12118.3
O1w—Mn1—N1—C854.4 (2)C10—C5—C6—C7179.9 (2)
O1wi—Mn1—N1—C8125.6 (2)C3—C2—C7—C60.9 (3)
O2w—Mn1—N1—C840.1 (2)C1—C2—C7—C6178.3 (2)
O2wi—Mn1—N1—C8139.9 (2)C5—C6—C7—C20.8 (3)
O1w—Mn1—N1—C12130.7 (2)C12—N1—C8—C91.4 (3)
O1wi—Mn1—N1—C1249.3 (2)Mn1—N1—C8—C9174.0 (2)
O2w—Mn1—N1—C12134.8 (2)N1—C8—C9—C100.2 (3)
O2wi—Mn1—N1—C1245.2 (2)C8—C9—C10—C111.2 (3)
O1—C1—C2—C7164.3 (2)C8—C9—C10—C5178.8 (2)
O2—C1—C2—C714.6 (3)C4—C5—C10—C11174.5 (2)
O1—C1—C2—C314.9 (3)C6—C5—C10—C115.4 (3)
O2—C1—C2—C3166.2 (2)C4—C5—C10—C95.6 (3)
C7—C2—C3—C40.1 (3)C6—C5—C10—C9174.5 (2)
C1—C2—C3—C4179.3 (2)C9—C10—C11—C121.4 (3)
C2—C3—C4—C51.1 (3)C5—C10—C11—C12178.6 (2)
C3—C4—C5—C61.1 (3)C8—N1—C12—C111.2 (3)
C3—C4—C5—C10179.0 (2)Mn1—N1—C12—C11173.8 (2)
C4—C5—C6—C70.2 (3)C10—C11—C12—N10.2 (3)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O1ii0.85 (1)1.81 (1)2.657 (2)174 (3)
O1w—H1w2···O2iii0.85 (1)1.93 (1)2.779 (2)174 (3)
O2w—H2w1···O1iv0.85 (1)1.90 (1)2.757 (2)179 (3)
O2w—H2w2···O2v0.85 (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.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds