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The title complex, [Mn(H2O)6](C7H6NO3)2·2H2O, was synthesized by the reaction of MnCl2·4H2O and (4-oxo-4H-pyrindin-1-yl)acetic acid in aqueous solution. The manganese(II) ion, which lies on a center of symmetry, is octahedrally coordinated by six water molecules [Mn—O = 2.166 (1)–2.177 (1) Å]. A three-dimensional supramolecular framework is formed via O—H...O hydrogen bonds between the anions and cations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804032076/sj6038sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804032076/sj6038Isup2.hkl
Contains datablock I

CCDC reference: 262248

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.032
  • wR factor = 0.085
  • Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 - O3W .. 5.85 su PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C7 H6 N O3
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku Corporation, 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.

Hexaaquamanganese(II) bis[(4-oxo-4H-pyridin-1-yl)acetate] dihydrate top
Crystal data top
[Mn(H2O)6](C7H6NO3)2·2H2OF(000) = 526
Mr = 503.32Dx = 1.517 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 10242 reflections
a = 12.561 (3) Åθ = 3.0–27.5°
b = 12.949 (3) ŵ = 0.67 mm1
c = 6.855 (1) ÅT = 296 K
β = 98.68 (3)°Prism, colorless
V = 1102.2 (4) Å30.39 × 0.26 × 0.19 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2509 independent reflections
Radiation source: fine-focus sealed tube2273 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.2°
ω scansh = 1616
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1616
Tmin = 0.780, Tmax = 0.883l = 88
10259 measured reflections
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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w1/[σ2(Fo2) + (0.047P)2 + 0.3365P]
where P(Fo2 + 2Fc2)/3
2509 reflections(Δ/σ)max < 0.001
166 parametersΔρmax = 0.29 e Å3
12 restraintsΔρmin = 0.34 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.00000.50000.00000.0313 (1)
O1W0.0296 (1)0.4260 (1)0.2719 (2)0.0498 (3)
H1W10.0906 (9)0.4004 (2)0.284 (3)0.075*
H1W20.019 (1)0.392 (2)0.345 (3)0.075*
O2W0.17244 (9)0.48079 (9)0.0791 (2)0.0475 (3)
H2W10.201 (2)0.4217 (9)0.089 (3)0.071*
H2W20.211 (2)0.525 (1)0.148 (3)0.071*
O3W0.01204 (9)0.64785 (8)0.1499 (2)0.0407 (3)
H3W10.023 (2)0.694 (1)0.077 (2)0.061*
H3W20.012 (2)0.648 (2)0.261 (2)0.061*
O4W0.2189 (1)0.8330 (1)0.1817 (3)0.0697 (4)
H4W10.219 (2)0.7675 (9)0.199 (4)0.105*
H4W20.223 (2)0.843 (2)0.058 (2)0.105*
O10.10557 (8)0.80018 (8)0.0420 (2)0.0389 (3)
O20.25982 (8)0.70991 (8)0.0938 (2)0.0412 (3)
O30.71104 (9)0.8799 (1)0.1775 (2)0.0498 (3)
N10.3831 (1)0.88615 (9)0.1402 (2)0.0354 (3)
C10.4464 (1)0.8955 (1)0.3168 (2)0.0417 (4)
H10.41430.90460.42930.050*
C20.5557 (1)0.8920 (1)0.3353 (3)0.0436 (4)
H20.59660.89830.45960.052*
C30.6084 (1)0.8788 (1)0.1665 (2)0.0372 (3)
C40.5383 (1)0.8642 (1)0.0143 (2)0.0402 (3)
H40.56730.85150.12910.048*
C50.4298 (1)0.8683 (1)0.0227 (2)0.0397 (3)
H50.38620.85870.14350.048*
C60.2652 (1)0.8942 (1)0.1207 (3)0.0387 (3)
H6A0.24000.94100.01310.046*
H6B0.24640.92400.24080.046*
C70.2068 (1)0.7911 (1)0.0822 (2)0.0315 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0289 (2)0.0276 (2)0.0359 (2)0.0024 (1)0.0006 (1)0.0003 (1)
O1W0.0412 (6)0.0581 (8)0.0488 (7)0.0004 (5)0.0032 (5)0.0203 (6)
O2W0.0328 (6)0.0345 (6)0.0698 (9)0.0051 (4)0.0100 (5)0.0081 (5)
O3W0.0458 (6)0.0338 (6)0.0420 (6)0.0051 (4)0.0051 (5)0.0029 (5)
O4W0.0714 (9)0.0580 (9)0.0874 (12)0.0149 (7)0.0364 (9)0.0105 (8)
O10.0295 (5)0.0393 (6)0.0468 (6)0.0027 (4)0.0016 (4)0.0004 (5)
O20.0359 (5)0.0300 (5)0.0555 (7)0.0016 (4)0.0001 (5)0.0020 (5)
O30.0313 (6)0.0546 (7)0.0621 (8)0.0045 (5)0.0019 (5)0.0112 (6)
N10.0322 (6)0.0312 (6)0.0422 (7)0.0066 (5)0.0036 (5)0.0034 (5)
C10.0443 (8)0.0449 (8)0.0366 (8)0.0079 (7)0.0078 (6)0.0035 (6)
C20.0424 (8)0.0490 (9)0.0370 (8)0.0065 (7)0.0024 (6)0.0015 (7)
C30.0354 (7)0.0278 (7)0.0474 (9)0.0044 (5)0.0025 (6)0.0037 (6)
C40.0394 (8)0.0408 (8)0.0410 (8)0.0048 (6)0.0080 (6)0.0078 (7)
C50.0393 (8)0.0411 (8)0.0372 (8)0.0060 (6)0.0006 (6)0.0075 (6)
C60.0315 (7)0.0322 (7)0.0523 (9)0.0034 (6)0.0059 (6)0.0026 (6)
C70.0325 (7)0.0323 (7)0.0290 (7)0.0037 (5)0.0027 (5)0.0013 (5)
Geometric parameters (Å, º) top
Mn1—O1W2.177 (1)O3W—H3W20.86 (2)
Mn1—O2W2.166 (1)O4W—H4W10.86 (2)
Mn1—O3W2.167 (1)O4W—H4W20.86 (2)
O1—C71.265 (2)N1—C11.350 (2)
O2—C71.241 (2)N1—C51.358 (2)
O3—C31.280 (2)N1—C61.471 (2)
C1—C21.360 (2)C1—H10.9300
C4—C51.356 (2)C2—C31.427 (2)
Mn1—O1Wi2.177 (1)C2—H20.9300
Mn1—O2Wi2.166 (1)C3—C41.421 (2)
Mn1—O3Wi2.167 (1)C4—H40.9300
O1W—H1W10.85 (2)C5—H50.9300
O1W—H1W20.85 (2)C6—C71.527 (2)
O2W—H2W10.84 (2)C6—H6A0.9700
O2W—H2W20.85 (2)C6—H6B0.9700
O3W—H3W10.86 (2)
O2W—Mn1—O1W91.64 (6)O1—C7—C6113.4 (1)
O2W—Mn1—O1Wi88.36 (6)O2—C7—O1127.2 (1)
O2W—Mn1—O3W89.27 (5)O2—C7—C6119.4 (1)
O2W—Mn1—O3Wi90.73 (5)O3—C3—C2122.5 (2)
O3W—Mn1—O1W89.51 (5)O3—C3—C4122.6 (2)
O3W—Mn1—O1Wi90.49 (5)N1—C1—H1119.0
N1—C6—C7113.9 (1)N1—C1—C2122.0 (2)
O1W—Mn1—O1Wi180.00 (6)N1—C5—H5119.1
O2Wi—Mn1—O1W88.36 (6)N1—C6—H6A108.8
O2Wi—Mn1—O1Wi91.64 (6)N1—C6—H6B108.8
O2Wi—Mn1—O2W180.00 (6)C1—N1—C5118.9 (1)
O2Wi—Mn1—O3Wi89.27 (5)C1—N1—C6121.6 (1)
O2Wi—Mn1—O3W90.73 (5)C1—C2—H2119.5
O3Wi—Mn1—O1W90.49 (5)C1—C2—C3120.9 (2)
O3Wi—Mn1—O1Wi89.51 (5)C2—C1—H1119.0
O3Wi—Mn1—O3W180.00 (6)C3—C2—H2119.5
Mn1—O1W—H1W1122 (2)C3—C4—H4119.4
Mn1—O1W—H1W2122 (2)C4—C3—C2114.9 (1)
Mn1—O2W—H2W1122 (1)C4—C5—N1121.9 (2)
Mn1—O2W—H2W2122 (2)C4—C5—H5119.1
Mn1—O3W—H3W1110.3 (9)C5—N1—C6119.5 (1)
Mn1—O3W—H3W2114 (2)C5—C4—C3121.2 (2)
H1W1—O1W—H1W2109 (1)C5—C4—H4119.4
H2W1—O2W—H2W2111 (1)C7—C6—H6A108.8
H3W1—O3W—H3W2107 (1)C7—C6—H6B108.8
H4W1—O4W—H4W2106 (2)H6A—C6—H6B107.7
O3—C3—C4—C5176.9 (2)C1—C2—C3—C43.4 (2)
N1—C1—C2—C30.4 (3)C2—C3—C4—C53.3 (2)
N1—C6—C7—O28.5 (2)C3—C4—C5—N10.3 (2)
N1—C6—C7—O1171.9 (1)C5—N1—C1—C22.9 (2)
C1—N1—C5—C42.9 (2)C5—N1—C6—C772.9 (2)
C1—N1—C6—C7106.7 (2)C6—N1—C1—C2177.5 (2)
C1—C2—C3—O3176.8 (2)C6—N1—C5—C4177.4 (1)
Symmetry code: (i) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O4Wii0.85 (2)1.88 (1)2.727 (2)175 (2)
O1W—H1W2···O1ii0.85 (2)1.99 (2)2.831 (2)167 (2)
O2W—H2W1···O2i0.84 (2)1.85 (2)2.698 (2)176 (2)
O2W—H2W2···O3iii0.85 (2)1.89 (2)2.728 (2)174 (3)
O3W—H3W1···O10.86 (2)1.84 (2)2.687 (2)171 (2)
O3W—H3W2···O1iv0.86 (2)2.03 (2)2.835 (2)155 (2)
O4W—H4W1···O3iii0.86 (2)2.22 (3)3.007 (2)154 (3)
O4W—H4W2···O3v0.86 (2)1.99 (3)2.804 (2)158 (3)
Symmetry codes: (i) x, y+1, z; (ii) x, y1/2, z+1/2; (iii) x+1, y+3/2, z+1/2; (iv) x, y+3/2, z+1/2; (v) x+1, y, z.
 

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