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The title compound, (C5H6N)[Mn(C7H4O2)2(C5H5N)(H2O)], is a mononuclear manganese complex in which the Mn atom is six-coordinated by two carboxylate O atoms and two hydr­oxy O atoms of two salicylates, one O atom of water and one N atom of pyridine.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807015267/cs2025sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807015267/cs2025Isup2.hkl
Contains datablock I

CCDC reference: 650591

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C)= 0.004 Å
  • R factor = 0.048
  • wR factor = 0.122
  • Data-to-parameter ratio = 15.7

checkCIF/PLATON results

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Computing details top

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

Pyridinium aquapyridinebis(salicylato-κ2O,O')manganese(III) top
Crystal data top
(C5H6N)[Mn(C7H4O2)2(C5H5N)(H2O)]F(000) = 1040
Mr = 504.37Dx = 1.533 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P2ynCell parameters from 4113 reflections
a = 12.0499 (9) Åθ = 2.2–27.5°
b = 11.3964 (7) ŵ = 0.65 mm1
c = 16.4446 (11) ÅT = 295 K
β = 104.579 (2)°Prism, dark brown
V = 2185.5 (3) Å30.3 × 0.2 × 0.1 mm
Z = 4
Data collection top
Rigaku MERCURY CCD
diffractometer
5015 independent reflections
Radiation source: fine-focus sealed tube3770 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.040
ω scansθmax = 27.5°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1215
Tmin = 0.808, Tmax = 1.000k = 1412
16400 measured reflectionsl = 2119
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)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.122H atoms treated by a mixture of independent and constrained refinement
S = 1.08 w = 1/[σ2(Fo2) + (0.0591P)2 + 0.2983P]
where P = (Fo2 + 2Fc2)/3
5015 reflections(Δ/σ)max = 0.001
319 parametersΔρmax = 0.35 e Å3
0 restraintsΔρmin = 0.35 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn0.73667 (3)0.81871 (3)0.98464 (2)0.03360 (13)
O10.78748 (15)0.82648 (15)1.10238 (10)0.0451 (4)
O20.89258 (14)0.81669 (13)0.97417 (10)0.0382 (4)
O31.07537 (14)0.85439 (15)1.00196 (11)0.0459 (4)
O40.68969 (14)0.80995 (14)0.86739 (10)0.0386 (4)
O50.58054 (14)0.81959 (14)0.99278 (11)0.0419 (4)
O60.39422 (16)0.84936 (16)0.95298 (14)0.0571 (5)
O70.73164 (18)1.01470 (17)0.97321 (13)0.0538 (5)
C10.8891 (2)0.8647 (2)1.14617 (14)0.0363 (5)
C20.9006 (2)0.8895 (2)1.23191 (15)0.0461 (6)
H2A0.83660.87951.25510.055*
C31.0026 (3)0.9280 (2)1.28206 (15)0.0540 (7)
H3A1.00850.94261.33990.065*
C41.0973 (3)0.9459 (2)1.25041 (16)0.0547 (7)
H4A1.16730.97411.28560.066*
C51.0881 (2)0.9221 (2)1.16692 (16)0.0438 (6)
H5A1.15280.93381.14470.053*
C60.9853 (2)0.88076 (18)1.11365 (14)0.0342 (5)
C70.98561 (19)0.85043 (18)1.02654 (14)0.0326 (5)
C80.5944 (2)0.8604 (2)0.82185 (14)0.0362 (5)
C90.5906 (2)0.8885 (2)0.73793 (15)0.0487 (6)
H9A0.65520.87250.71640.058*
C100.4947 (3)0.9386 (3)0.68677 (18)0.0612 (8)
H10A0.49330.95570.63000.073*
C110.4000 (3)0.9648 (3)0.71645 (18)0.0620 (8)
H11A0.33461.00120.68090.074*
C120.4019 (2)0.9376 (2)0.79782 (18)0.0516 (7)
H12A0.33670.95490.81830.062*
C130.4978 (2)0.88459 (19)0.85187 (15)0.0375 (5)
C140.4893 (2)0.85055 (19)0.93675 (16)0.0394 (6)
C150.6636 (2)0.5543 (2)1.02244 (17)0.0489 (6)
H15A0.60890.59811.04250.059*
C160.6601 (3)0.4340 (2)1.02669 (18)0.0562 (7)
H16A0.60380.39601.04880.067*
C170.7390 (3)0.3696 (3)0.99850 (17)0.0556 (7)
H17A0.73870.28631.00060.067*
C180.8181 (3)0.4285 (2)0.96733 (18)0.0571 (7)
H18A0.87430.38670.94770.069*
C190.8152 (2)0.5494 (2)0.96471 (16)0.0497 (7)
H19A0.87030.58930.94240.060*
C201.1134 (3)0.7948 (3)0.8006 (2)0.0605 (8)
H20A1.18570.81960.83420.073*
C211.1028 (3)0.7619 (3)0.7205 (2)0.0658 (9)
H21A1.16700.76560.69690.079*
C220.9997 (3)0.7233 (3)0.67344 (18)0.0636 (9)
H22A0.99220.69790.61730.076*
C230.9066 (3)0.7210 (3)0.70732 (19)0.0667 (9)
H23A0.83420.69410.67510.080*
C240.9201 (3)0.7585 (3)0.78877 (19)0.0597 (8)
H24A0.85650.75970.81310.072*
N10.73941 (17)0.61282 (18)0.99179 (12)0.0402 (5)
N21.0221 (2)0.7927 (2)0.83277 (16)0.0541 (6)
H7B0.799 (3)1.054 (3)0.9837 (19)0.074 (10)*
H7A0.686 (3)1.053 (3)1.0003 (19)0.075 (10)*
H2B1.033 (4)0.817 (3)0.890 (3)0.127 (16)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn0.0301 (2)0.0432 (2)0.0303 (2)0.00304 (15)0.01285 (15)0.00283 (14)
O10.0374 (10)0.0698 (12)0.0308 (9)0.0105 (8)0.0139 (7)0.0052 (8)
O20.0300 (9)0.0533 (10)0.0344 (9)0.0061 (7)0.0141 (7)0.0086 (7)
O30.0332 (10)0.0598 (11)0.0488 (10)0.0068 (8)0.0181 (8)0.0108 (8)
O40.0317 (9)0.0529 (10)0.0324 (9)0.0045 (7)0.0101 (7)0.0030 (7)
O50.0336 (9)0.0536 (10)0.0427 (10)0.0013 (7)0.0178 (8)0.0040 (7)
O60.0390 (11)0.0579 (11)0.0854 (15)0.0042 (9)0.0361 (10)0.0076 (10)
O70.0470 (12)0.0447 (11)0.0794 (14)0.0085 (9)0.0339 (11)0.0129 (9)
C10.0417 (14)0.0361 (12)0.0301 (12)0.0011 (10)0.0073 (10)0.0003 (9)
C20.0513 (17)0.0554 (16)0.0327 (13)0.0029 (12)0.0126 (12)0.0002 (11)
C30.070 (2)0.0631 (18)0.0251 (12)0.0018 (14)0.0047 (13)0.0017 (11)
C40.0535 (19)0.0618 (18)0.0403 (15)0.0108 (13)0.0040 (13)0.0004 (12)
C50.0364 (14)0.0468 (14)0.0455 (15)0.0038 (11)0.0055 (11)0.0023 (11)
C60.0359 (13)0.0327 (12)0.0336 (12)0.0009 (9)0.0076 (10)0.0023 (9)
C70.0305 (12)0.0301 (11)0.0393 (13)0.0003 (9)0.0126 (10)0.0008 (9)
C80.0348 (13)0.0357 (12)0.0356 (13)0.0052 (10)0.0045 (10)0.0024 (9)
C90.0478 (17)0.0616 (17)0.0360 (14)0.0000 (12)0.0093 (12)0.0005 (11)
C100.062 (2)0.076 (2)0.0396 (15)0.0053 (15)0.0018 (14)0.0043 (13)
C110.0500 (19)0.0692 (19)0.0546 (18)0.0062 (15)0.0097 (14)0.0070 (15)
C120.0356 (15)0.0478 (15)0.0692 (19)0.0007 (11)0.0088 (13)0.0008 (13)
C130.0320 (13)0.0330 (12)0.0469 (14)0.0036 (9)0.0086 (11)0.0005 (10)
C140.0346 (13)0.0305 (12)0.0570 (16)0.0022 (9)0.0188 (12)0.0023 (10)
C150.0412 (15)0.0529 (16)0.0535 (16)0.0019 (12)0.0138 (13)0.0001 (12)
C160.0526 (18)0.0515 (17)0.0655 (19)0.0111 (13)0.0167 (15)0.0068 (13)
C170.067 (2)0.0420 (15)0.0549 (18)0.0033 (13)0.0096 (15)0.0006 (12)
C180.065 (2)0.0502 (17)0.0613 (18)0.0067 (13)0.0252 (16)0.0001 (13)
C190.0553 (18)0.0456 (15)0.0513 (16)0.0026 (12)0.0194 (14)0.0032 (12)
C200.059 (2)0.0655 (19)0.0599 (19)0.0000 (14)0.0195 (16)0.0086 (14)
C210.072 (2)0.071 (2)0.066 (2)0.0186 (17)0.0398 (18)0.0157 (16)
C220.094 (3)0.0613 (18)0.0424 (16)0.0114 (17)0.0290 (17)0.0040 (13)
C230.066 (2)0.073 (2)0.0567 (19)0.0052 (16)0.0069 (17)0.0001 (15)
C240.060 (2)0.071 (2)0.0579 (19)0.0125 (16)0.0321 (16)0.0157 (15)
N10.0386 (12)0.0439 (12)0.0366 (11)0.0012 (9)0.0066 (9)0.0016 (8)
N20.0702 (19)0.0531 (14)0.0428 (13)0.0072 (12)0.0210 (13)0.0018 (10)
Geometric parameters (Å, º) top
Mn—O41.8705 (16)C9—H9A0.9500
Mn—O11.8800 (16)C10—C111.382 (4)
Mn—O51.9194 (16)C10—H10A0.9500
Mn—O21.9294 (16)C11—C121.368 (4)
Mn—O21.9294 (16)C11—H11A0.9500
Mn—O72.241 (2)C12—C131.405 (4)
Mn—N12.349 (2)C12—H12A0.9500
O1—C11.328 (3)C13—C141.477 (3)
O2—C71.288 (3)C15—N11.328 (3)
O3—C71.247 (3)C15—C161.375 (4)
O4—C81.334 (3)C15—H15A0.9500
O5—C141.293 (3)C16—C171.370 (4)
O6—C141.240 (3)C16—H16A0.9500
O7—H7B0.90 (3)C17—C181.367 (4)
O7—H7A0.90 (3)C17—H17A0.9500
C1—C61.405 (3)C18—C191.378 (4)
C1—C21.410 (3)C18—H18A0.9500
C2—C31.368 (4)C19—N11.327 (3)
C2—H2A0.9500C19—H19A0.9500
C3—C41.384 (4)C20—N21.336 (4)
C3—H3A0.9500C20—C211.344 (4)
C4—C51.376 (3)C20—H20A0.9500
C4—H4A0.9500C21—C221.361 (5)
C5—C61.407 (3)C21—H21A0.9500
C5—H5A0.9500C22—C231.373 (4)
C6—C71.475 (3)C22—H22A0.9500
C7—O31.247 (3)C23—C241.376 (4)
C7—O21.288 (3)C23—H23A0.9500
C8—C131.401 (3)C24—N21.318 (4)
C8—C91.406 (3)C24—H24A0.9500
C9—C101.372 (4)N2—H2B0.95 (4)
O4—Mn—O1178.62 (7)C9—C10—C11121.1 (3)
O4—Mn—O591.41 (7)C9—C10—H10A119.4
O1—Mn—O589.93 (7)C11—C10—H10A119.4
O4—Mn—O287.49 (7)C12—C11—C10119.0 (3)
O1—Mn—O291.17 (7)C12—C11—H11A120.5
O5—Mn—O2178.85 (7)C10—C11—H11A120.5
O4—Mn—O788.39 (7)C11—C12—C13121.7 (3)
O1—Mn—O791.97 (8)C11—C12—H12A119.2
O5—Mn—O789.68 (7)C13—C12—H12A119.2
O2—Mn—O790.62 (7)C8—C13—C12119.1 (2)
O4—Mn—N189.72 (7)C8—C13—C14122.9 (2)
O1—Mn—N189.93 (7)C12—C13—C14117.9 (2)
O5—Mn—N190.20 (7)O6—C14—O5120.6 (2)
O2—Mn—N189.47 (7)O6—C14—C13119.6 (2)
O7—Mn—N1178.10 (7)O5—C14—C13119.7 (2)
C1—O1—Mn126.20 (14)N1—C15—C16123.6 (3)
C7—O2—Mn129.76 (14)N1—C15—H15A118.2
C8—O4—Mn123.39 (14)C16—C15—H15A118.2
C8—O4—H24A124.3C17—C16—C15118.9 (3)
Mn—O4—H24A108.9C17—C16—H16A120.5
C14—O5—Mn128.63 (15)C15—C16—H16A120.5
Mn—O7—H7B118 (2)C18—C17—C16118.2 (3)
Mn—O7—H7A117 (2)C18—C17—H17A120.9
H7B—O7—H7A107 (3)C16—C17—H17A120.9
O1—C1—C6124.9 (2)C17—C18—C19119.3 (3)
O1—C1—C2116.9 (2)C17—C18—H18A120.4
C6—C1—C2118.2 (2)C19—C18—H18A120.4
C3—C2—C1120.9 (3)N1—C19—C18123.2 (3)
C3—C2—H2A119.5N1—C19—H19A118.4
C1—C2—H2A119.5C18—C19—H19A118.4
C2—C3—C4121.4 (2)N2—C20—C21119.9 (3)
C2—C3—H3A119.3N2—C20—H20A120.0
C4—C3—H3A119.3C21—C20—H20A120.0
C5—C4—C3118.6 (3)C20—C21—C22119.7 (3)
C5—C4—H4A120.7C20—C21—H21A120.1
C3—C4—H4A120.7C22—C21—H21A120.1
C4—C5—C6121.6 (3)C21—C22—C23119.8 (3)
C4—C5—H5A119.2C21—C22—H22A120.1
C6—C5—H5A119.2C23—C22—H22A120.1
C1—C6—C5119.2 (2)C22—C23—C24118.7 (3)
C1—C6—C7122.9 (2)C22—C23—H23A120.6
C5—C6—C7117.8 (2)C24—C23—H23A120.6
O3—C7—O2118.3 (2)N2—C24—C23119.5 (3)
O3—C7—C6121.4 (2)N2—C24—H24A120.3
O2—C7—C6120.3 (2)C23—C24—H24A120.3
O4—C8—C13124.1 (2)C15—N1—C19116.8 (2)
O4—C8—C9117.4 (2)C15—N1—Mn121.18 (18)
C13—C8—C9118.5 (2)C19—N1—Mn121.97 (17)
C10—C9—C8120.7 (3)C24—N2—C20122.3 (3)
C10—C9—H9A119.6C24—N2—H2B121 (3)
C8—C9—H9A119.6C20—N2—H2B117 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7B···O3i0.90 (3)1.81 (3)2.706 (3)173 (3)
O7—H7A···O6ii0.90 (3)1.77 (3)2.665 (3)170 (3)
N2—H2B···O30.95 (4)1.84 (4)2.783 (3)172 (4)
C24—H24A···O40.952.463.396 (3)167
C21—H21A···O1iii0.952.603.452 (3)150
Symmetry codes: (i) x+2, y+2, z+2; (ii) x+1, y+2, z+2; (iii) x+1/2, y+3/2, z1/2.
 

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