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The title complex, {(C10H10N2)[Mn(SO4)2(C10H8N2)(H2O)2]·2H2O}n, consists of an anionic one-dimensional chain, diprotonated 4,4′-bipyridine cations and uncoordinated water mol­ecules. In the anionic chain, the Mn atom lies on a center of inversion in an octa­hedral geometry. Hydrogen bonds link the chains into a three-dimensional architecture.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805024268/ng6174sup1.cif
Contains datablocks I, globe

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805024268/ng6174Isup2.hkl
Contains datablock I

CCDC reference: 283965

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.038
  • wR factor = 0.092
  • Data-to-parameter ratio = 11.1

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C20 H26 Mn1 N4 O12 S2 Atom count from _chemical_formula_moiety:C24 H22 Mn1 N4 O12 S2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

catena-Poly[4,4'-bipyridinium [[diaquadisulfatomanganate(II)]-µ-4,4'- bipyridine-κ2N:N'] dihydrate] top
Crystal data top
(C10H10N2)[Mn(SO4)2(C10H8N2)(H2O)2]·2H2OZ = 1
Mr = 633.51F(000) = 327
Triclinic, P1Dx = 1.711 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 6.9619 (8) ÅCell parameters from 3372 reflections
b = 9.3723 (11) Åθ = 2.3–28.1°
c = 9.9791 (11) ŵ = 0.78 mm1
α = 74.900 (2)°T = 295 K
β = 89.418 (2)°Plate, pale yellow
γ = 78.241 (2)°0.43 × 0.17 × 0.15 mm
V = 614.82 (12) Å3
Data collection top
Bruker APEX area-detector
diffractometer
2144 independent reflections
Radiation source: fine-focus sealed tube2101 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.014
φ and ω scansθmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 88
Tmin = 0.730, Tmax = 0.892k = 1111
4433 measured reflectionsl = 1111
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.092H-atom parameters constrained
S = 1.17 w = 1/[σ2(Fo2) + (0.0409P)2 + 0.605P]
where P = (Fo2 + 2Fc2)/3
2144 reflections(Δ/σ)max < 0.001
193 parametersΔρmax = 0.46 e Å3
7 restraintsΔρmin = 0.44 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
Mn11.00001.00001.00000.01881 (16)
S10.71399 (9)0.84489 (7)0.82931 (6)0.02184 (17)
O10.7601 (3)0.9168 (2)0.93698 (19)0.0289 (4)
O20.8678 (3)0.8447 (2)0.7283 (2)0.0351 (5)
O30.6994 (4)0.6881 (2)0.8962 (2)0.0428 (5)
O40.5230 (3)0.9281 (3)0.7612 (2)0.0427 (5)
O50.8088 (3)1.1475 (2)1.10973 (19)0.0289 (4)
O60.2878 (4)0.9321 (2)0.5347 (2)0.0471 (6)
N10.9692 (3)1.2009 (2)0.8004 (2)0.0236 (5)
N20.4119 (3)0.3750 (3)0.8512 (2)0.0301 (5)
C10.9458 (4)1.3450 (3)0.8065 (3)0.0250 (5)
H10.92261.36540.89230.030*
C20.9541 (4)1.4644 (3)0.6930 (3)0.0247 (5)
H20.93471.56220.70310.030*
C30.9918 (3)1.4379 (3)0.5627 (2)0.0203 (5)
C41.0115 (4)1.2890 (3)0.5558 (3)0.0251 (5)
H41.03361.26530.47130.030*
C50.9984 (4)1.1772 (3)0.6740 (3)0.0258 (5)
H51.01041.07910.66590.031*
C60.4619 (4)0.2738 (3)0.7779 (3)0.0308 (6)
H60.47240.17160.82080.037*
C70.4980 (4)0.3196 (3)0.6396 (3)0.0277 (6)
H70.53280.24880.58880.033*
C80.4822 (4)0.4732 (3)0.5754 (3)0.0250 (5)
C90.4313 (4)0.5744 (3)0.6562 (3)0.0321 (6)
H90.42120.67730.61670.039*
C100.3960 (4)0.5232 (3)0.7936 (3)0.0337 (6)
H100.36090.59130.84720.040*
H5A0.707 (3)1.120 (4)1.146 (3)0.050*
H6A0.367 (4)0.954 (3)0.588 (3)0.050*
H5B0.880 (4)1.162 (4)1.171 (2)0.050*
H6B0.255 (5)1.008 (2)0.464 (2)0.050*
H2A0.379 (5)0.345 (4)0.9400 (15)0.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0219 (3)0.0180 (3)0.0166 (3)0.0058 (2)0.00041 (19)0.0034 (2)
S10.0256 (3)0.0250 (3)0.0173 (3)0.0100 (3)0.0018 (2)0.0061 (2)
O10.0268 (9)0.0374 (10)0.0284 (10)0.0118 (8)0.0028 (7)0.0154 (8)
O20.0384 (11)0.0452 (12)0.0291 (10)0.0180 (9)0.0126 (8)0.0159 (9)
O30.0714 (15)0.0310 (11)0.0338 (11)0.0264 (11)0.0186 (10)0.0108 (9)
O40.0329 (11)0.0589 (14)0.0351 (11)0.0071 (10)0.0065 (9)0.0118 (10)
O50.0266 (10)0.0324 (10)0.0286 (10)0.0060 (8)0.0039 (8)0.0098 (8)
O60.0662 (16)0.0361 (12)0.0367 (12)0.0100 (11)0.0106 (11)0.0053 (10)
N10.0269 (11)0.0218 (11)0.0203 (11)0.0057 (9)0.0009 (8)0.0019 (8)
N20.0324 (12)0.0319 (12)0.0239 (11)0.0082 (10)0.0029 (9)0.0029 (10)
C10.0304 (13)0.0269 (13)0.0180 (12)0.0071 (11)0.0016 (10)0.0058 (10)
C20.0306 (14)0.0191 (12)0.0248 (13)0.0056 (10)0.0021 (10)0.0061 (10)
C30.0189 (12)0.0207 (12)0.0196 (12)0.0043 (9)0.0008 (9)0.0023 (10)
C40.0323 (14)0.0230 (13)0.0206 (12)0.0049 (11)0.0021 (10)0.0074 (10)
C50.0333 (14)0.0188 (12)0.0238 (13)0.0060 (11)0.0002 (11)0.0025 (10)
C60.0336 (14)0.0241 (13)0.0311 (14)0.0059 (11)0.0017 (11)0.0013 (11)
C70.0288 (13)0.0240 (13)0.0298 (14)0.0049 (11)0.0008 (11)0.0067 (11)
C80.0209 (12)0.0260 (13)0.0274 (14)0.0065 (10)0.0014 (10)0.0044 (10)
C90.0428 (16)0.0237 (13)0.0281 (14)0.0080 (12)0.0025 (12)0.0031 (11)
C100.0447 (17)0.0292 (14)0.0301 (15)0.0101 (12)0.0045 (12)0.0112 (12)
Geometric parameters (Å, º) top
Mn1—O1i2.1453 (17)C1—C21.380 (3)
Mn1—O12.1453 (17)C1—H10.9300
Mn1—O5i2.2117 (18)C2—C31.399 (4)
Mn1—O52.2117 (18)C2—H20.9300
Mn1—N1i2.334 (2)C3—C41.394 (4)
Mn1—N12.334 (2)C3—C3ii1.491 (5)
S1—O11.4776 (18)C4—C51.375 (4)
S1—O21.4629 (19)C4—H40.9300
S1—O31.471 (2)C5—H50.9300
S1—O41.469 (2)C6—C71.371 (4)
O5—H5A0.846 (10)C6—H60.9300
O5—H5B0.85 (3)C7—C81.397 (4)
O6—H6A0.86 (3)C7—H70.9300
O6—H6B0.856 (10)C8—C91.390 (4)
N1—C51.344 (3)C8—C8iii1.493 (5)
N1—C11.344 (3)C9—C101.367 (4)
N2—C61.333 (4)C9—H90.9300
N2—C101.340 (4)C10—H100.9300
N2—H2A0.899 (10)
O1i—Mn1—O1180.0C10—N2—H2A118 (2)
O1i—Mn1—O5i93.15 (7)N1—C1—C2123.9 (2)
O1—Mn1—O5i86.85 (7)N1—C1—H1118.1
O1i—Mn1—O586.85 (7)C2—C1—H1118.1
O1—Mn1—O593.15 (7)C1—C2—C3119.8 (2)
O5i—Mn1—O5180.000 (1)C1—C2—H2120.1
O1i—Mn1—N1i93.83 (7)C3—C2—H2120.1
O1—Mn1—N1i86.17 (7)C4—C3—C2116.3 (2)
O5i—Mn1—N1i90.22 (7)C4—C3—C3ii121.7 (3)
O5—Mn1—N1i89.78 (7)C2—C3—C3ii122.0 (3)
O1i—Mn1—N186.17 (7)C5—C4—C3120.0 (2)
O1—Mn1—N193.83 (7)C5—C4—H4120.0
O5i—Mn1—N189.78 (7)C3—C4—H4120.0
O5—Mn1—N190.22 (7)N1—C5—C4124.0 (2)
N1i—Mn1—N1180.000 (1)N1—C5—H5118.0
O2—S1—O4110.94 (12)C4—C5—H5118.0
O2—S1—O3109.11 (12)N2—C6—C7120.4 (2)
O4—S1—O3108.75 (14)N2—C6—H6119.8
O2—S1—O1110.66 (11)C7—C6—H6119.8
O4—S1—O1108.30 (12)C6—C7—C8119.7 (3)
O3—S1—O1109.04 (11)C6—C7—H7120.1
S1—O1—Mn1138.29 (11)C8—C7—H7120.1
Mn1—O5—H5A118 (2)C9—C8—C7117.9 (2)
Mn1—O5—H5B107 (2)C9—C8—C8iii121.1 (3)
H5A—O5—H5B109.6 (16)C7—C8—C8iii121.0 (3)
H6A—O6—H6B108.0 (16)C10—C9—C8120.2 (2)
C5—N1—C1116.0 (2)C10—C9—H9119.9
C5—N1—Mn1121.38 (16)C8—C9—H9119.9
C1—N1—Mn1122.11 (16)N2—C10—C9120.1 (3)
C6—N2—C10121.7 (2)N2—C10—H10119.9
C6—N2—H2A120 (2)C9—C10—H10119.9
O2—S1—O1—Mn18.2 (2)N1—C1—C2—C31.0 (4)
O4—S1—O1—Mn1129.96 (17)C1—C2—C3—C42.4 (4)
O3—S1—O1—Mn1111.86 (18)C1—C2—C3—C3ii178.2 (3)
O5i—Mn1—O1—S121.35 (18)C2—C3—C4—C51.5 (4)
O5—Mn1—O1—S1158.65 (18)C3ii—C3—C4—C5179.1 (3)
N1i—Mn1—O1—S1111.78 (18)C1—N1—C5—C42.3 (4)
N1—Mn1—O1—S168.22 (18)Mn1—N1—C5—C4169.8 (2)
O1i—Mn1—N1—C5116.2 (2)C3—C4—C5—N10.8 (4)
O1—Mn1—N1—C563.8 (2)C10—N2—C6—C70.3 (4)
O5i—Mn1—N1—C523.0 (2)N2—C6—C7—C80.0 (4)
O5—Mn1—N1—C5157.0 (2)C6—C7—C8—C90.5 (4)
O1i—Mn1—N1—C155.39 (19)C6—C7—C8—C8iii179.1 (3)
O1—Mn1—N1—C1124.61 (19)C7—C8—C9—C100.8 (4)
O5i—Mn1—N1—C1148.6 (2)C8iii—C8—C9—C10178.9 (3)
O5—Mn1—N1—C131.4 (2)C6—N2—C10—C90.0 (4)
C5—N1—C1—C21.3 (4)C8—C9—C10—N20.5 (4)
Mn1—N1—C1—C2170.73 (19)
Symmetry codes: (i) x+2, y+2, z+2; (ii) x+2, y+3, z+1; (iii) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6A···O40.86 (3)1.98 (3)2.792 (3)156 (3)
O5—H5A···O4iv0.85 (1)1.92 (1)2.762 (3)174 (3)
O5—H5B···O2i0.85 (3)2.01 (2)2.809 (3)156 (3)
O6—H6B···O2v0.86 (1)2.12 (1)2.952 (3)164 (3)
N2—H2A···O3vi0.90 (1)1.69 (1)2.584 (3)172 (3)
Symmetry codes: (i) x+2, y+2, z+2; (iv) x+1, y+2, z+2; (v) x+1, y+2, z+1; (vi) x+1, y+1, z+2.
 

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