Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The cystal structure of the title compound, [Mn(C10H8N2)(H2O)4]n[Mn(C9H6O5)2(H2O)2]n·2nH2O, is an unusual example of a compound displaying separated chain motifs for both the cationic and anionic portions. The cations are bridged into chains by the N-heterocycle, while the anions are bridged by pairs of dicarboxyl­ate groups. In the cationic chain, the Mn atom and the N-heterocycle lie on centers of inversion. The cationic and anionic chains inter­act via a three-dimensional network of O—H...O hydrogen bonds, which involve the uncoordinated water mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805031910/cv6586sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805031910/cv6586Isup2.hkl
Contains datablock I

CCDC reference: 289704

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.052
  • wR factor = 0.136
  • Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.97 PLAT417_ALERT_2_C Short Inter D-H..H-D H3W2 .. H4W1 .. 2.12 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8 PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 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 3 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 2 ALERT type 4 Improvement, methodology, query or suggestion
checkCIF publication errors
Alert level A PUBL023_ALERT_1_A There is a mismatched ^ on line 154 the cationic {[Mn(C~10~H~8~N~2~)(H~2~O)~4~Mn]^2+}~n~ chain, the Mn atom and the If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: RAPID-AUTO (Rigaku, 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.

catena-Poly[tetraaquamanganese(II)-µ-4,4'-bipyridine] catena-poly[diaquamanganate(II)-di-µ-4-carboxyphenoxyacetato] dihydrate top
Crystal data top
[Mn(C10H8N2)(H2O)4][Mn(C9H6O5)2(H2O)2]·2H2OZ = 1
Mr = 798.47F(000) = 412
Triclinic, P1Dx = 1.638 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.688 (2) ÅCell parameters from 6308 reflections
b = 10.163 (2) Åθ = 3.1–27.5°
c = 10.797 (2) ŵ = 0.87 mm1
α = 94.08 (3)°T = 295 K
β = 101.01 (3)°Prism, colorless
γ = 100.46 (3)°0.34 × 0.26 × 0.18 mm
V = 809.4 (3) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
3581 independent reflections
Radiation source: fine-focus sealed tube2567 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.044
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 99
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1313
Tmin = 0.757, Tmax = 0.860l = 014
6804 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)] = 0.052Hydrogen site location: difference Fourier map
wR(F2) = 0.136H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0602P)2 + 0.8256P]
where P = (Fo2 + 2Fc2)/3
3581 reflections(Δ/σ)max = 0.001
261 parametersΔρmax = 0.49 e Å3
8 restraintsΔρmin = 0.67 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.50000.50000.50000.0280 (2)
Mn20.00000.50001.00000.0285 (2)
O10.0672 (3)0.6088 (2)0.8310 (2)0.0350 (6)
O20.0333 (3)0.6016 (3)0.6519 (2)0.0410 (6)
O30.4536 (3)1.1873 (2)0.8933 (2)0.0406 (6)
O40.6383 (3)1.4624 (2)1.1312 (2)0.0368 (6)
O50.7252 (3)1.3919 (2)0.9574 (2)0.0341 (6)
O1w0.2471 (3)0.5801 (3)0.4818 (3)0.0351 (6)
O2w0.4249 (3)0.4573 (3)0.2964 (3)0.0419 (7)
O3w0.0676 (4)0.6567 (3)1.1214 (3)0.0386 (6)
O4w0.2645 (4)0.7645 (3)0.2788 (3)0.0482 (7)
N10.3337 (4)0.2953 (3)0.5123 (3)0.0335 (7)
C10.2211 (6)0.2843 (4)0.5917 (4)0.047 (1)
C20.0897 (6)0.1716 (4)0.5893 (4)0.046 (1)
C30.0704 (4)0.0615 (3)0.5025 (3)0.031 (1)
C40.1906 (5)0.0706 (4)0.4220 (4)0.048 (1)
C50.3166 (5)0.1880 (4)0.4301 (4)0.046 (1)
C60.0305 (4)0.6601 (3)0.7577 (3)0.029 (1)
C70.1435 (4)0.7992 (3)0.7976 (3)0.029 (1)
C80.1346 (5)0.8729 (3)0.9076 (3)0.034 (1)
C90.2351 (5)1.0034 (4)0.9445 (4)0.035 (1)
C100.3492 (4)1.0607 (3)0.8686 (3)0.033 (1)
C110.3616 (5)0.9874 (4)0.7586 (4)0.038 (1)
C120.2582 (5)0.8581 (4)0.7223 (4)0.036 (1)
C130.4641 (4)1.2628 (3)1.0114 (3)0.033 (1)
C140.6207 (4)1.3827 (3)1.0338 (3)0.028 (1)
H1w10.213 (6)0.599 (5)0.550 (3)0.06 (2)*
H1w20.163 (4)0.523 (3)0.433 (3)0.05 (1)*
H2w10.314 (2)0.445 (5)0.259 (4)0.07 (2)*
H2w20.493 (6)0.456 (5)0.243 (4)0.08 (2)*
H3w10.155 (5)0.612 (5)1.148 (5)0.09 (2)*
H3w20.021 (4)0.682 (5)1.184 (3)0.07 (2)*
H4w10.306 (8)0.742 (6)0.214 (4)0.10 (2)*
H4w20.284 (9)0.718 (6)0.340 (5)0.12 (3)*
H10.23140.35660.65230.056*
H20.01360.16990.64680.055*
H40.18670.00160.36300.057*
H50.39510.19220.37410.055*
H80.05920.83450.95880.041*
H90.22601.05131.01890.043*
H110.43951.02470.70860.045*
H120.26570.81060.64730.043*
H13a0.48141.20621.07950.040*
H13b0.35191.29391.01100.040*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0233 (3)0.0270 (4)0.0320 (4)0.0052 (3)0.0100 (3)0.0053 (3)
Mn20.0234 (3)0.0297 (4)0.0313 (4)0.0020 (3)0.0100 (3)0.0037 (3)
O10.028 (1)0.038 (1)0.036 (1)0.006 (1)0.010 (1)0.009 (1)
O20.038 (1)0.045 (2)0.034 (2)0.010 (1)0.013 (1)0.002 (1)
O30.044 (1)0.033 (1)0.041 (2)0.013 (1)0.016 (1)0.000 (1)
O40.031 (1)0.039 (1)0.037 (1)0.006 (1)0.014 (1)0.002 (1)
O50.026 (1)0.038 (1)0.036 (1)0.005 (1)0.013 (1)0.003 (1)
O1w0.028 (1)0.035 (1)0.041 (2)0.004 (1)0.013 (1)0.002 (1)
O2w0.027 (1)0.065 (2)0.030 (1)0.003 (1)0.011 (1)0.003 (1)
O3w0.035 (1)0.041 (2)0.040 (2)0.004 (1)0.013 (1)0.000 (1)
O4w0.045 (2)0.049 (2)0.050 (2)0.005 (1)0.014 (2)0.004 (2)
N10.030 (1)0.032 (2)0.038 (2)0.003 (1)0.013 (1)0.007 (1)
C10.056 (2)0.034 (2)0.048 (2)0.014 (2)0.029 (2)0.007 (2)
C20.053 (2)0.032 (2)0.053 (3)0.012 (2)0.032 (2)0.005 (2)
C30.029 (2)0.027 (2)0.034 (2)0.003 (1)0.009 (1)0.006 (1)
C40.051 (2)0.030 (2)0.062 (3)0.011 (2)0.033 (2)0.007 (2)
C50.041 (2)0.036 (2)0.062 (3)0.005 (2)0.034 (2)0.002 (2)
C60.020 (1)0.034 (2)0.031 (2)0.002 (1)0.003 (1)0.008 (2)
C70.024 (2)0.029 (2)0.031 (2)0.002 (1)0.004 (1)0.008 (1)
C80.030 (2)0.033 (2)0.039 (2)0.001 (2)0.014 (2)0.007 (2)
C90.032 (2)0.034 (2)0.041 (2)0.001 (2)0.014 (2)0.004 (2)
C100.029 (2)0.026 (2)0.039 (2)0.004 (1)0.007 (2)0.005 (1)
C110.038 (2)0.038 (2)0.037 (2)0.003 (2)0.015 (2)0.008 (2)
C120.035 (2)0.037 (2)0.035 (2)0.000 (2)0.010 (2)0.005 (2)
C130.029 (2)0.030 (2)0.040 (2)0.003 (1)0.013 (2)0.007 (2)
C140.022 (2)0.029 (2)0.034 (2)0.003 (1)0.005 (1)0.009 (1)
Geometric parameters (Å, º) top
Mn1—O1w2.221 (3)C7—C81.378 (5)
Mn1—O1wi2.221 (3)C7—C121.396 (5)
Mn1—O2w2.155 (3)C8—C91.397 (5)
Mn1—O2wi2.155 (3)C9—C101.393 (5)
Mn1—N12.262 (3)C10—C111.384 (5)
Mn1—N1i2.262 (3)C11—C121.393 (5)
Mn2—O12.226 (2)C13—C141.519 (4)
Mn2—O1ii2.226 (2)O1w—H1w10.85 (3)
Mn2—O5iii2.144 (2)O1w—H1w20.85 (3)
Mn2—O5iv2.144 (2)O2w—H2w10.85 (5)
Mn2—O3w2.188 (3)O2w—H2w20.84 (5)
Mn2—O3wii2.188 (3)O3w—H3w10.84 (5)
O1—C61.268 (4)O3w—H3w20.84 (5)
O2—C61.255 (4)O4w—H4w10.85 (5)
O3—C101.365 (4)O4w—H4w20.85 (5)
O3—C131.421 (4)C1—H10.93
O4—C141.251 (4)C2—H20.93
O5—C141.254 (4)C4—H40.93
N1—C51.326 (5)C5—H50.93
N1—C11.326 (5)C8—H80.93
C1—C21.378 (5)C9—H90.93
C2—C31.374 (5)C11—H110.93
C3—C41.380 (5)C12—H120.93
C3—C3v1.488 (6)C13—H13a0.97
C4—C51.379 (5)C13—H13b0.97
C6—C71.504 (5)
O1w—Mn1—O1wi180C8—C7—C12118.2 (3)
O1w—Mn1—O2w85.0 (1)C8—C7—C6121.3 (3)
O1w—Mn1—O2wi95.0 (1)C12—C7—C6120.5 (3)
O1w—Mn1—N187.9 (1)C7—C8—C9122.1 (3)
O1w—Mn1—N1i92.1 (1)C10—C9—C8119.1 (3)
O1wi—Mn1—O2w95.0 (1)O3—C10—C11115.5 (3)
O1wi—Mn1—O2wi85.0 (1)O3—C10—C9124.9 (3)
O1wi—Mn1—N192.1 (1)C11—C10—C9119.5 (3)
O1wi—Mn1—N1i87.9 (1)C10—C11—C12120.6 (3)
O2w—Mn1—O2wi180C11—C12—C7120.6 (4)
O2w—Mn1—N187.8 (1)O3—C13—C14109.9 (3)
O2w—Mn1—N1i92.2 (1)O4—C14—O5125.2 (3)
O2wi—Mn1—N192.2 (1)O4—C14—C13116.4 (3)
O2wi—Mn1—N1i87.8 (1)O5—C14—C13118.4 (3)
N1—Mn1—N1i180Mn1—O1w—H1w1117 (3)
O1—Mn2—O1ii180Mn1—O1w—H1w2108 (3)
O1—Mn2—O5iii88.2 (1)H1w1—O1w—H1w2109 (4)
O1—Mn2—O5iv91.79 (9)Mn1—O2w—H2w1120 (3)
O1—Mn2—O3w90.7 (1)Mn1—O2w—H2w2129 (4)
O1—Mn2—O3wii89.3 (1)H2w1—O2w—H2w2111 (5)
O1ii—Mn2—O5iv88.2 (1)Mn2—O3w—H3w1101 (4)
O1ii—Mn2—O5iii91.8 (1)Mn2—O3w—H3w2108 (3)
O1ii—Mn2—O3w89.3 (1)H3w1—O3w—H3w2108 (5)
O1ii—Mn2—O3wii90.7 (1)H4w1—O4w—H4w2115 (6)
O5iii—Mn2—O5iv180N1—C1—H1118.2
O5iii—Mn2—O3w91.4 (1)C2—C1—H1118.2
O5iii—Mn2—O3wii88.6 (1)C3—C2—H2119.8
O5iv—Mn2—O3w88.6 (1)C1—C2—H2119.8
O5iv—Mn2—O3wii91.4 (1)C5—C4—H4120.3
O3w—Mn2—O3wii180C3—C4—H4120.3
C6—O1—Mn2130.8 (2)N1—C5—H5117.7
C10—O3—C13118.7 (3)C4—C5—H5117.7
C14—O5—Mn2vi125.1 (2)C7—C8—H8119.0
C5—N1—C1115.8 (3)C9—C8—H8119.0
C5—N1—Mn1124.1 (2)C10—C9—H9120.5
C1—N1—Mn1119.1 (3)C8—C9—H9120.5
N1—C1—C2123.6 (4)C10—C11—H11119.7
C3—C2—C1120.4 (3)C12—C11—H11119.7
C2—C3—C4116.3 (3)C11—C12—H12119.7
C2—C3—C3v121.6 (4)C7—C12—H12119.7
C4—C3—C3v122.0 (4)O3—C13—H13a109.7
C5—C4—C3119.3 (4)C14—C13—H13a109.7
N1—C5—C4124.5 (3)O3—C13—H13b109.7
O2—C6—O1122.9 (3)C14—C13—H13b109.7
O2—C6—C7118.7 (3)H13a—C13—H13b108.2
O1—C6—C7118.4 (3)
O5iv—Mn2—O1—C628.9 (3)Mn2—O1—C6—C783.3 (4)
O5iii—Mn2—O1—C6151.1 (3)O2—C6—C7—C8174.5 (3)
O3wii—Mn2—O1—C662.4 (3)O1—C6—C7—C83.5 (5)
O3w—Mn2—O1—C6117.6 (3)O2—C6—C7—C124.2 (5)
O2wi—Mn1—N1—C5146.1 (3)O1—C6—C7—C12177.7 (3)
O2w—Mn1—N1—C533.9 (3)C12—C7—C8—C90.4 (5)
O1wi—Mn1—N1—C561.0 (3)C6—C7—C8—C9178.4 (3)
O1w—Mn1—N1—C5119.0 (3)C7—C8—C9—C100.5 (5)
O2wi—Mn1—N1—C146.1 (3)C13—O3—C10—C11172.9 (3)
O2w—Mn1—N1—C1133.9 (3)C13—O3—C10—C97.2 (5)
O1wi—Mn1—N1—C1131.2 (3)C8—C9—C10—O3179.6 (3)
O1w—Mn1—N1—C148.8 (3)C8—C9—C10—C110.4 (5)
C5—N1—C1—C21.8 (7)O3—C10—C11—C12178.6 (3)
Mn1—N1—C1—C2167.0 (4)C9—C10—C11—C121.3 (6)
N1—C1—C2—C30.7 (7)C10—C11—C12—C71.5 (6)
C1—C2—C3—C41.2 (6)C8—C7—C12—C110.6 (5)
C1—C2—C3—C3v179.9 (5)C6—C7—C12—C11179.4 (3)
C2—C3—C4—C52.0 (6)C10—O3—C13—C14165.6 (3)
C3v—C3—C4—C5179.2 (4)Mn2vi—O5—C14—O421.5 (5)
C1—N1—C5—C41.0 (6)Mn2vi—O5—C14—C13155.6 (2)
Mn1—N1—C5—C4167.2 (4)O3—C13—C14—O4175.8 (3)
C3—C4—C5—N10.9 (7)O3—C13—C14—O56.8 (4)
Mn2—O1—C6—O298.7 (4)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y+1, z+2; (iii) x1, y1, z; (iv) x+1, y+2, z+2; (v) x, y, z+1; (vi) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O20.85 (3)1.93 (4)2.711 (4)153 (5)
O1w—H1w2···O2vii0.85 (3)1.82 (4)2.670 (4)172 (4)
O2w—H2w1···O1vii0.85 (5)1.92 (4)2.767 (4)172 (5)
O2w—H2w2···O4viii0.85 (5)1.79 (5)2.641 (4)177 (6)
O3w—H3w1···O4iii0.85 (5)1.96 (4)2.743 (4)152 (5)
O3w—H3w2···O4wix0.85 (5)1.96 (4)2.770 (4)159 (5)
O4w—H4w1···O5x0.85 (5)2.17 (5)2.929 (4)149 (6)
O4w—H4w2···O1w0.85 (5)2.17 (5)2.991 (4)163 (7)
Symmetry codes: (iii) x1, y1, z; (vii) x, y+1, z+1; (viii) x, y1, z1; (ix) x, y, z+1; (x) x+1, y+2, z+1.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

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