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In the crystal structure of the title compound, {[Mn(C8H5N2O2)2(H2O)2]·2H2O}n, two 1H-benzimidazole-5-carboxyl­ate anions bridge two adjacent water-coordinated Mn cations to furnish a linear chain; the Mn atom lies on a crystallographic inversion centre. Adjacent chains are linked through the Mn cations and the coordinated and uncoordinated water mol­ecules into a three-dimensional network motif.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806016291/ww2003sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806016291/ww2003Isup2.hkl
Contains datablock I

CCDC reference: 610924

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.028
  • wR factor = 0.082
  • Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H1W2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H2# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.87(3), Rep 1.870(10) ...... 3.00 su-Rat H2# -O2W 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 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 0 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, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: atomic coordinates taken from the analog (Liu et al., 2005); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXL97.

catena-Poly[[[diaquamanganese(II)]bis(µ-1H-benzimidazole-5-carboxylato-)- κ2N3:O;κ2O:N3] dihydrate] top
Crystal data top
[Mn(C8H5N2O2)2(H2O)2]·2H2OF(000) = 924
Mr = 449.28Dx = 1.638 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 1024 reflections
a = 16.246 (2) Åθ = 3.1–26.9°
b = 9.076 (1) ŵ = 0.78 mm1
c = 14.198 (2) ÅT = 295 K
β = 119.543 (2)°Block, light yellow
V = 1821.4 (4) Å30.35 × 0.15 × 0.10 mm
Z = 4
Data collection top
Bruker SMART 1K area-detector
diffractometer
1966 independent reflections
Radiation source: fine-focus sealed tube1667 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.014
φ and ω scansθmax = 27.0°, θmin = 2.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2017
Tmin = 0.707, Tmax = 0.926k = 611
4919 measured reflectionsl = 1817
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)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0518P)2 + 0.9912P]
where P = (Fo2 + 2Fc2)/3
1966 reflections(Δ/σ)max = 0.001
153 parametersΔρmax = 0.33 e Å3
7 restraintsΔρmin = 0.20 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.50000.50000.50000.0258 (1)
O10.6006 (1)0.5737 (1)0.6674 (1)0.0302 (3)
O20.6677 (1)0.7732 (1)0.6436 (1)0.0351 (3)
O1w0.4200 (1)0.3614 (2)0.5527 (1)0.0398 (3)
O2w0.3545 (1)0.3351 (2)0.6941 (1)0.0490 (4)
N10.5767 (1)0.7108 (2)1.0098 (1)0.0299 (3)
N20.6331 (1)0.9385 (2)1.0578 (1)0.0341 (3)
C10.6378 (1)0.6999 (2)0.6965 (1)0.0267 (3)
C20.6446 (1)0.7672 (2)0.7966 (1)0.0263 (3)
C30.6084 (1)0.6918 (2)0.8529 (1)0.0270 (3)
C40.6099 (1)0.7599 (2)0.9412 (1)0.0257 (3)
C50.6459 (1)0.9028 (2)0.9710 (1)0.0292 (3)
C60.6837 (1)0.9795 (2)0.9167 (2)0.0362 (4)
C70.6832 (1)0.9096 (2)0.8300 (1)0.0334 (4)
C80.5920 (1)0.8219 (2)1.0760 (1)0.0326 (4)
H1w10.391 (1)0.303 (2)0.501 (1)0.056 (7)*
H1w20.400 (2)0.357 (3)0.597 (2)0.069 (8)*
H2w10.366 (1)0.411 (2)0.734 (2)0.071 (8)*
H2w20.301 (1)0.300 (3)0.680 (2)0.078 (9)*
H2n0.642 (1)1.022 (1)1.0882 (15)0.034 (5)*
H30.58370.59740.83210.032*
H60.70831.07390.93780.043*
H70.70890.95760.79260.040*
H80.57570.81981.13030.039*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0370 (2)0.0218 (2)0.0265 (2)0.0009 (1)0.0217 (2)0.0008 (1)
O10.0454 (7)0.0231 (6)0.0268 (6)0.0012 (5)0.0215 (5)0.0001 (4)
O20.0520 (7)0.0318 (6)0.0327 (6)0.0070 (5)0.0294 (6)0.0007 (5)
O1w0.0543 (8)0.0422 (7)0.0382 (7)0.0131 (6)0.0346 (7)0.0098 (6)
O2w0.068 (1)0.0489 (9)0.0494 (8)0.0190 (7)0.0435 (8)0.0170 (7)
N10.0413 (8)0.0276 (7)0.0290 (7)0.0040 (6)0.0236 (6)0.0018 (5)
N20.0525 (9)0.0257 (7)0.0321 (8)0.0067 (6)0.0270 (7)0.0078 (6)
C10.0321 (8)0.0265 (8)0.0241 (8)0.0025 (6)0.0159 (7)0.0027 (6)
C20.0309 (8)0.0267 (8)0.0244 (8)0.0006 (6)0.0161 (7)0.0006 (6)
C30.0349 (8)0.0219 (7)0.0280 (8)0.0030 (6)0.0184 (7)0.0017 (6)
C40.0316 (8)0.0238 (7)0.0254 (8)0.0007 (6)0.0168 (7)0.0011 (6)
C50.0390 (9)0.0256 (8)0.0260 (8)0.0032 (6)0.0183 (7)0.0033 (6)
C60.0536 (11)0.0257 (8)0.0355 (9)0.0132 (7)0.0267 (9)0.0059 (7)
C70.0460 (9)0.0299 (8)0.0326 (9)0.0087 (7)0.0257 (8)0.0001 (7)
C80.0449 (9)0.0316 (8)0.0305 (8)0.0030 (7)0.0257 (8)0.0032 (7)
Geometric parameters (Å, º) top
Mn1—O12.222 (1)C2—C71.413 (2)
Mn1—O1i2.222 (1)C3—C41.387 (2)
Mn1—O1w2.189 (1)C4—C51.400 (2)
Mn1—O1wi2.189 (1)C5—C61.387 (2)
Mn1—N1ii2.250 (1)C6—C71.381 (2)
Mn1—N1iii2.250 (1)O1W—H1W10.84 (1)
O1—C11.265 (2)O1W—H1W20.84 (1)
O2—C11.266 (2)O2W—H2W10.85 (1)
N1—C81.316 (2)O2W—H2W20.85 (1)
N1—C41.398 (2)N2—H2n0.85 (1)
N2—C81.344 (2)C3—H30.93
N2—C51.385 (2)C6—H60.93
C1—C21.499 (2)C7—H70.93
C2—C31.385 (2)C8—H80.93
O1—Mn1—O1i180C7—C2—C1120.3 (1)
O1—Mn1—O1W93.15 (5)C2—C3—C4118.6 (1)
O1—Mn1—O1Wi86.85 (5)C3—C4—N1130.3 (1)
O1—Mn1—N1ii95.57 (5)C3—C4—C5120.3 (1)
O1—Mn1—N1iii84.43 (5)N1—C4—C5109.4 (1)
O1i—Mn1—O1W86.85 (5)N2—C5—C6132.7 (2)
O1i—Mn1—O1Wi93.15 (5)N2—C5—C4105.2 (1)
O1i—Mn1—N1ii84.43 (5)C6—C5—C4122.1 (2)
O1i—Mn1—N1iii95.57 (5)C7—C6—C5117.0 (2)
O1W—Mn1—O1Wi180C6—C7—C2121.8 (2)
O1W—Mn1—N1ii83.93 (5)N1—C8—N2113.7 (2)
O1W—Mn1—N1iii96.07 (5)Mn1—O1W—H1W1104 (1)
O1Wi—Mn1—N1ii96.07 (5)Mn1—O1W—H1W2142 (2)
O1Wi—Mn1—N1iii83.93 (5)H1W1—O1W—H1W2111 (1)
N1ii—Mn1—N1iii180H2W1—O2W—H2W2109 (1)
C1—O1—Mn1127.1 (1)C8—N2—H2n125 (1)
C8—N1—C4104.6 (1)C5—N2—H2n127 (1)
C8—N1—Mn1iv126.8 (1)C2—C3—H3120.7
C4—N1—Mn1iv128.3 (1)C4—C3—H3120.7
C8—N2—C5107.1 (1)C7—C6—H6121.5
O1—C1—O2122.9 (2)C5—C6—H6121.5
O1—C1—C2118.6 (1)C6—C7—H7119.1
O2—C1—C2118.5 (1)C2—C7—H7119.1
C3—C2—C7120.1 (1)N1—C8—H8123.1
C3—C2—C1119.5 (1)N2—C8—H8123.1
O1W—Mn1—O1—C1143.9 (1)C8—N1—C4—C50.7 (2)
O1Wi—Mn1—O1—C136.1 (1)Mn1iv—N1—C4—C5174.7 (1)
N1iii—Mn1—O1—C148.1 (1)C8—N2—C5—C6179.4 (2)
N1ii—Mn1—O1—C1131.9 (1)C8—N2—C5—C40.0 (2)
Mn1—O1—C1—O240.6 (2)C3—C4—C5—N2177.6 (2)
Mn1—O1—C1—C2137.9 (1)N1—C4—C5—N20.4 (2)
O1—C1—C2—C31.5 (2)C3—C4—C5—C61.9 (3)
O2—C1—C2—C3177.1 (1)N1—C4—C5—C6180.0 (2)
O1—C1—C2—C7178.2 (2)N2—C5—C6—C7178.4 (2)
O2—C1—C2—C70.4 (2)C4—C5—C6—C70.9 (3)
C7—C2—C3—C40.9 (2)C5—C6—C7—C21.0 (3)
C1—C2—C3—C4175.8 (2)C3—C2—C7—C61.9 (3)
C2—C3—C4—N1178.5 (2)C1—C2—C7—C6174.8 (2)
C2—C3—C4—C51.0 (2)C4—N1—C8—N20.8 (2)
C8—N1—C4—C3177.0 (2)Mn1iv—N1—C8—N2174.9 (1)
Mn1iv—N1—C4—C33.0 (3)C5—N2—C8—N10.5 (2)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y+1, z1/2; (iii) x+1, y, z+3/2; (iv) x, y+1, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O2i0.84 (1)1.92 (1)2.716 (2)159 (2)
O1W—H1W2···O2W0.84 (1)1.87 (1)2.707 (2)176 (2)
O2W—H2W1···O1iii0.85 (1)1.92 (1)2.770 (2)176 (3)
O2w—H2w2···O2v0.85 (1)1.98 (1)2.810 (2)165 (3)
N2—H2n···O2vi0.85 (1)1.98 (1)2.823 (2)171 (2)
Symmetry codes: (i) x+1, y+1, z+1; (iii) x+1, y, z+3/2; (v) x1/2, y1/2, z; (vi) x, y+2, z+1/2.
 

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