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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
CCDC reference: 610924
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (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
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-1
H-benzimidazole-5-carboxylato-)-
κ2N3:
O;
κ2O:
N3]
dihydrate]
top
Crystal data top
[Mn(C8H5N2O2)2(H2O)2]·2H2O | F(000) = 924 |
Mr = 449.28 | Dx = 1.638 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 1024 reflections |
a = 16.246 (2) Å | θ = 3.1–26.9° |
b = 9.076 (1) Å | µ = 0.78 mm−1 |
c = 14.198 (2) Å | T = 295 K |
β = 119.543 (2)° | Block, light yellow |
V = 1821.4 (4) Å3 | 0.35 × 0.15 × 0.10 mm |
Z = 4 | |
Data collection top
Bruker SMART 1K area-detector diffractometer | 1966 independent reflections |
Radiation source: fine-focus sealed tube | 1667 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.014 |
φ and ω scans | θmax = 27.0°, θmin = 2.7° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −20→17 |
Tmin = 0.707, Tmax = 0.926 | k = −6→11 |
4919 measured reflections | l = −18→17 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.028 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.082 | H 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 parameters | Δρmax = 0.33 e Å−3 |
7 restraints | Δρmin = −0.20 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Mn1 | 0.5000 | 0.5000 | 0.5000 | 0.0258 (1) | |
O1 | 0.6006 (1) | 0.5737 (1) | 0.6674 (1) | 0.0302 (3) | |
O2 | 0.6677 (1) | 0.7732 (1) | 0.6436 (1) | 0.0351 (3) | |
O1w | 0.4200 (1) | 0.3614 (2) | 0.5527 (1) | 0.0398 (3) | |
O2w | 0.3545 (1) | 0.3351 (2) | 0.6941 (1) | 0.0490 (4) | |
N1 | 0.5767 (1) | 0.7108 (2) | 1.0098 (1) | 0.0299 (3) | |
N2 | 0.6331 (1) | 0.9385 (2) | 1.0578 (1) | 0.0341 (3) | |
C1 | 0.6378 (1) | 0.6999 (2) | 0.6965 (1) | 0.0267 (3) | |
C2 | 0.6446 (1) | 0.7672 (2) | 0.7966 (1) | 0.0263 (3) | |
C3 | 0.6084 (1) | 0.6918 (2) | 0.8529 (1) | 0.0270 (3) | |
C4 | 0.6099 (1) | 0.7599 (2) | 0.9412 (1) | 0.0257 (3) | |
C5 | 0.6459 (1) | 0.9028 (2) | 0.9710 (1) | 0.0292 (3) | |
C6 | 0.6837 (1) | 0.9795 (2) | 0.9167 (2) | 0.0362 (4) | |
C7 | 0.6832 (1) | 0.9096 (2) | 0.8300 (1) | 0.0334 (4) | |
C8 | 0.5920 (1) | 0.8219 (2) | 1.0760 (1) | 0.0326 (4) | |
H1w1 | 0.391 (1) | 0.303 (2) | 0.501 (1) | 0.056 (7)* | |
H1w2 | 0.400 (2) | 0.357 (3) | 0.597 (2) | 0.069 (8)* | |
H2w1 | 0.366 (1) | 0.411 (2) | 0.734 (2) | 0.071 (8)* | |
H2w2 | 0.301 (1) | 0.300 (3) | 0.680 (2) | 0.078 (9)* | |
H2n | 0.642 (1) | 1.022 (1) | 1.0882 (15) | 0.034 (5)* | |
H3 | 0.5837 | 0.5974 | 0.8321 | 0.032* | |
H6 | 0.7083 | 1.0739 | 0.9378 | 0.043* | |
H7 | 0.7089 | 0.9576 | 0.7926 | 0.040* | |
H8 | 0.5757 | 0.8198 | 1.1303 | 0.039* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.0370 (2) | 0.0218 (2) | 0.0265 (2) | 0.0009 (1) | 0.0217 (2) | −0.0008 (1) |
O1 | 0.0454 (7) | 0.0231 (6) | 0.0268 (6) | −0.0012 (5) | 0.0215 (5) | −0.0001 (4) |
O2 | 0.0520 (7) | 0.0318 (6) | 0.0327 (6) | −0.0070 (5) | 0.0294 (6) | −0.0007 (5) |
O1w | 0.0543 (8) | 0.0422 (7) | 0.0382 (7) | −0.0131 (6) | 0.0346 (7) | −0.0098 (6) |
O2w | 0.068 (1) | 0.0489 (9) | 0.0494 (8) | −0.0190 (7) | 0.0435 (8) | −0.0170 (7) |
N1 | 0.0413 (8) | 0.0276 (7) | 0.0290 (7) | −0.0040 (6) | 0.0236 (6) | −0.0018 (5) |
N2 | 0.0525 (9) | 0.0257 (7) | 0.0321 (8) | −0.0067 (6) | 0.0270 (7) | −0.0078 (6) |
C1 | 0.0321 (8) | 0.0265 (8) | 0.0241 (8) | 0.0025 (6) | 0.0159 (7) | 0.0027 (6) |
C2 | 0.0309 (8) | 0.0267 (8) | 0.0244 (8) | −0.0006 (6) | 0.0161 (7) | 0.0006 (6) |
C3 | 0.0349 (8) | 0.0219 (7) | 0.0280 (8) | −0.0030 (6) | 0.0184 (7) | −0.0017 (6) |
C4 | 0.0316 (8) | 0.0238 (7) | 0.0254 (8) | −0.0007 (6) | 0.0168 (7) | 0.0011 (6) |
C5 | 0.0390 (9) | 0.0256 (8) | 0.0260 (8) | −0.0032 (6) | 0.0183 (7) | −0.0033 (6) |
C6 | 0.0536 (11) | 0.0257 (8) | 0.0355 (9) | −0.0132 (7) | 0.0267 (9) | −0.0059 (7) |
C7 | 0.0460 (9) | 0.0299 (8) | 0.0326 (9) | −0.0087 (7) | 0.0257 (8) | 0.0001 (7) |
C8 | 0.0449 (9) | 0.0316 (8) | 0.0305 (8) | −0.0030 (7) | 0.0257 (8) | −0.0032 (7) |
Geometric parameters (Å, º) top
Mn1—O1 | 2.222 (1) | C2—C7 | 1.413 (2) |
Mn1—O1i | 2.222 (1) | C3—C4 | 1.387 (2) |
Mn1—O1w | 2.189 (1) | C4—C5 | 1.400 (2) |
Mn1—O1wi | 2.189 (1) | C5—C6 | 1.387 (2) |
Mn1—N1ii | 2.250 (1) | C6—C7 | 1.381 (2) |
Mn1—N1iii | 2.250 (1) | O1W—H1W1 | 0.84 (1) |
O1—C1 | 1.265 (2) | O1W—H1W2 | 0.84 (1) |
O2—C1 | 1.266 (2) | O2W—H2W1 | 0.85 (1) |
N1—C8 | 1.316 (2) | O2W—H2W2 | 0.85 (1) |
N1—C4 | 1.398 (2) | N2—H2n | 0.85 (1) |
N2—C8 | 1.344 (2) | C3—H3 | 0.93 |
N2—C5 | 1.385 (2) | C6—H6 | 0.93 |
C1—C2 | 1.499 (2) | C7—H7 | 0.93 |
C2—C3 | 1.385 (2) | C8—H8 | 0.93 |
| | | |
O1—Mn1—O1i | 180 | C7—C2—C1 | 120.3 (1) |
O1—Mn1—O1W | 93.15 (5) | C2—C3—C4 | 118.6 (1) |
O1—Mn1—O1Wi | 86.85 (5) | C3—C4—N1 | 130.3 (1) |
O1—Mn1—N1ii | 95.57 (5) | C3—C4—C5 | 120.3 (1) |
O1—Mn1—N1iii | 84.43 (5) | N1—C4—C5 | 109.4 (1) |
O1i—Mn1—O1W | 86.85 (5) | N2—C5—C6 | 132.7 (2) |
O1i—Mn1—O1Wi | 93.15 (5) | N2—C5—C4 | 105.2 (1) |
O1i—Mn1—N1ii | 84.43 (5) | C6—C5—C4 | 122.1 (2) |
O1i—Mn1—N1iii | 95.57 (5) | C7—C6—C5 | 117.0 (2) |
O1W—Mn1—O1Wi | 180 | C6—C7—C2 | 121.8 (2) |
O1W—Mn1—N1ii | 83.93 (5) | N1—C8—N2 | 113.7 (2) |
O1W—Mn1—N1iii | 96.07 (5) | Mn1—O1W—H1W1 | 104 (1) |
O1Wi—Mn1—N1ii | 96.07 (5) | Mn1—O1W—H1W2 | 142 (2) |
O1Wi—Mn1—N1iii | 83.93 (5) | H1W1—O1W—H1W2 | 111 (1) |
N1ii—Mn1—N1iii | 180 | H2W1—O2W—H2W2 | 109 (1) |
C1—O1—Mn1 | 127.1 (1) | C8—N2—H2n | 125 (1) |
C8—N1—C4 | 104.6 (1) | C5—N2—H2n | 127 (1) |
C8—N1—Mn1iv | 126.8 (1) | C2—C3—H3 | 120.7 |
C4—N1—Mn1iv | 128.3 (1) | C4—C3—H3 | 120.7 |
C8—N2—C5 | 107.1 (1) | C7—C6—H6 | 121.5 |
O1—C1—O2 | 122.9 (2) | C5—C6—H6 | 121.5 |
O1—C1—C2 | 118.6 (1) | C6—C7—H7 | 119.1 |
O2—C1—C2 | 118.5 (1) | C2—C7—H7 | 119.1 |
C3—C2—C7 | 120.1 (1) | N1—C8—H8 | 123.1 |
C3—C2—C1 | 119.5 (1) | N2—C8—H8 | 123.1 |
| | | |
O1W—Mn1—O1—C1 | −143.9 (1) | C8—N1—C4—C5 | 0.7 (2) |
O1Wi—Mn1—O1—C1 | 36.1 (1) | Mn1iv—N1—C4—C5 | 174.7 (1) |
N1iii—Mn1—O1—C1 | −48.1 (1) | C8—N2—C5—C6 | 179.4 (2) |
N1ii—Mn1—O1—C1 | 131.9 (1) | C8—N2—C5—C4 | −0.0 (2) |
Mn1—O1—C1—O2 | −40.6 (2) | C3—C4—C5—N2 | 177.6 (2) |
Mn1—O1—C1—C2 | 137.9 (1) | N1—C4—C5—N2 | −0.4 (2) |
O1—C1—C2—C3 | −1.5 (2) | C3—C4—C5—C6 | −1.9 (3) |
O2—C1—C2—C3 | 177.1 (1) | N1—C4—C5—C6 | −180.0 (2) |
O1—C1—C2—C7 | −178.2 (2) | N2—C5—C6—C7 | −178.4 (2) |
O2—C1—C2—C7 | 0.4 (2) | C4—C5—C6—C7 | 0.9 (3) |
C7—C2—C3—C4 | 0.9 (2) | C5—C6—C7—C2 | 1.0 (3) |
C1—C2—C3—C4 | −175.8 (2) | C3—C2—C7—C6 | −1.9 (3) |
C2—C3—C4—N1 | 178.5 (2) | C1—C2—C7—C6 | 174.8 (2) |
C2—C3—C4—C5 | 1.0 (2) | C4—N1—C8—N2 | −0.8 (2) |
C8—N1—C4—C3 | −177.0 (2) | Mn1iv—N1—C8—N2 | −174.9 (1) |
Mn1iv—N1—C4—C3 | −3.0 (3) | C5—N2—C8—N1 | 0.5 (2) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, −y+1, z−1/2; (iii) −x+1, y, −z+3/2; (iv) x, −y+1, z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O2i | 0.84 (1) | 1.92 (1) | 2.716 (2) | 159 (2) |
O1W—H1W2···O2W | 0.84 (1) | 1.87 (1) | 2.707 (2) | 176 (2) |
O2W—H2W1···O1iii | 0.85 (1) | 1.92 (1) | 2.770 (2) | 176 (3) |
O2w—H2w2···O2v | 0.85 (1) | 1.98 (1) | 2.810 (2) | 165 (3) |
N2—H2n···O2vi | 0.85 (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) x−1/2, y−1/2, z; (vi) x, −y+2, z+1/2. |
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