supplementary materials

catena-Poly[[[diaqua(1,10-phenanthroline-
2N,N')cobalt(II)]-
-1H-benzimidazole-5,6-dicarboxylato-
2N3:O6] sesquihydrate}
According to the procedure by Song et al. (2009), a mixture of
cobalt
chloride (0.2 mmol), 1H-benzimidazole-5,6-dicarboxylate acid (0.2 mmol), 1,10-phenanthroline (0.2 mmol), NaOH (0.1 mmol) and H2O (15 mL) was
placed in a 25 mL Teflon reactor, which was heated to 413 K for four days and
then cooled to room temperature at a rate of 10 K h-1. The crystals obtained
were washed with water and dryed in air.
Carbon and nitrogen bound H atoms were placed at calculated positions and were
treated as riding on the parent C or N atoms with C—H = 0.93 Å, N—H =
0.86 Å, and Uiso(H) = 1.2Ueq (C,N). The water H-atoms were
located in a difference Fourier map, and were refined with distance restraint
of O—H = 0.85 (2) Å and Uiso(H) = 1.5Ueq (O).
Data collection: CrystalClear (Rigaku, 2008); cell refinement: CrystalClear (Rigaku, 2008); data reduction: CrystalClear (Rigaku, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
catena-Poly[[[diaqua(1,10-phenanthroline-
κ2N,
N')cobalt(II)]-µ-1
H-benzimidazole-5,6-
dicarboxylato-
κ2N3:
O6] sesquihydrate}
top
Crystal data top
| [Co(C9H4N2O4)(C12H8N2)(H2O)2]·1.5H2O | F(000) = 1040 |
| Mr = 506.33 | Dx = 1.615 Mg m−3 |
| Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
| Hall symbol: -P 2ybc | Cell parameters from 4850 reflections |
| a = 9.7250 (11) Å | θ = 2.1–27.5° |
| b = 11.3956 (13) Å | µ = 0.88 mm−1 |
| c = 19.296 (2) Å | T = 173 K |
| β = 103.109 (2)° | Prism, red |
| V = 2082.7 (4) Å3 | 0.30 × 0.24 × 0.20 mm |
| Z = 4 | |
Data collection top
Rigaku Saturn724+ diffractometer | 4797 independent reflections |
| Radiation source: fine-focus sealed tube | 3761 reflections with I > 2σ(I) |
| Graphite monochromator | Rint = 0.043 |
| ω scans | θmax = 27.5°, θmin = 2.1° |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2008) | h = −11→12 |
| Tmin = 0.776, Tmax = 0.838 | k = −14→14 |
| 17888 measured reflections | l = −25→25 |
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)] = 0.036 | Hydrogen site location: inferred from neighbouring sites |
| wR(F2) = 0.090 | H-atom parameters constrained |
| S = 1.05 | w = 1/[σ2(Fo2) + (0.0355P)2 + 1.1164P] where P = (Fo2 + 2Fc2)/3 |
| 4796 reflections | (Δ/σ)max = 0.002 |
| 331 parameters | Δρmax = 0.42 e Å−3 |
| 12 restraints | Δρmin = −0.49 e Å−3 |
Crystal data top
| [Co(C9H4N2O4)(C12H8N2)(H2O)2]·1.5H2O | V = 2082.7 (4) Å3 |
| Mr = 506.33 | Z = 4 |
| Monoclinic, P21/c | Mo Kα radiation |
| a = 9.7250 (11) Å | µ = 0.88 mm−1 |
| b = 11.3956 (13) Å | T = 173 K |
| c = 19.296 (2) Å | 0.30 × 0.24 × 0.20 mm |
| β = 103.109 (2)° | |
Data collection top
Rigaku Saturn724+ diffractometer | 3761 reflections with I > 2σ(I) |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2008) | Rint = 0.043 |
| Tmin = 0.776, Tmax = 0.838 | θmax = 27.5° |
| 17888 measured reflections | Standard reflections: ? |
| 4797 independent reflections | |
Refinement top
| R[F2 > 2σ(F2)] = 0.036 | H-atom parameters constrained |
| wR(F2) = 0.090 | Δρmax = 0.42 e Å−3 |
| S = 1.05 | Δρmin = −0.49 e Å−3 |
| 4796 reflections | Absolute structure: ? |
| 331 parameters | Flack parameter: ? |
| 12 restraints | Rogers parameter: ? |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds 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 > 2sigma(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| | x | y | z | Uiso*/Ueq | Occ. (<1) |
| C1 | 1.3426 (2) | 0.48546 (18) | 0.68601 (11) | 0.0196 (4) | |
| H1 | 1.4358 | 0.4878 | 0.6816 | 0.023* | |
| C2 | 1.1479 (2) | 0.42156 (18) | 0.71347 (10) | 0.0162 (4) | |
| C3 | 1.1260 (2) | 0.53227 (18) | 0.68112 (10) | 0.0158 (4) | |
| C4 | 1.0404 (2) | 0.36045 (18) | 0.73494 (11) | 0.0184 (4) | |
| H4 | 1.0562 | 0.2867 | 0.7559 | 0.022* | |
| C5 | 0.9938 (2) | 0.58516 (18) | 0.66973 (10) | 0.0166 (4) | |
| H5 | 0.9779 | 0.6581 | 0.6478 | 0.020* | |
| C6 | 0.8856 (2) | 0.52623 (18) | 0.69192 (10) | 0.0155 (4) | |
| C7 | 0.9086 (2) | 0.41394 (18) | 0.72378 (10) | 0.0162 (4) | |
| C8 | 0.7474 (2) | 0.59071 (19) | 0.68525 (11) | 0.0202 (4) | |
| C9 | 0.7931 (2) | 0.34525 (17) | 0.74648 (11) | 0.0173 (4) | |
| C10 | 0.9568 (2) | 0.1841 (2) | 0.99354 (12) | 0.0285 (5) | |
| H10 | 0.9609 | 0.1120 | 0.9715 | 0.034* | |
| C11 | 1.0612 (3) | 0.2105 (3) | 1.05439 (13) | 0.0372 (6) | |
| H11 | 1.1333 | 0.1573 | 1.0717 | 0.045* | |
| C12 | 1.0563 (3) | 0.3156 (3) | 1.08825 (13) | 0.0393 (7) | |
| H12 | 1.1254 | 0.3346 | 1.1285 | 0.047* | |
| C13 | 0.9455 (3) | 0.3945 (2) | 1.06151 (12) | 0.0327 (6) | |
| C14 | 0.8459 (2) | 0.3620 (2) | 0.99951 (11) | 0.0243 (5) | |
| C15 | 0.9306 (3) | 0.5065 (3) | 1.09338 (13) | 0.0416 (7) | |
| H15 | 0.9968 | 0.5290 | 1.1340 | 0.050* | |
| C16 | 0.7329 (2) | 0.4407 (2) | 0.96903 (11) | 0.0242 (5) | |
| C17 | 0.8237 (3) | 0.5794 (3) | 1.06611 (14) | 0.0420 (7) | |
| H17 | 0.8160 | 0.6504 | 1.0887 | 0.050* | |
| C18 | 0.7208 (3) | 0.5495 (2) | 1.00241 (13) | 0.0310 (6) | |
| C19 | 0.6081 (3) | 0.6230 (2) | 0.96966 (15) | 0.0392 (6) | |
| H19 | 0.5964 | 0.6958 | 0.9894 | 0.047* | |
| C20 | 0.5165 (3) | 0.5876 (2) | 0.90918 (15) | 0.0380 (6) | |
| H20 | 0.4416 | 0.6354 | 0.8875 | 0.046* | |
| C21 | 0.5363 (3) | 0.4778 (2) | 0.87982 (13) | 0.0321 (6) | |
| H21 | 0.4731 | 0.4545 | 0.8384 | 0.039* | |
| N1 | 1.28761 (18) | 0.39420 (15) | 0.71539 (9) | 0.0195 (4) | |
| H1A | 1.3311 | 0.3310 | 0.7321 | 0.023* | |
| N2 | 1.25154 (17) | 0.57083 (15) | 0.66427 (9) | 0.0172 (4) | |
| N3 | 0.85195 (19) | 0.25700 (17) | 0.96580 (9) | 0.0220 (4) | |
| N4 | 0.64096 (19) | 0.40575 (16) | 0.90847 (9) | 0.0237 (4) | |
| O1 | 0.71519 (16) | 0.66394 (16) | 0.63497 (9) | 0.0359 (4) | |
| O2 | 0.67695 (16) | 0.57174 (14) | 0.73083 (8) | 0.0279 (4) | |
| O3 | 0.68891 (16) | 0.31022 (14) | 0.69976 (8) | 0.0250 (4) | |
| O4 | 0.81500 (15) | 0.32296 (12) | 0.81218 (7) | 0.0191 (3) | |
| OW1 | 0.51234 (15) | 0.24220 (13) | 0.77827 (8) | 0.0184 (3) | |
| H1C | 0.5615 | 0.2496 | 0.7472 | 0.028* | |
| H1D | 0.4589 | 0.1824 | 0.7723 | 0.028* | |
| OW2 | 0.55560 (16) | 0.15584 (16) | 0.92303 (8) | 0.0280 (4) | |
| H2C | 0.4677 | 0.1657 | 0.9039 | 0.042* | |
| H2D | 0.5734 | 0.1556 | 0.9673 | 0.042* | |
| OW3 | 0.5829 (3) | 0.1182 (2) | 1.06327 (10) | 0.0635 (7) | |
| H3C | 0.6403 | 0.1383 | 1.1027 | 0.095* | |
| H3D | 0.5210 | 0.0701 | 1.0688 | 0.095* | |
| OW4 | 1.2843 (5) | 0.0672 (3) | 1.0004 (2) | 0.0451 (10) | 0.50 |
| H4C | 1.3167 | 0.0004 | 0.9924 | 0.068* | 0.50 |
| H4D | 1.2609 | 0.1116 | 0.9637 | 0.068* | 0.50 |
| Co1 | 0.69156 (3) | 0.23795 (2) | 0.870080 (14) | 0.01613 (9) | |
Atomic displacement parameters (Å2) top| | U11 | U22 | U33 | U12 | U13 | U23 |
| C1 | 0.0132 (10) | 0.0213 (11) | 0.0250 (11) | 0.0005 (8) | 0.0060 (8) | −0.0015 (9) |
| C2 | 0.0125 (10) | 0.0178 (11) | 0.0182 (10) | 0.0033 (8) | 0.0030 (8) | −0.0001 (8) |
| C3 | 0.0138 (10) | 0.0170 (10) | 0.0175 (10) | −0.0015 (8) | 0.0052 (8) | −0.0020 (8) |
| C4 | 0.0180 (10) | 0.0161 (10) | 0.0210 (10) | 0.0003 (8) | 0.0046 (8) | 0.0028 (8) |
| C5 | 0.0161 (10) | 0.0153 (10) | 0.0185 (10) | 0.0020 (8) | 0.0039 (8) | 0.0007 (8) |
| C6 | 0.0119 (10) | 0.0168 (10) | 0.0174 (10) | 0.0010 (8) | 0.0024 (8) | −0.0010 (8) |
| C7 | 0.0142 (10) | 0.0184 (10) | 0.0171 (10) | −0.0038 (8) | 0.0057 (8) | −0.0022 (8) |
| C8 | 0.0133 (10) | 0.0188 (11) | 0.0284 (11) | −0.0023 (9) | 0.0044 (9) | −0.0007 (9) |
| C9 | 0.0152 (10) | 0.0137 (10) | 0.0234 (10) | 0.0012 (8) | 0.0056 (8) | −0.0010 (8) |
| C10 | 0.0252 (12) | 0.0360 (14) | 0.0239 (11) | 0.0017 (10) | 0.0049 (10) | 0.0073 (10) |
| C11 | 0.0267 (13) | 0.0548 (18) | 0.0270 (13) | 0.0008 (12) | 0.0000 (10) | 0.0131 (12) |
| C12 | 0.0298 (14) | 0.0624 (19) | 0.0221 (12) | −0.0170 (13) | −0.0018 (10) | 0.0036 (12) |
| C13 | 0.0300 (13) | 0.0483 (16) | 0.0196 (11) | −0.0168 (12) | 0.0056 (10) | −0.0046 (11) |
| C14 | 0.0245 (12) | 0.0306 (13) | 0.0188 (11) | −0.0090 (10) | 0.0070 (9) | −0.0028 (9) |
| C15 | 0.0444 (17) | 0.0558 (18) | 0.0243 (12) | −0.0224 (15) | 0.0071 (12) | −0.0168 (12) |
| C16 | 0.0269 (12) | 0.0262 (12) | 0.0219 (11) | −0.0056 (10) | 0.0107 (9) | −0.0048 (9) |
| C17 | 0.0540 (18) | 0.0423 (17) | 0.0350 (14) | −0.0205 (14) | 0.0213 (13) | −0.0217 (12) |
| C18 | 0.0363 (14) | 0.0304 (13) | 0.0315 (13) | −0.0106 (11) | 0.0185 (11) | −0.0100 (10) |
| C19 | 0.0492 (17) | 0.0260 (13) | 0.0501 (16) | −0.0004 (12) | 0.0273 (14) | −0.0116 (12) |
| C20 | 0.0418 (15) | 0.0285 (14) | 0.0464 (16) | 0.0112 (12) | 0.0157 (13) | −0.0016 (12) |
| C21 | 0.0322 (14) | 0.0299 (14) | 0.0337 (13) | 0.0068 (11) | 0.0062 (11) | −0.0038 (11) |
| N1 | 0.0151 (9) | 0.0175 (9) | 0.0266 (9) | 0.0037 (7) | 0.0058 (7) | 0.0038 (7) |
| N2 | 0.0122 (8) | 0.0169 (9) | 0.0230 (9) | −0.0003 (7) | 0.0052 (7) | −0.0012 (7) |
| N3 | 0.0179 (9) | 0.0298 (11) | 0.0179 (9) | −0.0026 (8) | 0.0030 (7) | 0.0025 (8) |
| N4 | 0.0235 (10) | 0.0254 (10) | 0.0234 (9) | 0.0014 (8) | 0.0080 (8) | −0.0030 (8) |
| O1 | 0.0180 (8) | 0.0454 (11) | 0.0462 (11) | 0.0108 (8) | 0.0115 (8) | 0.0256 (9) |
| O2 | 0.0198 (8) | 0.0337 (9) | 0.0343 (9) | 0.0079 (7) | 0.0149 (7) | 0.0098 (7) |
| O3 | 0.0210 (8) | 0.0329 (9) | 0.0204 (8) | −0.0104 (7) | 0.0030 (6) | 0.0012 (7) |
| O4 | 0.0172 (7) | 0.0199 (8) | 0.0198 (7) | −0.0028 (6) | 0.0036 (6) | 0.0014 (6) |
| OW1 | 0.0139 (7) | 0.0203 (8) | 0.0216 (7) | −0.0007 (6) | 0.0055 (6) | 0.0004 (6) |
| OW2 | 0.0193 (8) | 0.0442 (11) | 0.0215 (8) | 0.0020 (8) | 0.0066 (7) | 0.0014 (8) |
| OW3 | 0.101 (2) | 0.0582 (16) | 0.0250 (10) | 0.0048 (13) | 0.0016 (11) | −0.0050 (10) |
| OW4 | 0.057 (3) | 0.031 (2) | 0.053 (2) | 0.0131 (19) | 0.027 (2) | 0.0075 (18) |
| Co1 | 0.01335 (15) | 0.01823 (16) | 0.01708 (14) | 0.00037 (11) | 0.00402 (10) | −0.00106 (11) |
Geometric parameters (Å, º) top
| C1—N2 | 1.318 (3) | C15—C17 | 1.342 (4) |
| C1—N1 | 1.352 (3) | C15—H15 | 0.9300 |
| C1—H1 | 0.9300 | C16—N4 | 1.360 (3) |
| C2—N1 | 1.387 (2) | C16—C18 | 1.414 (3) |
| C2—C4 | 1.395 (3) | C17—C18 | 1.439 (4) |
| C2—C3 | 1.402 (3) | C17—H17 | 0.9300 |
| C3—C5 | 1.392 (3) | C18—C19 | 1.411 (4) |
| C3—N2 | 1.403 (2) | C19—C20 | 1.359 (4) |
| C4—C7 | 1.391 (3) | C19—H19 | 0.9300 |
| C4—H4 | 0.9300 | C20—C21 | 1.405 (3) |
| C5—C6 | 1.395 (3) | C20—H20 | 0.9300 |
| C5—H5 | 0.9300 | C21—N4 | 1.327 (3) |
| C6—C7 | 1.415 (3) | C21—H21 | 0.9300 |
| C6—C8 | 1.512 (3) | N1—H1A | 0.8600 |
| C7—C9 | 1.513 (3) | N2—Co1i | 2.1304 (17) |
| C8—O2 | 1.250 (3) | N3—Co1 | 2.1412 (18) |
| C8—O1 | 1.264 (3) | N4—Co1 | 2.1478 (18) |
| C9—O3 | 1.259 (2) | O4—Co1 | 2.0582 (14) |
| C9—O4 | 1.263 (2) | OW1—Co1 | 2.1859 (15) |
| C10—N3 | 1.330 (3) | OW1—H1C | 0.85 |
| C10—C11 | 1.400 (3) | OW1—H1D | 0.85 |
| C10—H10 | 0.9300 | OW2—Co1 | 2.0689 (16) |
| C11—C12 | 1.370 (4) | OW2—H2C | 0.86 |
| C11—H11 | 0.9300 | OW2—H2D | 0.83 |
| C12—C13 | 1.409 (4) | OW3—H3C | 0.87 |
| C12—H12 | 0.9300 | OW3—H3D | 0.84 |
| C13—C14 | 1.408 (3) | OW4—H4C | 0.85 |
| C13—C15 | 1.438 (4) | OW4—H4D | 0.86 |
| C14—N3 | 1.369 (3) | Co1—N2ii | 2.1304 (17) |
| C14—C16 | 1.437 (3) | | |
| | | |
| N2—C1—N1 | 113.57 (18) | C18—C17—H17 | 119.5 |
| N2—C1—H1 | 123.2 | C19—C18—C16 | 116.9 (2) |
| N1—C1—H1 | 123.2 | C19—C18—C17 | 124.1 (2) |
| N1—C2—C4 | 132.52 (19) | C16—C18—C17 | 118.9 (2) |
| N1—C2—C3 | 105.23 (17) | C20—C19—C18 | 120.0 (2) |
| C4—C2—C3 | 122.24 (18) | C20—C19—H19 | 120.0 |
| C5—C3—C2 | 120.06 (18) | C18—C19—H19 | 120.0 |
| C5—C3—N2 | 130.47 (19) | C19—C20—C21 | 119.2 (2) |
| C2—C3—N2 | 109.46 (17) | C19—C20—H20 | 120.4 |
| C7—C4—C2 | 117.49 (19) | C21—C20—H20 | 120.4 |
| C7—C4—H4 | 121.3 | N4—C21—C20 | 123.0 (2) |
| C2—C4—H4 | 121.3 | N4—C21—H21 | 118.5 |
| C3—C5—C6 | 118.51 (19) | C20—C21—H21 | 118.5 |
| C3—C5—H5 | 120.7 | C1—N1—C2 | 107.13 (17) |
| C6—C5—H5 | 120.7 | C1—N1—H1A | 126.4 |
| C5—C6—C7 | 120.88 (18) | C2—N1—H1A | 126.4 |
| C5—C6—C8 | 117.26 (18) | C1—N2—C3 | 104.61 (17) |
| C7—C6—C8 | 121.72 (17) | C1—N2—Co1i | 123.74 (14) |
| C4—C7—C6 | 120.81 (18) | C3—N2—Co1i | 130.77 (13) |
| C4—C7—C9 | 116.55 (18) | C10—N3—C14 | 117.8 (2) |
| C6—C7—C9 | 122.64 (18) | C10—N3—Co1 | 128.73 (16) |
| O2—C8—O1 | 125.1 (2) | C14—N3—Co1 | 113.40 (14) |
| O2—C8—C6 | 118.34 (19) | C21—N4—C16 | 118.0 (2) |
| O1—C8—C6 | 116.54 (18) | C21—N4—Co1 | 128.41 (16) |
| O3—C9—O4 | 125.49 (19) | C16—N4—Co1 | 113.55 (15) |
| O3—C9—C7 | 119.11 (18) | C9—O4—Co1 | 130.78 (13) |
| O4—C9—C7 | 115.30 (18) | Co1—OW1—H1C | 96 |
| N3—C10—C11 | 123.2 (2) | Co1—OW1—H1D | 116.4 |
| N3—C10—H10 | 118.4 | H1C—OW1—H1D | 114.1 |
| C11—C10—H10 | 118.4 | Co1—OW2—H2C | 114 |
| C12—C11—C10 | 119.4 (2) | Co1—OW2—H2D | 120.0 |
| C12—C11—H11 | 120.3 | H2C—OW2—H2D | 113.4 |
| C10—C11—H11 | 120.3 | H3C—OW3—H3D | 113.6 |
| C11—C12—C13 | 119.3 (2) | H4C—OW4—H4D | 114.7 |
| C11—C12—H12 | 120.3 | O4—Co1—OW2 | 176.10 (6) |
| C13—C12—H12 | 120.3 | O4—Co1—N2ii | 91.56 (6) |
| C14—C13—C12 | 117.7 (2) | OW2—Co1—N2ii | 89.40 (7) |
| C14—C13—C15 | 118.7 (2) | O4—Co1—N3 | 91.15 (6) |
| C12—C13—C15 | 123.6 (2) | OW2—Co1—N3 | 92.41 (7) |
| N3—C14—C13 | 122.6 (2) | N2ii—Co1—N3 | 99.75 (7) |
| N3—C14—C16 | 117.51 (19) | O4—Co1—N4 | 88.60 (6) |
| C13—C14—C16 | 119.9 (2) | OW2—Co1—N4 | 90.59 (7) |
| C17—C15—C13 | 121.7 (2) | N2ii—Co1—N4 | 177.70 (7) |
| C17—C15—H15 | 119.1 | N3—Co1—N4 | 77.95 (7) |
| C13—C15—H15 | 119.1 | O4—Co1—OW1 | 90.32 (6) |
| N4—C16—C18 | 122.8 (2) | OW2—Co1—OW1 | 85.92 (6) |
| N4—C16—C14 | 117.5 (2) | N2ii—Co1—OW1 | 89.04 (6) |
| C18—C16—C14 | 119.7 (2) | N3—Co1—OW1 | 171.05 (6) |
| C15—C17—C18 | 121.0 (2) | N4—Co1—OW1 | 93.26 (6) |
| C15—C17—H17 | 119.5 | | |
| Symmetry codes: (i) −x+2, y+1/2, −z+3/2; (ii) −x+2, y−1/2, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
| D—H···A | D—H | H···A | D···A | D—H···A |
| OW1—H1C···O3 | 0.85 | 1.83 | 2.650 (2) | 160 |
| OW2—H2D···OW3 | 0.83 | 1.88 | 2.693 (2) | 164 |
| N1—H1A···OW1iii | 0.86 | 2.05 | 2.837 (2) | 151 |
| OW1—H1D···O2iv | 0.85 | 1.82 | 2.654 (2) | 168 |
| OW2—H2C···O1iv | 0.86 | 1.77 | 2.619 (2) | 172 (3) |
| OW3—H3C···O3v | 0.87 | 1.92 | 2.726 (3) | 155 (3) |
| OW3—H3D···OW4vi | 0.84 | 2.38 | 2.940 (5) | 125 |
| OW4—H4C···OW3vii | 0.85 | 2.10 | 2.891 (4) | 154 (5) |
| OW4—H4C···OW2vii | 0.85 | 2.54 | 3.166 (4) | 131 (5) |
| OW4—H4D···O1ii | 0.86 | 2.06 | 2.837 (4) | 151 |
| Symmetry codes: (ii) −x+2, y−1/2, −z+3/2; (iii) x+1, y, z; (iv) −x+1, y−1/2, −z+3/2; (v) x, −y+1/2, z+1/2; (vi) x−1, y, z; (vii) −x+2, −y, −z+2. |
Selected bond lengths (Å) top| N2—Co1i | 2.1304 (17) | OW1—Co1 | 2.1859 (15) |
| N3—Co1 | 2.1412 (18) | OW2—Co1 | 2.0689 (16) |
| N4—Co1 | 2.1478 (18) | Co1—N2ii | 2.1304 (17) |
| O4—Co1 | 2.0582 (14) | | |
| Symmetry codes: (i) −x+2, y+1/2, −z+3/2; (ii) −x+2, y−1/2, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
| D—H···A | D—H | H···A | D···A | D—H···A |
| OW1—H1C···O3 | 0.85 | 1.83 | 2.650 (2) | 160 |
| OW2—H2D···OW3 | 0.83 | 1.88 | 2.693 (2) | 164.3 |
| N1—H1A···OW1iii | 0.86 | 2.05 | 2.837 (2) | 151.2 |
| OW1—H1D···O2iv | 0.85 | 1.82 | 2.654 (2) | 168.4 |
| OW2—H2C···O1iv | 0.86 | 1.77 | 2.619 (2) | 172 (3) |
| OW3—H3C···O3v | 0.87 | 1.92 | 2.726 (3) | 155 (3) |
| OW3—H3D···OW4vi | 0.84 | 2.38 | 2.940 (5) | 124.8 |
| OW4—H4C···OW3vii | 0.85 | 2.10 | 2.891 (4) | 154 (5) |
| OW4—H4C···OW2vii | 0.85 | 2.54 | 3.166 (4) | 131 (5) |
| OW4—H4D···O1ii | 0.86 | 2.06 | 2.837 (4) | 150.5 |
| Symmetry codes: (ii) −x+2, y−1/2, −z+3/2; (iii) x+1, y, z; (iv) −x+1, y−1/2, −z+3/2; (v) x, −y+1/2, z+1/2; (vi) x−1, y, z; (vii) −x+2, −y, −z+2. |
The authors thank Jiangsu University for supporting this work.
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The design and construction of supramolecular architectures have received considerable attention in recent years, in the structural investigation of 1H-benzimidazole-5,6-dicarboxylate complexes, it has been found that 1H-benzimidazole-5,6-dicarboxylate acid can function as a multidentate ligand (Lo et al., 2007; Gao et al., 2008; Yao et al., 2008), with versatile binding and coordination modes. 1,10-phenanthroline is also a good example for a bridging ligand that can link metal centers into extended networks, and a number of one-, two- and three- dimensional metal-1,10-phenanthroline frameworks have been generated (Chesnut et al., 1999). According to the procedure by Song et al. (Song et al., 2009), the reaction of 1H-benzimidazole-5,6-dicarboxylate acid with cobalt chloride in an alkaline aqueous solution yielded the CoII coordination polymer whose the crystal structure is reported here.
As illustrated in Fig. 1, the CoII atom exhibits a slightly distorted octahedral coordination sphere, defined by one N atom and one O atom [Co1i—N2 = 2.1304 (17) Å, Co1—O4 = 2.0582 (14) Å] from two different 1H-benzimidazole-5,6-dicarboxylate ligands, two N atoms [Co1—N3 = 2.1412 (18) Å, Co1—N4 = 2.1478 (18) Å] from one 1,10-phenanthroline ligand and two water molecules [Co1—OW1 = 2.1859 (15) Å, Co1—OW2 = 2.0689 (16) Å]. The metal atoms are linked by bidentate 1H-benzimidazole-5,6-dicarboxylate groups into one dimensional chain. Inter/intramolecular O—H···O and N—H···O hydrogen bonds between the carboxylate O atoms of 1H-benzimidazole-5,6-dicarboxylate and the coordinated water and solvent water molecules lead to a two-dimensional layer (Fig. 2). The layers are further self-assembled into a three-dimensional supramolecular network by intermolecular N-H···O hydrogen bonds between the imidazole units and carboxylate groups (Table 1). In the crystal structure, π-π stacking interactions between inversion-related phen ligands are also observed with a shortest centroid-centroid distance of 3.7536 (16) Å [between (N4/C16/C18/C19/C20/C21) and (N4/C16/C18/C19/C20/C21)viii with (viii) = 1-x, 1-y, 2-z)].