Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805041188/is6152sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805041188/is6152Isup2.hkl |
CCDC reference: 296584
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.004 Å
- R factor = 0.023
- wR factor = 0.057
- Data-to-parameter ratio = 9.9
checkCIF/PLATON results
No syntax errors found
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.98 From the CIF: _reflns_number_total 2602 Count of symmetry unique reflns 1897 Completeness (_total/calc) 137.16% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 705 Fraction of Friedel pairs measured 0.372 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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
An aqueous solution (10 ml) of CoCl2·6H2O (0.20 mmol, 0.047 g) was added slowly to a solution (10 ml) of N,N-dimethylformamide containing 2,2'-bipyridine (0.20 mmol, 0.031 g) and 2-sulfobenzoic acid (0.20 mmol, 0.037 g). Red crystals of (I) suitable for X-ray diffraction analysis were obtained on allowing the solution to stand at room temperature for about two months.
Water H atoms were located in a difference map and refined with distance restraints O—H = 0.82 (1) Å and with Uiso(H) = 1.5Ueq(O). Other H atoms were positioned geometrically and allowed to ride on their parent atoms, with C—H = 0.93 Å and Uiso(H) = 1.2Ueq(C).
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: XP (Bruker, 2002); software used to prepare material for publication: SHELXL97.
[Co(C7H4O5S)(C10H8N2)(H2O)3] | F(000) = 482 |
Mr = 469.32 | Dx = 1.610 Mg m−3 |
Monoclinic, Pc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P -2yc | Cell parameters from 1079 reflections |
a = 7.4546 (7) Å | θ = 2.5–25.2° |
b = 12.3272 (11) Å | µ = 1.04 mm−1 |
c = 10.5333 (9) Å | T = 298 K |
β = 90.142 (11)° | Block, red |
V = 967.95 (15) Å3 | 0.32 × 0.25 × 0.17 mm |
Z = 2 |
Bruker SMART CCD area-detector diffractometer | 2602 independent reflections |
Radiation source: fine-focus sealed tube | 2565 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
ϕ and ω scans | θmax = 26.0°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −8→9 |
Tmin = 0.731, Tmax = 0.843 | k = −15→15 |
5336 measured reflections | l = −12→10 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.023 | H-atom parameters constrained |
wR(F2) = 0.057 | w = 1/[σ2(Fo2) + (0.0228P)2 + 0.0468P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max = 0.001 |
2602 reflections | Δρmax = 0.21 e Å−3 |
262 parameters | Δρmin = −0.24 e Å−3 |
2 restraints | Absolute structure: Flack (1983), with 1897 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.015 (10) |
[Co(C7H4O5S)(C10H8N2)(H2O)3] | V = 967.95 (15) Å3 |
Mr = 469.32 | Z = 2 |
Monoclinic, Pc | Mo Kα radiation |
a = 7.4546 (7) Å | µ = 1.04 mm−1 |
b = 12.3272 (11) Å | T = 298 K |
c = 10.5333 (9) Å | 0.32 × 0.25 × 0.17 mm |
β = 90.142 (11)° |
Bruker SMART CCD area-detector diffractometer | 2602 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | 2565 reflections with I > 2σ(I) |
Tmin = 0.731, Tmax = 0.843 | Rint = 0.021 |
5336 measured reflections |
R[F2 > 2σ(F2)] = 0.023 | H-atom parameters constrained |
wR(F2) = 0.057 | Δρmax = 0.21 e Å−3 |
S = 1.07 | Δρmin = −0.24 e Å−3 |
2602 reflections | Absolute structure: Flack (1983), with 1897 Friedel pairs |
262 parameters | Absolute structure parameter: 0.015 (10) |
2 restraints |
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. |
x | y | z | Uiso*/Ueq | ||
Co1 | 0.75555 (3) | 0.81413 (2) | 0.06926 (3) | 0.02901 (9) | |
S1 | 0.64956 (9) | 0.81690 (5) | 0.48475 (6) | 0.03447 (16) | |
O1 | 0.5925 (2) | 0.73049 (14) | 0.19754 (18) | 0.0325 (4) | |
O2 | 0.3141 (2) | 0.79215 (16) | 0.1713 (2) | 0.0439 (5) | |
O3 | 0.5840 (3) | 0.90778 (14) | 0.40835 (18) | 0.0408 (5) | |
O4 | 0.8146 (3) | 0.77107 (16) | 0.4378 (2) | 0.0451 (5) | |
O5 | 0.6566 (4) | 0.84418 (17) | 0.6185 (2) | 0.0542 (6) | |
O6 | 0.9540 (2) | 0.74925 (15) | 0.18803 (18) | 0.0395 (4) | |
H6A | 0.9241 | 0.7567 | 0.2625 | 0.059* | |
H6B | 1.0609 | 0.7648 | 0.1895 | 0.059* | |
O7 | 0.7481 (3) | 0.95047 (14) | 0.18624 (19) | 0.0438 (5) | |
H7A | 0.7120 | 0.9423 | 0.2591 | 0.066* | |
H7B | 0.7213 | 1.0130 | 0.1678 | 0.066* | |
O8 | 0.5243 (3) | 0.86858 (15) | −0.02745 (19) | 0.0432 (5) | |
H8A | 0.5205 | 0.9320 | −0.0504 | 0.065* | |
H8B | 0.4422 | 0.8408 | 0.0127 | 0.065* | |
N1 | 0.9399 (3) | 0.88320 (16) | −0.0602 (2) | 0.0330 (5) | |
N2 | 0.7909 (3) | 0.68890 (15) | −0.0661 (2) | 0.0339 (5) | |
C1 | 1.0184 (4) | 0.9796 (2) | −0.0480 (3) | 0.0414 (6) | |
H1 | 0.9844 | 1.0236 | 0.0195 | 0.050* | |
C2 | 1.1471 (4) | 1.0173 (2) | −0.1300 (3) | 0.0472 (7) | |
H2 | 1.1987 | 1.0853 | −0.1185 | 0.057* | |
C3 | 1.1972 (5) | 0.9526 (2) | −0.2289 (4) | 0.0531 (7) | |
H3 | 1.2852 | 0.9758 | −0.2853 | 0.064* | |
C4 | 1.1176 (4) | 0.8534 (3) | −0.2446 (3) | 0.0481 (7) | |
H4 | 1.1498 | 0.8088 | −0.3121 | 0.058* | |
C5 | 0.9878 (4) | 0.82048 (19) | −0.1581 (3) | 0.0338 (6) | |
C6 | 0.8982 (4) | 0.7123 (2) | −0.1650 (3) | 0.0348 (6) | |
C7 | 0.9237 (4) | 0.6398 (2) | −0.2631 (3) | 0.0463 (7) | |
H7 | 0.9935 | 0.6588 | −0.3328 | 0.056* | |
C8 | 0.8447 (5) | 0.5390 (3) | −0.2566 (3) | 0.0543 (8) | |
H8 | 0.8638 | 0.4883 | −0.3205 | 0.065* | |
C9 | 0.7380 (5) | 0.5142 (2) | −0.1553 (3) | 0.0527 (8) | |
H9 | 0.6842 | 0.4464 | −0.1490 | 0.063* | |
C10 | 0.7115 (4) | 0.5914 (2) | −0.0626 (3) | 0.0456 (7) | |
H10 | 0.6356 | 0.5753 | 0.0049 | 0.055* | |
C11 | 0.4336 (3) | 0.74470 (19) | 0.2331 (2) | 0.0298 (5) | |
C12 | 0.3883 (3) | 0.69362 (17) | 0.3601 (3) | 0.0295 (5) | |
C13 | 0.4818 (3) | 0.71406 (19) | 0.4726 (3) | 0.0311 (5) | |
C14 | 0.4466 (4) | 0.6548 (2) | 0.5817 (3) | 0.0441 (7) | |
H14 | 0.5070 | 0.6705 | 0.6568 | 0.053* | |
C15 | 0.3208 (4) | 0.5720 (3) | 0.5783 (3) | 0.0542 (8) | |
H15 | 0.3018 | 0.5295 | 0.6499 | 0.065* | |
C16 | 0.2240 (4) | 0.5524 (2) | 0.4694 (3) | 0.0511 (8) | |
H16 | 0.1377 | 0.4979 | 0.4683 | 0.061* | |
C17 | 0.2547 (4) | 0.6135 (2) | 0.3619 (3) | 0.0376 (6) | |
H17 | 0.1858 | 0.6015 | 0.2896 | 0.045* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.02392 (16) | 0.03124 (16) | 0.03187 (18) | −0.00049 (14) | 0.00387 (12) | 0.00286 (16) |
S1 | 0.0420 (4) | 0.0302 (3) | 0.0312 (4) | −0.0030 (3) | −0.0010 (3) | −0.0011 (3) |
O1 | 0.0233 (9) | 0.0372 (9) | 0.0370 (10) | 0.0008 (7) | 0.0073 (7) | 0.0057 (8) |
O2 | 0.0233 (10) | 0.0626 (12) | 0.0458 (12) | 0.0052 (9) | 0.0035 (8) | 0.0154 (10) |
O3 | 0.0539 (13) | 0.0290 (8) | 0.0394 (11) | −0.0014 (8) | 0.0037 (9) | 0.0001 (8) |
O4 | 0.0348 (11) | 0.0483 (10) | 0.0522 (12) | −0.0018 (9) | −0.0030 (9) | 0.0038 (10) |
O5 | 0.0810 (17) | 0.0447 (10) | 0.0368 (12) | −0.0108 (11) | −0.0035 (11) | −0.0051 (10) |
O6 | 0.0239 (9) | 0.0530 (11) | 0.0417 (11) | 0.0022 (8) | 0.0007 (7) | 0.0091 (9) |
O7 | 0.0606 (13) | 0.0328 (9) | 0.0380 (11) | 0.0009 (9) | 0.0081 (9) | 0.0027 (8) |
O8 | 0.0344 (10) | 0.0496 (11) | 0.0457 (12) | 0.0040 (9) | −0.0008 (8) | 0.0121 (9) |
N1 | 0.0285 (11) | 0.0326 (10) | 0.0378 (12) | −0.0026 (8) | 0.0016 (9) | 0.0055 (9) |
N2 | 0.0313 (12) | 0.0314 (11) | 0.0389 (13) | −0.0027 (9) | 0.0003 (10) | 0.0034 (9) |
C1 | 0.0402 (16) | 0.0341 (13) | 0.0499 (17) | −0.0039 (12) | −0.0027 (13) | 0.0044 (12) |
C2 | 0.0360 (15) | 0.0421 (15) | 0.0636 (19) | −0.0106 (12) | −0.0026 (14) | 0.0164 (15) |
C3 | 0.0386 (15) | 0.0601 (16) | 0.0606 (18) | −0.0075 (16) | 0.0109 (13) | 0.0188 (18) |
C4 | 0.0434 (16) | 0.0515 (16) | 0.0494 (18) | −0.0011 (14) | 0.0159 (13) | 0.0084 (14) |
C5 | 0.0298 (14) | 0.0370 (13) | 0.0346 (14) | 0.0009 (10) | 0.0032 (11) | 0.0054 (11) |
C6 | 0.0321 (14) | 0.0354 (12) | 0.0370 (15) | 0.0008 (11) | 0.0006 (11) | 0.0046 (11) |
C7 | 0.0509 (19) | 0.0456 (15) | 0.0422 (16) | 0.0018 (14) | 0.0088 (13) | −0.0004 (13) |
C8 | 0.057 (2) | 0.0491 (17) | 0.056 (2) | 0.0025 (15) | −0.0057 (16) | −0.0159 (15) |
C9 | 0.0540 (19) | 0.0417 (16) | 0.062 (2) | −0.0129 (14) | −0.0073 (17) | −0.0023 (16) |
C10 | 0.0453 (17) | 0.0395 (14) | 0.0518 (18) | −0.0117 (12) | 0.0012 (13) | 0.0097 (13) |
C11 | 0.0262 (13) | 0.0289 (11) | 0.0344 (14) | −0.0014 (10) | 0.0023 (10) | −0.0034 (10) |
C12 | 0.0233 (13) | 0.0257 (11) | 0.0396 (15) | 0.0057 (9) | 0.0084 (10) | −0.0014 (10) |
C13 | 0.0302 (13) | 0.0281 (11) | 0.0350 (14) | 0.0041 (10) | 0.0097 (10) | 0.0019 (10) |
C14 | 0.0454 (17) | 0.0485 (15) | 0.0384 (16) | 0.0035 (13) | 0.0076 (12) | 0.0059 (13) |
C15 | 0.0558 (19) | 0.0539 (18) | 0.053 (2) | −0.0030 (15) | 0.0173 (16) | 0.0232 (15) |
C16 | 0.0414 (17) | 0.0427 (15) | 0.069 (2) | −0.0089 (13) | 0.0157 (15) | 0.0083 (15) |
C17 | 0.0305 (14) | 0.0342 (13) | 0.0482 (17) | −0.0014 (11) | 0.0095 (11) | −0.0014 (12) |
Co1—O7 | 2.085 (2) | C2—H2 | 0.9300 |
Co1—O1 | 2.092 (2) | C3—C4 | 1.370 (5) |
Co1—O6 | 2.094 (2) | C3—H3 | 0.9300 |
Co1—O8 | 2.112 (2) | C4—C5 | 1.390 (4) |
Co1—N1 | 2.115 (2) | C4—H4 | 0.9300 |
Co1—N2 | 2.118 (2) | C5—C6 | 1.494 (4) |
S1—O4 | 1.441 (2) | C6—C7 | 1.379 (4) |
S1—O5 | 1.450 (2) | C7—C8 | 1.377 (4) |
S1—O3 | 1.4634 (18) | C7—H7 | 0.9300 |
S1—C13 | 1.785 (3) | C8—C9 | 1.365 (5) |
O1—C11 | 1.255 (3) | C8—H8 | 0.9300 |
O2—C11 | 1.249 (3) | C9—C10 | 1.378 (4) |
O6—H6A | 0.8202 | C9—H9 | 0.9300 |
O6—H6B | 0.8199 | C10—H10 | 0.9300 |
O7—H7A | 0.8198 | C11—C12 | 1.517 (4) |
O7—H7B | 0.8195 | C12—C13 | 1.397 (4) |
O8—H8A | 0.8194 | C12—C17 | 1.403 (4) |
O8—H8B | 0.8196 | C13—C14 | 1.387 (4) |
N1—C1 | 1.331 (3) | C14—C15 | 1.387 (5) |
N1—C5 | 1.338 (4) | C14—H14 | 0.9300 |
N2—C10 | 1.340 (3) | C15—C16 | 1.377 (5) |
N2—C6 | 1.345 (4) | C15—H15 | 0.9300 |
C1—C2 | 1.372 (4) | C16—C17 | 1.379 (4) |
C1—H1 | 0.9300 | C16—H16 | 0.9300 |
C2—C3 | 1.364 (5) | C17—H17 | 0.9300 |
O7—Co1—O1 | 90.00 (8) | C2—C3—H3 | 120.1 |
O7—Co1—O6 | 88.49 (8) | C4—C3—H3 | 120.1 |
O1—Co1—O6 | 80.58 (7) | C3—C4—C5 | 118.9 (3) |
O7—Co1—O8 | 90.41 (8) | C3—C4—H4 | 120.6 |
O1—Co1—O8 | 89.66 (7) | C5—C4—H4 | 120.6 |
O6—Co1—O8 | 170.18 (8) | N1—C5—C4 | 121.5 (2) |
O7—Co1—N1 | 94.23 (8) | N1—C5—C6 | 115.7 (2) |
O1—Co1—N1 | 173.49 (7) | C4—C5—C6 | 122.7 (3) |
O6—Co1—N1 | 94.57 (8) | N2—C6—C7 | 121.6 (2) |
O8—Co1—N1 | 95.25 (8) | N2—C6—C5 | 114.8 (2) |
O7—Co1—N2 | 171.44 (9) | C7—C6—C5 | 123.6 (3) |
O1—Co1—N2 | 98.51 (8) | C8—C7—C6 | 119.2 (3) |
O6—Co1—N2 | 92.05 (8) | C8—C7—H7 | 120.4 |
O8—Co1—N2 | 90.49 (8) | C6—C7—H7 | 120.4 |
N1—Co1—N2 | 77.21 (8) | C9—C8—C7 | 119.4 (3) |
O4—S1—O5 | 113.16 (14) | C9—C8—H8 | 120.3 |
O4—S1—O3 | 113.37 (12) | C7—C8—H8 | 120.3 |
O5—S1—O3 | 111.66 (12) | C8—C9—C10 | 118.9 (3) |
O4—S1—C13 | 107.17 (11) | C8—C9—H9 | 120.6 |
O5—S1—C13 | 105.05 (14) | C10—C9—H9 | 120.6 |
O3—S1—C13 | 105.68 (12) | N2—C10—C9 | 122.4 (3) |
C11—O1—Co1 | 132.32 (16) | N2—C10—H10 | 118.8 |
Co1—O6—H6A | 109.6 | C9—C10—H10 | 118.8 |
Co1—O6—H6B | 127.4 | O2—C11—O1 | 125.7 (2) |
H6A—O6—H6B | 102.7 | O2—C11—C12 | 119.7 (2) |
Co1—O7—H7A | 117.6 | O1—C11—C12 | 114.5 (2) |
Co1—O7—H7B | 128.6 | C13—C12—C17 | 118.0 (2) |
H7A—O7—H7B | 104.9 | C13—C12—C11 | 124.2 (2) |
Co1—O8—H8A | 118.3 | C17—C12—C11 | 117.5 (2) |
Co1—O8—H8B | 103.2 | C14—C13—C12 | 120.9 (2) |
H8A—O8—H8B | 121.7 | C14—C13—S1 | 116.5 (2) |
C1—N1—C5 | 118.2 (2) | C12—C13—S1 | 122.56 (19) |
C1—N1—Co1 | 125.7 (2) | C13—C14—C15 | 119.6 (3) |
C5—N1—Co1 | 115.97 (16) | C13—C14—H14 | 120.2 |
C10—N2—C6 | 118.4 (2) | C15—C14—H14 | 120.2 |
C10—N2—Co1 | 125.5 (2) | C16—C15—C14 | 120.4 (3) |
C6—N2—Co1 | 116.07 (16) | C16—C15—H15 | 119.8 |
N1—C1—C2 | 123.3 (3) | C14—C15—H15 | 119.8 |
N1—C1—H1 | 118.3 | C17—C16—C15 | 120.1 (3) |
C2—C1—H1 | 118.3 | C17—C16—H16 | 120.0 |
C3—C2—C1 | 118.3 (3) | C15—C16—H16 | 120.0 |
C3—C2—H2 | 120.8 | C16—C17—C12 | 120.9 (3) |
C1—C2—H2 | 120.8 | C16—C17—H17 | 119.6 |
C2—C3—C4 | 119.7 (3) | C12—C17—H17 | 119.6 |
D—H···A | D—H | H···A | D···A | D—H···A |
O8—H8B···O2 | 0.82 | 2.02 | 2.780 (3) | 155 |
O8—H8A···O3i | 0.82 | 2.08 | 2.873 (3) | 164 |
O7—H7B···O5i | 0.82 | 1.90 | 2.717 (3) | 178 |
O7—H7A···O3 | 0.82 | 1.89 | 2.692 (3) | 167 |
O6—H6B···O2ii | 0.82 | 1.93 | 2.741 (3) | 173 |
O6—H6A···O4 | 0.82 | 2.03 | 2.842 (3) | 172 |
Symmetry codes: (i) x, −y+2, z−1/2; (ii) x+1, y, z. |
Experimental details
Crystal data | |
Chemical formula | [Co(C7H4O5S)(C10H8N2)(H2O)3] |
Mr | 469.32 |
Crystal system, space group | Monoclinic, Pc |
Temperature (K) | 298 |
a, b, c (Å) | 7.4546 (7), 12.3272 (11), 10.5333 (9) |
β (°) | 90.142 (11) |
V (Å3) | 967.95 (15) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.04 |
Crystal size (mm) | 0.32 × 0.25 × 0.17 |
Data collection | |
Diffractometer | Bruker SMART CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2002) |
Tmin, Tmax | 0.731, 0.843 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 5336, 2602, 2565 |
Rint | 0.021 |
(sin θ/λ)max (Å−1) | 0.616 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.023, 0.057, 1.07 |
No. of reflections | 2602 |
No. of parameters | 262 |
No. of restraints | 2 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.21, −0.24 |
Absolute structure | Flack (1983), with 1897 Friedel pairs |
Absolute structure parameter | 0.015 (10) |
Computer programs: SMART (Bruker, 2002), SAINT (Bruker, 2002), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), XP (Bruker, 2002), SHELXL97.
Co1—O7 | 2.085 (2) | Co1—O8 | 2.112 (2) |
Co1—O1 | 2.092 (2) | Co1—N1 | 2.115 (2) |
Co1—O6 | 2.094 (2) | Co1—N2 | 2.118 (2) |
O7—Co1—O1 | 90.00 (8) | O6—Co1—N1 | 94.57 (8) |
O7—Co1—O6 | 88.49 (8) | O8—Co1—N1 | 95.25 (8) |
O1—Co1—O6 | 80.58 (7) | O7—Co1—N2 | 171.44 (9) |
O7—Co1—O8 | 90.41 (8) | O1—Co1—N2 | 98.51 (8) |
O1—Co1—O8 | 89.66 (7) | O6—Co1—N2 | 92.05 (8) |
O6—Co1—O8 | 170.18 (8) | O8—Co1—N2 | 90.49 (8) |
O7—Co1—N1 | 94.23 (8) | N1—Co1—N2 | 77.21 (8) |
O1—Co1—N1 | 173.49 (7) |
D—H···A | D—H | H···A | D···A | D—H···A |
O8—H8B···O2 | 0.82 | 2.02 | 2.780 (3) | 155 |
O8—H8A···O3i | 0.82 | 2.08 | 2.873 (3) | 164 |
O7—H7B···O5i | 0.82 | 1.90 | 2.717 (3) | 178 |
O7—H7A···O3 | 0.82 | 1.89 | 2.692 (3) | 167 |
O6—H6B···O2ii | 0.82 | 1.93 | 2.741 (3) | 173 |
O6—H6A···O4 | 0.82 | 2.03 | 2.842 (3) | 172 |
Symmetry codes: (i) x, −y+2, z−1/2; (ii) x+1, y, z. |
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Like other sulfobenzoic acids, such as 4-sulfobenzoic acid (Zhang et al., 2005) and 5-sulfoisophthalic acid (Li et al., 2005; Xiao & Morsali, 2005; Yuan et al., 2004), which show diverse coordination modes, 2-sulfobenzoic acid (o-H2sb) is also a versatile ligand and can function variously as a monodentate, bidentate or tridentate ligand; it can also bridge or chelate (Li & Yang, 2004; Su et al., 2005; Xiao et al., 2005). Here, we represent the title compound [Co(2,2'-bipy)(o-sb)(H2O)3] (2,2'-bipy is 2,2'-bipyridine), (I), in which the o-sb2− dianion functions in a monodentate coordination mode.
In (I), the CoII atom is in a distorted octahedral environment formed by three aqua O atoms, one carboxylate O atom from an o-sb2− dianion and two N atoms of a 2,2'-bipyridine ligand (Fig. 1 and Table 1). The o-sb2− ligand coordinates to the CoII centre in a monodentate mode, which is the same as observed in the previously reported compound [Mn(phen)2(o-sb)(H2O)]·3H2O (phen is 1,10-phenanthroline; Xiao, 2005). The dihedral angle between the planes of the o-sb2− ring and its carboxylate group is 59.7 (1)°, which is comparable with that in [Mn(phen)2(o-sb)(H2O)]·3H2O and much larger than that in [Ni(o-sb)(bpe)(H2O)2]·0.25H2O (Xiao et al., 2005). The dihedral angle between the o-sb2− ring and the mean plane of the 2,2'-bipyridine rings is 50.6 (2)°.
The stability of the crystal structure of (I) is enhanced significantly by hydrogen-bonding interactions (Table 2). There are three intramolecular hydrogen bonds between the coordinated water molecule and the uncoordinated carboxylate O atom (O8—H8B···O2), and between the coordinated water molecule and the uncoordinated sulfonate group (O7—H7A···O3 and O6—H6A···O4). Additional O6—H6B···O2, O8—H8A···O3 and O7—H7B···O5 intermolecular hydrogen bonds link neighbouring mononuclear units into a two-dimensional network structure (Fig. 2).