Buy article online - an online subscription or single-article purchase is required to access this article.
metal-organic compounds
The chains of the title compound, [Co(C7H4O6S)(C10H8N2)(H2O)2]n, adopt a zigzag conformation as they propagate via glide planes. The octahedral coordination of the Co atom comprises the O atoms of two water molecules, the N atoms of the heterocycle, the carboxyl O atom of the dianion and the sulfonyl O atom of a symmetry-related dianion. The water molecules form hydrogen bonds within the chain only.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805002904/om6227sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805002904/om6227Isup2.hkl |
CCDC reference: 269844
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.010 Å
- R factor = 0.072
- wR factor = 0.168
- Data-to-parameter ratio = 12.2
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.47 Ratio PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
catena-Poly[[cis-diaqua(2,2'-bipyridine)cobalt(II)]-µ-3-carboxylato-4- hydroxybenzenesulfonato] top
Crystal data top
[Co(C7H4O6S)(C10H8N2)(H2O)2] | F(000) = 956 |
Mr = 467.31 | Dx = 1.679 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 2900 reflections |
a = 14.425 (1) Å | θ = 2.9–26.1° |
b = 7.6138 (5) Å | µ = 1.09 mm−1 |
c = 18.129 (1) Å | T = 295 K |
β = 111.776 (1)° | Block, purple |
V = 1849.0 (2) Å3 | 0.23 × 0.16 × 0.10 mm |
Z = 4 |
Data collection top
Bruker SMART APEX area-detector diffractometer | 3233 independent reflections |
Radiation source: fine-focus sealed tube | 3135 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
φ and ω scans | θmax = 25.0°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −15→17 |
Tmin = 0.787, Tmax = 0.899 | k = −9→8 |
9285 measured reflections | l = −21→21 |
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)] = 0.072 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.168 | H-atom parameters constrained |
S = 1.34 | w = 1/[σ2(Fo2) + (0.0596P)2 + 5.6865P] where P = (Fo2 + 2Fc2)/3 |
3233 reflections | (Δ/σ)max = 0.001 |
265 parameters | Δρmax = 0.55 e Å−3 |
0 restraints | Δρmin = −0.68 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Co1 | 0.41184 (5) | 0.42354 (9) | 0.17967 (4) | 0.0210 (2) | |
S1 | 0.80127 (9) | 0.47625 (17) | 0.64860 (7) | 0.0199 (3) | |
O1 | 0.4868 (3) | 0.3853 (5) | 0.2981 (2) | 0.0363 (10) | |
O2 | 0.5986 (3) | 0.5996 (6) | 0.3397 (2) | 0.0484 (13) | |
O3 | 0.4402 (3) | 0.2027 (6) | 0.3987 (2) | 0.0409 (11) | |
O4 | 0.8435 (3) | 0.3190 (5) | 0.6940 (2) | 0.0268 (8) | |
O5 | 0.8628 (3) | 0.5547 (5) | 0.6105 (2) | 0.0304 (9) | |
O6 | 0.7744 (3) | 0.6009 (5) | 0.6987 (2) | 0.0292 (9) | |
O1w | 0.4931 (3) | 0.6655 (5) | 0.1843 (2) | 0.0310 (9) | |
O2w | 0.2945 (3) | 0.5464 (5) | 0.1949 (2) | 0.0342 (10) | |
N1 | 0.5116 (3) | 0.2892 (6) | 0.1395 (3) | 0.0316 (11) | |
N2 | 0.3412 (4) | 0.4402 (6) | 0.0541 (3) | 0.0306 (11) | |
C1 | 0.5543 (4) | 0.4723 (8) | 0.3523 (3) | 0.0277 (12) | |
C2 | 0.5793 (4) | 0.4046 (7) | 0.4356 (3) | 0.0240 (11) | |
C3 | 0.5207 (4) | 0.2768 (7) | 0.4530 (3) | 0.0259 (12) | |
C4 | 0.5457 (4) | 0.2222 (7) | 0.5313 (3) | 0.0278 (12) | |
C5 | 0.6294 (4) | 0.2833 (7) | 0.5904 (3) | 0.0265 (12) | |
C6 | 0.6899 (4) | 0.4063 (7) | 0.5728 (3) | 0.0201 (11) | |
C7 | 0.6628 (4) | 0.4700 (7) | 0.4967 (3) | 0.0232 (11) | |
C8 | 0.5952 (5) | 0.2139 (10) | 0.1869 (5) | 0.0538 (19) | |
C9 | 0.6587 (6) | 0.1265 (12) | 0.1570 (6) | 0.069 (3) | |
C10 | 0.6326 (6) | 0.1186 (11) | 0.0769 (6) | 0.064 (2) | |
C11 | 0.5472 (5) | 0.1967 (9) | 0.0276 (5) | 0.0494 (18) | |
C12 | 0.4867 (4) | 0.2821 (8) | 0.0603 (4) | 0.0334 (14) | |
C13 | 0.3913 (4) | 0.3678 (8) | 0.0130 (3) | 0.0324 (13) | |
C14 | 0.3541 (6) | 0.3752 (10) | −0.0700 (4) | 0.053 (2) | |
C15 | 0.2640 (7) | 0.4565 (12) | −0.1083 (4) | 0.064 (2) | |
C16 | 0.2125 (6) | 0.5316 (11) | −0.0659 (4) | 0.055 (2) | |
C17 | 0.2539 (5) | 0.5195 (9) | 0.0153 (4) | 0.0395 (15) | |
H3o | 0.4293 | 0.2487 | 0.3536 | 0.049* | |
H1w1 | 0.5318 | 0.6855 | 0.2319 | 0.037* | |
H1w2 | 0.4520 | 0.7500 | 0.1677 | 0.037* | |
H2w1 | 0.2832 | 0.4986 | 0.2331 | 0.041* | |
H2w2 | 0.3085 | 0.6542 | 0.2053 | 0.041* | |
H4 | 0.5046 | 0.1426 | 0.5436 | 0.033* | |
H5 | 0.6461 | 0.2432 | 0.6422 | 0.032* | |
H7 | 0.7008 | 0.5580 | 0.4860 | 0.028* | |
H8 | 0.6121 | 0.2195 | 0.2416 | 0.065* | |
H9 | 0.7174 | 0.0749 | 0.1911 | 0.083* | |
H10 | 0.6733 | 0.0594 | 0.0557 | 0.076* | |
H11 | 0.5297 | 0.1928 | −0.0272 | 0.059* | |
H14 | 0.3895 | 0.3262 | −0.0986 | 0.064* | |
H15 | 0.2375 | 0.4609 | −0.1635 | 0.077* | |
H16 | 0.1519 | 0.5884 | −0.0914 | 0.066* | |
H17 | 0.2197 | 0.5687 | 0.0448 | 0.047* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0235 (4) | 0.0225 (4) | 0.0179 (4) | 0.0021 (3) | 0.0085 (3) | 0.0009 (3) |
S1 | 0.0214 (6) | 0.0188 (7) | 0.0174 (6) | −0.0017 (5) | 0.0050 (5) | −0.0011 (5) |
O1 | 0.045 (2) | 0.035 (2) | 0.0179 (19) | −0.0134 (19) | −0.0009 (18) | 0.0016 (17) |
O2 | 0.052 (3) | 0.057 (3) | 0.026 (2) | −0.029 (2) | 0.003 (2) | 0.009 (2) |
O3 | 0.037 (2) | 0.041 (3) | 0.030 (2) | −0.016 (2) | −0.0054 (19) | 0.0091 (19) |
O4 | 0.031 (2) | 0.021 (2) | 0.0255 (19) | 0.0025 (16) | 0.0061 (16) | −0.0016 (16) |
O5 | 0.027 (2) | 0.039 (2) | 0.025 (2) | −0.0043 (17) | 0.0089 (16) | 0.0022 (17) |
O6 | 0.038 (2) | 0.021 (2) | 0.028 (2) | −0.0028 (17) | 0.0117 (17) | −0.0027 (16) |
O1w | 0.035 (2) | 0.029 (2) | 0.028 (2) | 0.0018 (17) | 0.0111 (17) | 0.0039 (17) |
O2w | 0.050 (3) | 0.022 (2) | 0.045 (2) | 0.0045 (18) | 0.034 (2) | 0.0010 (18) |
N1 | 0.035 (3) | 0.032 (3) | 0.035 (3) | 0.004 (2) | 0.021 (2) | −0.001 (2) |
N2 | 0.034 (3) | 0.032 (3) | 0.026 (2) | −0.007 (2) | 0.013 (2) | −0.001 (2) |
C1 | 0.026 (3) | 0.031 (3) | 0.025 (3) | 0.001 (2) | 0.009 (2) | 0.004 (2) |
C2 | 0.026 (3) | 0.021 (3) | 0.024 (3) | 0.002 (2) | 0.008 (2) | 0.001 (2) |
C3 | 0.020 (3) | 0.027 (3) | 0.027 (3) | 0.000 (2) | 0.003 (2) | −0.001 (2) |
C4 | 0.026 (3) | 0.029 (3) | 0.029 (3) | −0.007 (2) | 0.011 (2) | 0.003 (2) |
C5 | 0.025 (3) | 0.027 (3) | 0.021 (3) | −0.001 (2) | 0.001 (2) | 0.007 (2) |
C6 | 0.017 (2) | 0.019 (3) | 0.021 (3) | 0.000 (2) | 0.004 (2) | −0.002 (2) |
C7 | 0.027 (3) | 0.019 (3) | 0.026 (3) | −0.003 (2) | 0.013 (2) | −0.001 (2) |
C8 | 0.045 (4) | 0.064 (5) | 0.056 (4) | 0.024 (4) | 0.023 (4) | 0.016 (4) |
C9 | 0.051 (5) | 0.080 (6) | 0.094 (7) | 0.032 (4) | 0.048 (5) | 0.023 (5) |
C10 | 0.070 (5) | 0.054 (5) | 0.095 (7) | 0.004 (4) | 0.064 (5) | −0.011 (5) |
C11 | 0.057 (4) | 0.046 (4) | 0.065 (5) | −0.012 (4) | 0.046 (4) | −0.017 (4) |
C12 | 0.044 (3) | 0.024 (3) | 0.046 (4) | −0.010 (3) | 0.033 (3) | −0.005 (3) |
C13 | 0.040 (3) | 0.035 (3) | 0.027 (3) | −0.016 (3) | 0.017 (3) | −0.007 (2) |
C14 | 0.081 (5) | 0.052 (4) | 0.035 (4) | −0.021 (4) | 0.031 (4) | −0.012 (3) |
C15 | 0.080 (6) | 0.076 (6) | 0.026 (4) | −0.023 (5) | 0.007 (4) | 0.002 (4) |
C16 | 0.048 (4) | 0.061 (5) | 0.037 (4) | −0.005 (4) | −0.005 (3) | 0.018 (4) |
C17 | 0.037 (3) | 0.042 (4) | 0.034 (3) | 0.002 (3) | 0.006 (3) | 0.011 (3) |
Geometric parameters (Å, º) top
Co1—O1 | 2.036 (4) | C9—C10 | 1.360 (12) |
Co1—O4i | 2.154 (4) | C10—C11 | 1.361 (11) |
Co1—O1w | 2.168 (4) | C11—C12 | 1.385 (8) |
Co1—O2w | 2.040 (4) | C12—C13 | 1.476 (9) |
Co1—N1 | 2.103 (4) | C13—C14 | 1.399 (9) |
Co1—N2 | 2.125 (5) | C14—C15 | 1.373 (11) |
S1—O5 | 1.440 (4) | C15—C16 | 1.376 (11) |
S1—O4 | 1.453 (4) | C16—C17 | 1.371 (9) |
S1—O6 | 1.462 (4) | O3—H3o | 0.85 |
S1—C6 | 1.765 (5) | O1w—H1w1 | 0.85 |
O1—C1 | 1.281 (7) | O1w—H1w2 | 0.85 |
O2—C1 | 1.229 (7) | O2w—H2w1 | 0.85 |
O3—C3 | 1.337 (6) | O2w—H2w2 | 0.85 |
N1—C8 | 1.324 (8) | C4—H4 | 0.93 |
N1—C12 | 1.346 (7) | C5—H5 | 0.93 |
N2—C13 | 1.336 (7) | C7—H7 | 0.93 |
N2—C17 | 1.337 (8) | C8—H8 | 0.93 |
C1—C2 | 1.507 (7) | C9—H9 | 0.93 |
C2—C7 | 1.392 (7) | C10—H10 | 0.93 |
C2—C3 | 1.400 (7) | C11—H11 | 0.93 |
C3—C4 | 1.393 (7) | C14—H14 | 0.93 |
C4—C5 | 1.365 (7) | C15—H15 | 0.93 |
C5—C6 | 1.395 (7) | C16—H16 | 0.93 |
C6—C7 | 1.375 (7) | C17—H17 | 0.93 |
C8—C9 | 1.394 (10) | ||
O1—Co1—O4i | 80.7 (2) | N1—C8—C9 | 121.8 (7) |
O1—Co1—O1w | 90.7 (2) | C10—C9—C8 | 118.3 (7) |
O1—Co1—O2w | 93.8 (2) | C9—C10—C11 | 120.4 (7) |
O1—Co1—N1 | 97.5 (2) | C10—C11—C12 | 119.0 (7) |
O1—Co1—N2 | 174.1 (2) | N1—C12—C11 | 121.0 (6) |
O4i—Co1—O1w | 171.4 (1) | N1—C12—C13 | 115.2 (5) |
O4i—Co1—O2w | 86.4 (2) | C11—C12—C13 | 123.9 (6) |
O4i—Co1—N1 | 91.6 (2) | N2—C13—C14 | 120.9 (6) |
O4i—Co1—N2 | 97.0 (2) | N2—C13—C12 | 116.0 (5) |
O1w—Co1—O2w | 93.9 (2) | C14—C13—C12 | 123.1 (6) |
O1w—Co1—N1 | 89.9 (2) | C15—C14—C13 | 118.4 (7) |
O1w—Co1—N2 | 91.6 (2) | C14—C15—C16 | 120.8 (7) |
O2w—Co1—N1 | 168.0 (2) | C17—C16—C15 | 117.5 (7) |
O2w—Co1—N2 | 91.4 (2) | N2—C17—C16 | 123.1 (7) |
N1—Co1—N2 | 77.1 (2) | C3—O3—H3o | 109.5 |
O5—S1—O4 | 114.3 (2) | Co1—O1w—H1w1 | 109.5 |
O5—S1—O6 | 112.4 (2) | Co1—O1w—H1w2 | 109.5 |
O4—S1—O6 | 109.6 (2) | H1w1—O1w—H1w2 | 109.5 |
O5—S1—C6 | 107.3 (2) | Co1—O2w—H2w1 | 109.5 |
O4—S1—C6 | 105.1 (2) | Co1—O2w—H2w2 | 109.5 |
O6—S1—C6 | 107.7 (2) | H2w1—O2w—H2w2 | 109.5 |
C1—O1—Co1 | 133.6 (4) | C5—C4—H4 | 119.4 |
S1—O4—Co1ii | 138.8 (2) | C3—C4—H4 | 119.4 |
C8—N1—C12 | 119.5 (5) | C4—C5—H5 | 120.1 |
C8—N1—Co1 | 124.2 (4) | C6—C5—H5 | 120.1 |
C12—N1—Co1 | 116.3 (4) | C6—C7—H7 | 119.6 |
C13—N2—C17 | 119.5 (5) | C2—C7—H7 | 119.6 |
C13—N2—Co1 | 115.4 (4) | N1—C8—H8 | 119.1 |
C17—N2—Co1 | 125.1 (4) | C9—C8—H8 | 119.1 |
O2—C1—O1 | 124.4 (5) | C10—C9—H9 | 120.8 |
O2—C1—C2 | 120.6 (5) | C8—C9—H9 | 120.8 |
O1—C1—C2 | 115.0 (5) | C9—C10—H10 | 119.8 |
C7—C2—C3 | 119.1 (5) | C11—C10—H10 | 119.8 |
C7—C2—C1 | 119.4 (5) | C10—C11—H11 | 120.5 |
C3—C2—C1 | 121.5 (5) | C12—C11—H11 | 120.5 |
O3—C3—C4 | 116.7 (5) | C15—C14—H14 | 120.8 |
O3—C3—C2 | 124.1 (5) | C13—C14—H14 | 120.8 |
C4—C3—C2 | 119.2 (5) | C14—C15—H15 | 119.6 |
C5—C4—C3 | 121.1 (5) | C16—C15—H15 | 119.6 |
C4—C5—C6 | 119.7 (5) | C17—C16—H16 | 121.3 |
C7—C6—C5 | 119.8 (5) | C15—C16—H16 | 121.3 |
C7—C6—S1 | 120.8 (4) | N2—C17—H17 | 118.5 |
C5—C6—S1 | 119.4 (4) | C16—C17—H17 | 118.5 |
C6—C7—C2 | 120.8 (5) | ||
O2w—Co1—O1—C1 | −93.6 (5) | C4—C5—C6—C7 | 2.5 (8) |
N1—Co1—O1—C1 | 90.3 (5) | C4—C5—C6—S1 | −176.8 (4) |
O4i—Co1—O1—C1 | −179.3 (6) | O5—S1—C6—C7 | −17.4 (5) |
O1w—Co1—O1—C1 | 0.4 (5) | O4—S1—C6—C7 | −139.4 (4) |
O5—S1—O4—Co1ii | −48.0 (4) | O6—S1—C6—C7 | 103.8 (4) |
O6—S1—O4—Co1ii | −175.1 (3) | O5—S1—C6—C5 | 161.9 (4) |
C6—S1—O4—Co1ii | 69.4 (4) | O4—S1—C6—C5 | 40.0 (5) |
O1—Co1—N1—C8 | −1.1 (6) | O6—S1—C6—C5 | −76.8 (5) |
O2w—Co1—N1—C8 | −161.8 (8) | C5—C6—C7—C2 | −4.5 (8) |
N2—Co1—N1—C8 | −178.6 (6) | S1—C6—C7—C2 | 174.8 (4) |
O4i—Co1—N1—C8 | −81.9 (6) | C3—C2—C7—C6 | 2.3 (8) |
O1w—Co1—N1—C8 | 89.6 (6) | C1—C2—C7—C6 | −177.5 (5) |
O1—Co1—N1—C12 | 179.1 (4) | C12—N1—C8—C9 | 0 (1) |
O2w—Co1—N1—C12 | 18 (1) | Co1—N1—C8—C9 | −180.0 (6) |
N2—Co1—N1—C12 | 1.5 (4) | N1—C8—C9—C10 | 0 (1) |
O4i—Co1—N1—C12 | 98.3 (4) | C8—C9—C10—C11 | 1 (1) |
O1w—Co1—N1—C12 | −90.2 (4) | C9—C10—C11—C12 | −1 (1) |
O2w—Co1—N2—C13 | −178.4 (4) | C8—N1—C12—C11 | 0.2 (9) |
N1—Co1—N2—C13 | −1.8 (4) | Co1—N1—C12—C11 | −180.0 (4) |
O4i—Co1—N2—C13 | −91.9 (4) | C8—N1—C12—C13 | 179.1 (6) |
O1w—Co1—N2—C13 | 87.6 (4) | Co1—N1—C12—C13 | −1.0 (6) |
O2w—Co1—N2—C17 | 3.3 (5) | C10—C11—C12—N1 | 0.3 (10) |
N1—Co1—N2—C17 | 179.8 (5) | C10—C11—C12—C13 | −178.5 (6) |
O4i—Co1—N2—C17 | 89.8 (5) | C17—N2—C13—C14 | 0.5 (9) |
O1w—Co1—N2—C17 | −90.7 (5) | Co1—N2—C13—C14 | −178.0 (5) |
Co1—O1—C1—O2 | −9.2 (9) | C17—N2—C13—C12 | −179.7 (5) |
Co1—O1—C1—C2 | 172.5 (4) | Co1—N2—C13—C12 | 1.9 (6) |
O2—C1—C2—C7 | −9.5 (8) | N1—C12—C13—N2 | −0.6 (7) |
O1—C1—C2—C7 | 168.9 (5) | C11—C12—C13—N2 | 178.3 (6) |
O2—C1—C2—C3 | 170.7 (5) | N1—C12—C13—C14 | 179.3 (6) |
O1—C1—C2—C3 | −10.9 (8) | C11—C12—C13—C14 | −1.8 (9) |
C7—C2—C3—O3 | −178.7 (5) | N2—C13—C14—C15 | −1 (1) |
C1—C2—C3—O3 | 1.1 (8) | C12—C13—C14—C15 | 179.3 (6) |
C7—C2—C3—C4 | 1.9 (8) | C13—C14—C15—C16 | 1 (1) |
C1—C2—C3—C4 | −178.3 (5) | C14—C15—C16—C17 | −1 (1) |
O3—C3—C4—C5 | 176.6 (5) | C13—N2—C17—C16 | −0.3 (9) |
C2—C3—C4—C5 | −3.9 (8) | Co1—N2—C17—C16 | 178.0 (5) |
C3—C4—C5—C6 | 1.7 (8) | C15—C16—C17—N2 | 1 (1) |
Symmetry codes: (i) x−1/2, −y+1/2, z−1/2; (ii) x+1/2, −y+1/2, z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3o···O1 | 0.85 | 1.84 | 2.574 (6) | 143 |
O1w—H1w1···O2 | 0.85 | 1.94 | 2.706 (6) | 149 |
O1w—H1w2···O5iii | 0.85 | 1.99 | 2.827 (5) | 169 |
O2w—H2w2···O6iii | 0.85 | 1.92 | 2.705 (5) | 153 |
O2w—H2w1···O6iv | 0.85 | 1.89 | 2.718 (5) | 166 |
Symmetry codes: (iii) x−1/2, −y+3/2, z−1/2; (iv) −x+1, −y+1, −z+1. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register