Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807045904/bh2133sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807045904/bh2133Isup2.hkl |
CCDC reference: 663645
A mixture of HL (549 mg, 1 mmol) and CoCO3 (60 mg, 0.5 mmol) was added into 15 ml water and stirred at room temperature for 1 h. Red crystals of (I) suitable for single-crystal X-ray diffraction analysis were obtained after leaving the solution to stand at room temperature for several days (56% yield based on CoCO3).
Water molecules O2W and O3W were found to be disordered over two positions, and refined with site occupancies 1/2 for O2WA, O2WB, O3WA and O3WB. Water H atoms and hydroxyl H4 atom were located in a difference Fourier map and refined with a regularized geometry, the O—H and H···H distances being restrained to 0.85 (1) and 1.34 (2) Å, respectively, and with Uiso(H) = 1.5Ueq(carrier O). The C-bonded H atoms were placed in idealized positions and allowed to ride on their respective parent atoms, with C—H distances constrained to 0.93 Å, and Uiso(H) = 1.2Ueq(carrier C).
The crystal structures of [Co(H2O)6]2+ with 3-carboxy-4-hydroxybenzenesulfonate as counter-ion (Ma et al., 2003) and [Co(NH3)6]3+ with 4-hydroxybenzenesulfonate (Sharma et al., 2006) have been reported. We have now characterized the title compound, [Co(H2O)6]2+ 4-hydroxybenzenesulfonate as a dihydrate, for which we report the synthesis and the crystal structure (Scheme, I).
As shown in Fig. 1, the asymmetric unit of (I) consists of one L- anion, one-half hexaaquacobalt(II) cation as well as one lattice water molecule. The CoII ion is located on an inversion center, and all other atoms are in general positions. The Co1 atom displays a slightly distorted octahedral environment, coordinated by six water molecules with the Co—O bond lengths ranging from 2.0574 (11) to 2.1032 (10) Å, similar to those found in the above cited hexaaquacobalt compound (Ma et al., 2003). The 4-hydroxybenzenesulfonate anion acts as a counter-ion, with normal bond lengths (Sharma et al., 2006).
The crystal structure of (I) can be regarded as a H-bonding 3-D framework, composed of alternating layers of [Co(H2O)6]2+ cations and L- sulfonate anions, with the lattice water molecules located in the channels along the [100] direction (Fig. 2). Within the sulfonate layers, the L- anions are connected to form a zigzag chain along the [010] direction through the inter-molecular O3···O4 H-bonds, with O3···O4 separation of 2.7543 (10) Å. The chains are bridged by hexaaquacobalt(II) cations through the O1W···O4 and O2W···O3 H-bonds [O1W···O4 = 2.7609 (9); O2WA···O3 = 2.8625 (12) Å] to form the 3-D framework. The O4W lattice water molecules H-bond to the O2W and O3W coordinated water molecules, and O1 and O2 atoms of L- anions, to further stabilize the crystal structure.
For related literature, see: Ma et al. (2003); Sharma et al. (2006).
Data collection: CrystalClear (Rigaku, 2002); cell refinement: CrystalClear (Rigaku, 2002); data reduction: CrystalClear (Rigaku, 2002); program(s) used to solve structure: SHELXTL (Siemens, 1994); program(s) used to refine structure: SHELXTL (Siemens, 1994); molecular graphics: SHELXTL (Siemens, 1994); software used to prepare material for publication: SHELXTL (Siemens, 1994).
[Co(H2O)6](C6H6O4S)2·2H2O | F(000) = 570 |
Mr = 549.38 | Dx = 1.704 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 5365 reflections |
a = 5.843 (2) Å | θ = 2.3–27.5° |
b = 7.224 (3) Å | µ = 1.07 mm−1 |
c = 25.459 (9) Å | T = 293 K |
β = 94.837 (1)° | Prism, red |
V = 1070.8 (7) Å3 | 0.40 × 0.30 × 0.20 mm |
Z = 2 |
Rigaku Mercury CCD diffractometer | 2427 independent reflections |
Radiation source: rotating anode generator | 2051 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
ω scans | θmax = 27.5°, θmin = 2.9° |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2002) | h = −7→7 |
Tmin = 0.673, Tmax = 0.814 | k = −7→9 |
7850 measured reflections | l = −32→32 |
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)] = 0.034 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.090 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0458P)2 + 0.0596P] where P = (Fo2 + 2Fc2)/3 |
2427 reflections | (Δ/σ)max = 0.009 |
199 parameters | Δρmax = 0.75 e Å−3 |
18 restraints | Δρmin = −0.57 e Å−3 |
[Co(H2O)6](C6H6O4S)2·2H2O | V = 1070.8 (7) Å3 |
Mr = 549.38 | Z = 2 |
Monoclinic, P21/c | Mo Kα radiation |
a = 5.843 (2) Å | µ = 1.07 mm−1 |
b = 7.224 (3) Å | T = 293 K |
c = 25.459 (9) Å | 0.40 × 0.30 × 0.20 mm |
β = 94.837 (1)° |
Rigaku Mercury CCD diffractometer | 2427 independent reflections |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2002) | 2051 reflections with I > 2σ(I) |
Tmin = 0.673, Tmax = 0.814 | Rint = 0.031 |
7850 measured reflections |
R[F2 > 2σ(F2)] = 0.034 | 18 restraints |
wR(F2) = 0.090 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | Δρmax = 0.75 e Å−3 |
2427 reflections | Δρmin = −0.57 e Å−3 |
199 parameters |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Co1 | 0.0000 | 1.0000 | 1.0000 | 0.01164 (3) | |
O1W | −0.14944 (9) | 0.91860 (7) | 0.926835 (19) | 0.03708 (16) | |
H1WA | −0.1214 (11) | 0.8278 (5) | 0.90746 (18) | 0.056* | |
H1WB | −0.2298 (8) | 0.9937 (5) | 0.9076 (2) | 0.056* | |
O2WA | 0.03598 (15) | 1.26230 (12) | 0.96743 (3) | 0.0185 (2) | 0.50 |
H2WA | 0.0732 (10) | 1.2458 (13) | 0.93638 (13) | 0.028* | 0.50 |
H2WB | −0.0793 (6) | 1.3331 (7) | 0.9643 (4) | 0.028* | 0.50 |
O2WB | 0.16007 (14) | 1.23240 (13) | 0.97331 (3) | 0.0186 (2) | 0.50 |
H2WC | 0.2844 (6) | 1.2132 (14) | 0.99136 (19) | 0.028* | 0.50 |
H2WD | 0.1907 (13) | 1.2767 (10) | 0.94403 (13) | 0.028* | 0.50 |
O3WA | 0.29704 (14) | 0.84098 (11) | 0.99253 (3) | 0.0149 (2) | 0.50 |
H3WA | 0.4229 (6) | 0.8969 (7) | 0.9974 (4) | 0.022* | 0.50 |
H3WB | 0.3033 (15) | 0.7408 (5) | 1.0096 (2) | 0.022* | 0.50 |
O3WB | 0.31335 (15) | 0.92872 (14) | 0.97466 (4) | 0.0284 (3) | 0.50 |
H3WC | 0.3241 (16) | 0.8382 (5) | 0.95388 (19) | 0.043* | 0.50 |
H3WD | 0.4383 (6) | 0.9879 (7) | 0.9752 (5) | 0.043* | 0.50 |
S1 | 0.19699 (3) | 0.55915 (2) | 0.865589 (6) | 0.01538 (4) | |
O1 | −0.04225 (7) | 0.60173 (6) | 0.873004 (17) | 0.01916 (12) | |
O2 | 0.36032 (8) | 0.67549 (6) | 0.897272 (17) | 0.02085 (12) | |
O3 | 0.24658 (8) | 0.36089 (6) | 0.873832 (16) | 0.02103 (12) | |
O4 | 0.35295 (8) | 0.67622 (7) | 0.642301 (17) | 0.02172 (12) | |
H4 | 0.4713 (12) | 0.7379 (11) | 0.6375 (3) | 0.033* | |
C1 | 0.23829 (10) | 0.60609 (8) | 0.79905 (2) | 0.01407 (15) | |
C2 | 0.07181 (11) | 0.55567 (9) | 0.75978 (2) | 0.01730 (16) | |
H2A | −0.0662 | 0.5051 | 0.7686 | 0.021* | |
C3 | 0.11117 (11) | 0.58080 (9) | 0.70694 (2) | 0.01842 (17) | |
H3A | −0.0005 | 0.5486 | 0.6803 | 0.022* | |
C4 | 0.32027 (11) | 0.65489 (8) | 0.69470 (2) | 0.01541 (15) | |
C5 | 0.48649 (11) | 0.70370 (9) | 0.73403 (2) | 0.01702 (16) | |
H5A | 0.6251 | 0.7532 | 0.7252 | 0.020* | |
C6 | 0.44820 (11) | 0.67946 (8) | 0.78660 (2) | 0.01726 (16) | |
H6A | 0.5604 | 0.7115 | 0.8131 | 0.021* | |
O4W | −0.30549 (11) | 1.49300 (7) | 0.96527 (3) | 0.0577 (2) | |
H4WA | −0.2574 (11) | 1.5769 (6) | 0.98621 (17) | 0.087* | |
H4WB | −0.4113 (7) | 1.5371 (9) | 0.94433 (18) | 0.087* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.01328 (5) | 0.01141 (5) | 0.01034 (5) | 0.00068 (4) | 0.00169 (4) | 0.00001 (4) |
O1W | 0.0524 (3) | 0.0345 (3) | 0.0210 (2) | 0.0267 (2) | −0.0169 (2) | −0.0160 (2) |
O2WA | 0.0286 (4) | 0.0132 (4) | 0.0146 (4) | 0.0043 (4) | 0.0066 (3) | 0.0016 (3) |
O2WB | 0.0186 (4) | 0.0219 (4) | 0.0154 (4) | −0.0024 (4) | 0.0016 (3) | 0.0043 (4) |
O3WA | 0.0150 (4) | 0.0159 (4) | 0.0139 (4) | 0.0008 (3) | 0.0016 (3) | −0.0006 (3) |
O3WB | 0.0135 (4) | 0.0342 (5) | 0.0379 (5) | −0.0018 (4) | 0.0050 (4) | −0.0190 (5) |
S1 | 0.02079 (7) | 0.01546 (7) | 0.01016 (6) | 0.00447 (6) | 0.00284 (6) | −0.00033 (6) |
O1 | 0.0213 (2) | 0.0205 (2) | 0.01664 (19) | 0.00334 (19) | 0.00750 (17) | −0.00017 (18) |
O2 | 0.0234 (2) | 0.0258 (2) | 0.01320 (19) | 0.0017 (2) | 0.00036 (18) | −0.00523 (18) |
O3 | 0.0315 (2) | 0.0187 (2) | 0.01380 (19) | 0.0059 (2) | 0.00675 (18) | 0.00249 (18) |
O4 | 0.0250 (2) | 0.0289 (2) | 0.01156 (19) | −0.0076 (2) | 0.00335 (18) | 0.00095 (18) |
C1 | 0.0184 (3) | 0.0134 (3) | 0.0106 (2) | 0.0033 (2) | 0.0022 (2) | −0.0001 (2) |
C2 | 0.0147 (3) | 0.0210 (3) | 0.0165 (3) | 0.0015 (3) | 0.0033 (2) | 0.0027 (2) |
C3 | 0.0163 (3) | 0.0252 (3) | 0.0133 (3) | −0.0005 (3) | −0.0015 (2) | 0.0009 (3) |
C4 | 0.0209 (3) | 0.0144 (3) | 0.0114 (2) | 0.0020 (3) | 0.0041 (2) | 0.0006 (2) |
C5 | 0.0171 (3) | 0.0155 (3) | 0.0186 (3) | −0.0037 (3) | 0.0025 (2) | 0.0023 (2) |
C6 | 0.0213 (3) | 0.0135 (3) | 0.0164 (3) | −0.0029 (3) | −0.0022 (3) | −0.0006 (2) |
O4W | 0.0375 (3) | 0.0214 (3) | 0.1061 (5) | −0.0087 (2) | −0.0417 (3) | 0.0174 (3) |
Co1—O3WB | 2.0574 (11) | O3WB—H3WD | 0.845 (4) |
Co1—O3WBi | 2.0574 (11) | S1—O1 | 1.4591 (7) |
Co1—O2WB | 2.0645 (11) | S1—O2 | 1.4621 (6) |
Co1—O2WBi | 2.0645 (11) | S1—O3 | 1.4728 (8) |
Co1—O1W | 2.0745 (8) | S1—C1 | 1.7640 (8) |
Co1—O1Wi | 2.0745 (8) | O4—C4 | 1.3721 (9) |
Co1—O2WA | 2.0861 (11) | O4—H4 | 0.840 (8) |
Co1—O2WAi | 2.0861 (11) | C1—C2 | 1.3836 (9) |
Co1—O3WA | 2.1032 (10) | C1—C6 | 1.3969 (10) |
Co1—O3WAi | 2.1032 (10) | C2—C3 | 1.3956 (10) |
O1W—H1WA | 0.845 (4) | C2—H2A | 0.9300 |
O1W—H1WB | 0.846 (4) | C3—C4 | 1.3931 (10) |
O2WA—H2WA | 0.846 (4) | C3—H3A | 0.9300 |
O2WA—H2WB | 0.844 (4) | C4—C5 | 1.3806 (9) |
O2WB—H2WC | 0.838 (4) | C5—C6 | 1.3868 (10) |
O2WB—H2WD | 0.844 (4) | C5—H5A | 0.9300 |
O3WA—H3WA | 0.839 (4) | C6—H6A | 0.9300 |
O3WA—H3WB | 0.843 (4) | O4W—H4WA | 0.840 (4) |
O3WB—H3WC | 0.847 (4) | O4W—H4WB | 0.844 (4) |
O3WB—Co1—O3WBi | 180.000 (1) | O2WAi—Co1—O3WAi | 110.40 (4) |
O3WB—Co1—O2WB | 70.15 (4) | O3WA—Co1—O3WAi | 180.00 (4) |
O3WBi—Co1—O2WB | 109.85 (4) | Co1—O1W—H1WA | 131.0 (4) |
O3WB—Co1—O2WBi | 109.85 (4) | Co1—O1W—H1WB | 120.6 (3) |
O3WBi—Co1—O2WBi | 70.15 (4) | H1WA—O1W—H1WB | 106.6 (5) |
O2WB—Co1—O2WBi | 180.0 | Co1—O2WA—H2WA | 106.6 (6) |
O3WB—Co1—O1W | 88.04 (4) | Co1—O2WA—H2WB | 118.8 (4) |
O3WBi—Co1—O1W | 91.96 (4) | H2WA—O2WA—H2WB | 105.2 (7) |
O2WB—Co1—O1W | 95.91 (3) | Co1—O2WB—H2WC | 94.6 (6) |
O2WBi—Co1—O1W | 84.09 (3) | Co1—O2WB—H2WD | 137.3 (5) |
O3WB—Co1—O1Wi | 91.96 (4) | H2WC—O2WB—H2WD | 108.0 (7) |
O3WBi—Co1—O1Wi | 88.04 (4) | Co1—O3WA—H3WA | 116.3 (4) |
O2WB—Co1—O1Wi | 84.09 (3) | Co1—O3WA—H3WB | 115.0 (6) |
O2WBi—Co1—O1Wi | 95.91 (3) | H3WA—O3WA—H3WB | 109.7 (8) |
O1W—Co1—O1Wi | 180.0 | Co1—O3WB—H3WC | 120.3 (7) |
O3WB—Co1—O2WA | 88.88 (4) | Co1—O3WB—H3WD | 131.2 (5) |
O3WBi—Co1—O2WA | 91.12 (4) | H3WC—O3WB—H3WD | 107.0 (9) |
O2WB—Co1—O2WA | 21.07 (3) | O1—S1—O2 | 113.29 (3) |
O2WBi—Co1—O2WA | 158.93 (3) | O1—S1—O3 | 111.45 (3) |
O1W—Co1—O2WA | 87.10 (3) | O2—S1—O3 | 111.65 (3) |
O1Wi—Co1—O2WA | 92.90 (3) | O1—S1—C1 | 107.09 (3) |
O3WB—Co1—O2WAi | 91.12 (4) | O2—S1—C1 | 106.47 (3) |
O3WBi—Co1—O2WAi | 88.88 (4) | O3—S1—C1 | 106.41 (3) |
O2WB—Co1—O2WAi | 158.93 (3) | C4—O4—H4 | 112.6 (5) |
O2WBi—Co1—O2WAi | 21.07 (3) | C2—C1—C6 | 120.88 (6) |
O1W—Co1—O2WAi | 92.90 (3) | C2—C1—S1 | 119.90 (5) |
O1Wi—Co1—O2WAi | 87.10 (3) | C6—C1—S1 | 118.99 (4) |
O2WA—Co1—O2WAi | 180.000 (1) | C1—C2—C3 | 119.96 (6) |
O3WB—Co1—O3WA | 21.88 (4) | C1—C2—H2A | 120.0 |
O3WBi—Co1—O3WA | 158.12 (4) | C3—C2—H2A | 120.0 |
O2WB—Co1—O3WA | 90.81 (4) | C4—C3—C2 | 118.98 (6) |
O2WBi—Co1—O3WA | 89.19 (4) | C4—C3—H3A | 120.5 |
O1W—Co1—O3WA | 92.99 (3) | C2—C3—H3A | 120.5 |
O1Wi—Co1—O3WA | 87.01 (3) | O4—C4—C5 | 121.96 (6) |
O2WA—Co1—O3WA | 110.40 (4) | O4—C4—C3 | 117.21 (5) |
O2WAi—Co1—O3WA | 69.60 (4) | C5—C4—C3 | 120.83 (6) |
O3WB—Co1—O3WAi | 158.12 (4) | C4—C5—C6 | 120.46 (6) |
O3WBi—Co1—O3WAi | 21.88 (4) | C4—C5—H5A | 119.8 |
O2WB—Co1—O3WAi | 89.19 (4) | C6—C5—H5A | 119.8 |
O2WBi—Co1—O3WAi | 90.81 (4) | C5—C6—C1 | 118.89 (5) |
O1W—Co1—O3WAi | 87.01 (3) | C5—C6—H6A | 120.6 |
O1Wi—Co1—O3WAi | 92.99 (3) | C1—C6—H6A | 120.6 |
O2WA—Co1—O3WAi | 69.60 (4) | H4WA—O4W—H4WB | 108.5 (6) |
O1—S1—C1—C2 | −41.52 (6) | C1—C2—C3—C4 | 0.72 (10) |
O2—S1—C1—C2 | −163.00 (5) | C2—C3—C4—O4 | 179.56 (6) |
O3—S1—C1—C2 | 77.78 (6) | C2—C3—C4—C5 | −0.24 (10) |
O1—S1—C1—C6 | 143.96 (5) | O4—C4—C5—C6 | −179.69 (6) |
O2—S1—C1—C6 | 22.48 (6) | C3—C4—C5—C6 | 0.10 (10) |
O3—S1—C1—C6 | −96.74 (6) | C4—C5—C6—C1 | −0.42 (9) |
C6—C1—C2—C3 | −1.07 (10) | C2—C1—C6—C5 | 0.91 (9) |
S1—C1—C2—C3 | −175.48 (5) | S1—C1—C6—C5 | 175.37 (5) |
Symmetry code: (i) −x, −y+2, −z+2. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WA···O1 | 0.85 (1) | 1.93 (1) | 2.7667 (11) | 171 (1) |
O1W—H1WB···O4ii | 0.85 (1) | 1.93 (1) | 2.7609 (9) | 168 (1) |
O2WA—H2WA···O3iii | 0.85 (1) | 2.13 (1) | 2.8625 (12) | 145 (1) |
O2WA—H2WB···O4W | 0.84 (1) | 1.76 (1) | 2.5967 (12) | 173 (1) |
O3WA—H3WB···O4Wi | 0.84 (1) | 1.81 (1) | 2.6398 (14) | 170 (1) |
O3WB—H3WC···O2 | 0.85 (1) | 1.89 (1) | 2.7193 (13) | 168 (1) |
O4—H4···O3iv | 0.840 (8) | 1.916 (7) | 2.7543 (10) | 175.6 (8) |
O4W—H4WA···O2WBv | 0.84 (1) | 1.79 (1) | 2.6227 (13) | 176 (1) |
O4W—H4WA···O2WAv | 0.84 (1) | 2.04 (1) | 2.8436 (12) | 160 (1) |
O4W—H4WB···O2vi | 0.84 (1) | 1.99 (1) | 2.8244 (10) | 172 (1) |
O2WB—H2WD···O3iii | 0.84 (1) | 1.94 (1) | 2.7833 (13) | 175 (1) |
O3WB—H3WD···O3WBvii | 0.85 (1) | 1.95 (1) | 2.6474 (19) | 140 (1) |
Symmetry codes: (i) −x, −y+2, −z+2; (ii) −x, y+1/2, −z+3/2; (iii) x, y+1, z; (iv) −x+1, y+1/2, −z+3/2; (v) −x, −y+3, −z+2; (vi) x−1, y+1, z; (vii) −x+1, −y+2, −z+2. |
Experimental details
Crystal data | |
Chemical formula | [Co(H2O)6](C6H6O4S)2·2H2O |
Mr | 549.38 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 293 |
a, b, c (Å) | 5.843 (2), 7.224 (3), 25.459 (9) |
β (°) | 94.837 (1) |
V (Å3) | 1070.8 (7) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.07 |
Crystal size (mm) | 0.40 × 0.30 × 0.20 |
Data collection | |
Diffractometer | Rigaku Mercury CCD |
Absorption correction | Multi-scan (CrystalClear; Rigaku, 2002) |
Tmin, Tmax | 0.673, 0.814 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 7850, 2427, 2051 |
Rint | 0.031 |
(sin θ/λ)max (Å−1) | 0.649 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.034, 0.090, 1.03 |
No. of reflections | 2427 |
No. of parameters | 199 |
No. of restraints | 18 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.75, −0.57 |
Computer programs: CrystalClear (Rigaku, 2002), SHELXTL (Siemens, 1994).
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WA···O1 | 0.845 (4) | 1.928 (4) | 2.7667 (11) | 171.4 (4) |
O1W—H1WB···O4i | 0.846 (4) | 1.927 (4) | 2.7609 (9) | 168.0 (5) |
O2WA—H2WA···O3ii | 0.846 (4) | 2.127 (6) | 2.8625 (12) | 145.2 (8) |
O2WA—H2WB···O4W | 0.844 (4) | 1.757 (4) | 2.5967 (12) | 172.7 (8) |
O3WA—H3WB···O4Wiii | 0.843 (4) | 1.806 (4) | 2.6398 (14) | 169.6 (5) |
O3WB—H3WC···O2 | 0.847 (4) | 1.886 (5) | 2.7193 (13) | 167.9 (5) |
O4—H4···O3iv | 0.840 (8) | 1.916 (7) | 2.7543 (10) | 175.6 (8) |
O4W—H4WA···O2WBv | 0.840 (4) | 1.785 (4) | 2.6227 (13) | 175.6 (4) |
O4W—H4WA···O2WAv | 0.840 (4) | 2.040 (5) | 2.8436 (12) | 160.1 (6) |
O4W—H4WB···O2vi | 0.844 (4) | 1.986 (5) | 2.8244 (10) | 171.9 (6) |
O2WB—H2WD···O3ii | 0.844 (4) | 1.941 (4) | 2.7833 (13) | 175.1 (6) |
O3WB—H3WD···O3WBvii | 0.845 (4) | 1.945 (8) | 2.6474 (19) | 139.8 (11) |
Symmetry codes: (i) −x, y+1/2, −z+3/2; (ii) x, y+1, z; (iii) −x, −y+2, −z+2; (iv) −x+1, y+1/2, −z+3/2; (v) −x, −y+3, −z+2; (vi) x−1, y+1, z; (vii) −x+1, −y+2, −z+2. |
The crystal structures of [Co(H2O)6]2+ with 3-carboxy-4-hydroxybenzenesulfonate as counter-ion (Ma et al., 2003) and [Co(NH3)6]3+ with 4-hydroxybenzenesulfonate (Sharma et al., 2006) have been reported. We have now characterized the title compound, [Co(H2O)6]2+ 4-hydroxybenzenesulfonate as a dihydrate, for which we report the synthesis and the crystal structure (Scheme, I).
As shown in Fig. 1, the asymmetric unit of (I) consists of one L- anion, one-half hexaaquacobalt(II) cation as well as one lattice water molecule. The CoII ion is located on an inversion center, and all other atoms are in general positions. The Co1 atom displays a slightly distorted octahedral environment, coordinated by six water molecules with the Co—O bond lengths ranging from 2.0574 (11) to 2.1032 (10) Å, similar to those found in the above cited hexaaquacobalt compound (Ma et al., 2003). The 4-hydroxybenzenesulfonate anion acts as a counter-ion, with normal bond lengths (Sharma et al., 2006).
The crystal structure of (I) can be regarded as a H-bonding 3-D framework, composed of alternating layers of [Co(H2O)6]2+ cations and L- sulfonate anions, with the lattice water molecules located in the channels along the [100] direction (Fig. 2). Within the sulfonate layers, the L- anions are connected to form a zigzag chain along the [010] direction through the inter-molecular O3···O4 H-bonds, with O3···O4 separation of 2.7543 (10) Å. The chains are bridged by hexaaquacobalt(II) cations through the O1W···O4 and O2W···O3 H-bonds [O1W···O4 = 2.7609 (9); O2WA···O3 = 2.8625 (12) Å] to form the 3-D framework. The O4W lattice water molecules H-bond to the O2W and O3W coordinated water molecules, and O1 and O2 atoms of L- anions, to further stabilize the crystal structure.