Poly[bis[aqua­mercury(I)]-di-μ-aqua-μ-1,5-naphthalene­disulfonato]

In the crystal structure of the title polymeric complex, [Hg₂(C₁₀H₆O₆S₂)(H₂O)₄]_n, the metal atom of an H₂O→Hg...Hg←H₂O unit [Hg←O_water = 2.124 (7) Å] is linked to the metal atom of an adjacent unit by two water molecules [Hg←O_water = 2.619 (7) and 2.872 (7) Å], giving rise to a polycationic chain. Adjacent chains are linked through the dianion via a weaker interaction [Hg...O_sulfonate = 3.062 (7) Å] to form layers. The H₂O→Hg...Hg←H₂O unit, the (H₂O→Hg)₂ parallelogram and the dianion all lie on centres of inversion. Hydrogen bonding consolidates the layers of the structure into a three-dimensional network architecture.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.011 Å
• R factor = 0.046
• wR factor = 0.136
• Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.31
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.23 Ratio

   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

   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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); 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.

Poly[bis[aquamercury(I)]-di-µ-aqua-µ-1,5-naphthalenedisulfonato]

Crystal data

[Hg2(C10H6O6S2)(H2O)4]	F(000) = 692
Mr = 759.51	Dx = 3.295 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3608 reflections
a = 13.199 (3) Å	θ = 3.8–26.2°
b = 5.699 (1) Å	µ = 20.36 mm^−1
c = 11.039 (2) Å	T = 295 K
β = 112.79 (3)°	Block, colourless
V = 765.5 (3) Å^3	0.31 × 0.26 × 0.13 mm
Z = 2

Data collection

Rigaku R-AXIS RAPID diffractometer	1759 independent reflections
Radiation source: fine-focus sealed tube	1526 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.090
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: numerical (NUMABS in ABSCORR; Higashi, 1995)	h = −17→17
Tmin = 0.002, Tmax = 0.177	k = −7→7
4829 measured reflections	l = −14→14

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.046	H-atom parameters constrained
wR(F^2) = 0.136	w = 1/[σ^2(Fo^2) + (0.0734P)^2 + 3.8951P] where P = (Fo^2 + 2Fc^2)/3
S = 1.11	(Δ/σ)max = 0.001
1759 reflections	Δρmax = 1.62 e Å^−3
111 parameters	Δρmin = −1.72 e Å^−3
36 restraints	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0069 (8)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Hg1	0.57380 (3)	0.64585 (7)	0.53826 (4)	0.0428 (2)
S1	0.7463 (2)	0.2789 (4)	0.4123 (2)	0.0290 (5)
O1W	0.7157 (7)	0.849 (1)	0.6432 (7)	0.037 (2)
O2W	0.5116 (5)	0.975 (1)	0.3585 (6)	0.040 (2)
O1	0.6908 (6)	0.498 (1)	0.3591 (7)	0.039 (2)
O2	0.7536 (5)	0.242 (1)	0.5446 (6)	0.036 (2)
O3	0.7000 (6)	0.082 (1)	0.3276 (7)	0.041 (2)
C1	0.8786 (6)	0.317 (1)	0.4216 (7)	0.024 (2)
C2	0.9133 (7)	0.153 (1)	0.3534 (8)	0.030 (2)
C3	1.0206 (7)	0.168 (2)	0.3621 (8)	0.033 (2)
C4	1.0895 (7)	0.342 (1)	0.4349 (8)	0.032 (2)
C5	1.0532 (4)	0.507 (1)	0.5021 (7)	0.028 (2)
H1W1	0.7210	0.8685	0.7218	0.045*
H1W2	0.7105	0.9820	0.6063	0.045*
H2W1	0.4624	0.9224	0.2881	0.048*
H2W2	0.5659	1.0210	0.3414	0.048*
H2	0.8660	0.0373	0.3033	0.036*
H3	1.0463	0.0586	0.3182	0.040*
H4	1.1612	0.3493	0.4393	0.038*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Hg1	0.0447 (3)	0.0464 (3)	0.0445 (3)	−0.0159 (2)	0.0252 (2)	−0.0088 (2)
S1	0.023 (1)	0.043 (1)	0.024 (1)	−0.006 (1)	0.013 (1)	0.000 (1)
O1W	0.051 (4)	0.034 (4)	0.039 (4)	−0.008 (3)	0.030 (3)	−0.005 (3)
O2W	0.025 (3)	0.055 (4)	0.038 (3)	−0.009 (3)	0.013 (3)	−0.004 (3)
O1	0.031 (3)	0.052 (4)	0.037 (3)	0.004 (3)	0.014 (3)	0.009 (3)
O2	0.029 (3)	0.055 (4)	0.030 (3)	−0.012 (3)	0.016 (3)	0.000 (3)
O3	0.024 (3)	0.062 (4)	0.045 (4)	−0.010 (3)	0.022 (3)	−0.011 (3)
C1	0.016 (3)	0.035 (4)	0.028 (3)	0.008 (3)	0.016 (3)	0.008 (3)
C2	0.032 (4)	0.037 (4)	0.029 (4)	−0.001 (3)	0.019 (3)	−0.001 (3)
C3	0.038 (5)	0.039 (4)	0.029 (4)	0.000 (3)	0.020 (4)	−0.003 (3)
C4	0.028 (4)	0.042 (5)	0.034 (4)	0.004 (3)	0.021 (4)	0.003 (3)
C5	0.028 (4)	0.040 (4)	0.016 (3)	−0.008 (3)	0.009 (3)	0.000 (3)

Geometric parameters (Å, º)

Hg1—Hg1^i	2.4488 (9)	C3—C4	1.375 (8)
Hg1—O1	3.062 (7)	C4—C5	1.394 (8)
Hg1—O1W	2.124 (7)	C5—C1^iii	1.392 (8)
Hg1—O2W	2.619 (7)	C5—C5^iii	1.390 (9)
Hg1—O2W^ii	2.872 (7)	O1W—H1W1	0.85
S1—O1	1.450 (8)	O1W—H1W2	0.85
S1—O2	1.441 (6)	O2W—H2W1	0.85
S1—O3	1.438 (8)	O2W—H2W2	0.85
S1—C1	1.723 (7)	C2—H2	0.93
C1—C2	1.383 (8)	C3—H3	0.93
C1—C5^iii	1.392 (8)	C4—H4	0.93
C2—C3	1.384 (8)
Hg1^i—Hg1—O1W	166.9 (2)	C1—C2—C3	117.9 (8)
Hg1^i—Hg1—O2W	104.5 (2)	C4—C3—C2	120.7 (8)
Hg1^i—Hg1—O2W^ii	105.4 (1)	C3—C4—C5	120.9 (7)
O1—Hg1—O1W	86.8 (2)	C1^iii—C5—C5^iii	118.1 (8)
O1—Hg1—O2W	78.2 (2)	C1^iii—C5—C4	122.3 (5)
O1—Hg1—O2W^ii	146.9 (2)	C5^iii—C5—C4	119.5 (8)
O1W—Hg1—O2W	88.5 (2)	Hg1—O1W—H1W1	109.5
O1W—Hg1—O2W^ii	76.8 (2)	Hg1—O1W—H1W2	109.5
O2W—Hg1—O2W^ii	72.9 (2)	H1W1—O1W—H1W2	109.5
Hg1—O2W—Hg1^ii	107.1 (2)	Hg1—O2W—H2W1	110.3
O1—S1—O3	112.8 (5)	Hg1^ii—O2W—H2W1	110.3
O1—S1—O2	111.3 (4)	Hg1—O2W—H2W2	110.3
O2—S1—O3	112.9 (4)	Hg1^ii—O2W—H2W2	110.3
O1—S1—C1	104.9 (4)	H2W1—O2W—H2W2	108.6
O2—S1—C1	106.8 (4)	C1—C2—H2	121.0
O3—S1—C1	107.6 (4)	C3—C2—H2	121.0
S1—O1—Hg1	106.1 (3)	C4—C3—H3	119.7
C2—C1—C5^iii	122.8 (7)	C2—C3—H3	119.7
C2—C1—S1	115.2 (6)	C3—C4—H4	119.6
C5^iii—C1—S1	122.0 (5)	C5—C4—H4	119.6
O1W—Hg1—O2W—Hg1^ii	−76.6 (3)	O2—S1—C1—C2	119.2 (7)
Hg1^i—Hg1—O2W—Hg1^ii	102.0 (2)	O1—S1—C1—C2	−122.6 (7)
O2W^ii—Hg1—O2W—Hg1^ii	0.0	O3—S1—C1—C5^iii	−179.2 (7)
O1—Hg1—O2W—Hg1^ii	−163.6 (2)	O2—S1—C1—C5^iii	−57.7 (8)
O3—S1—O1—Hg1	112.2 (4)	O1—S1—C1—C5^iii	60.5 (8)
O2—S1—O1—Hg1	−15.8 (5)	C5^iii—C1—C2—C3	0 (1)
C1—S1—O1—Hg1	−131.0 (3)	S1—C1—C2—C3	−177.0 (7)
O1W—Hg1—O1—S1	93.8 (4)	C1—C2—C3—C4	−1 (1)
Hg1^i—Hg1—O1—S1	−73.6 (4)	C2—C3—C4—C5	0 (1)
O2W—Hg1—O1—S1	−177.0 (4)	C3—C4—C5—C1^iii	178.9 (8)
O2W^ii—Hg1—O1—S1	153.4 (3)	C3—C4—C5—C5^iii	2 (2)
O3—S1—C1—C2	−2.3 (8)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1; (iii) −x+2, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O1^iv	0.85	1.87	2.68 (1)	157
O1W—H1W2···O2^v	0.85	1.81	2.62 (1)	158
O2W—H2W1···O1^vi	0.85	2.09	2.82 (1)	144
O2W—H2W2···O3^v	0.85	1.87	2.71 (1)	169

Symmetry codes: (iv) x, −y+3/2, z+1/2; (v) x, y+1, z; (vi) −x+1, y+1/2, −z+1/2.