Polymeric di­aqua(μ₆-1,5-naphthalene­disulfonato)­barium(II)

The Ba atom in the title compound, poly­[[di­aqua­barium(II)]-μ₆-1,5-naphthalene­disulfonato], [Ba(C₁₀H₆S₂O₆)(H₂O)₂]_n, lies on a special position of site symmetry 2 and the dianion on an inversion centre. The Ba atom interacts with the O atoms of six different dianionic groups in the three-dimensional network and exhibits a square antiprismatic coordin­ation.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.027
• wR factor = 0.065
• Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.245     0.530
            Tmin' and Tmax expected:      0.282     0.530
            RR' =      0.866
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.81
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.98(4), Rep   1.980(10) ......       4.00 su-Rat
              H2#  -O2      1.555   2.656

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   6 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 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[[diaquabarium(II)]-µ₆-1,5-naphthalenedisulfonato]

Crystal data

[Ba(C10H6S2O6)(H2O)2]	F(000) = 888
Mr = 459.64	Dx = 2.299 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 6301 reflections
a = 22.274 (4) Å	θ = 3.7–27.5°
b = 5.715 (1) Å	µ = 3.34 mm^−1
c = 10.443 (2) Å	T = 295 K
β = 92.56 (3)°	Prism, colourless
V = 1328.0 (4) Å^3	0.37 × 0.24 × 0.19 mm
Z = 4

Data collection

Rigaki R-AXIS RAPID IP diffractometer	1525 independent reflections
Radiation source: fine-focus sealed tube	1495 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.045
ω scan	θmax = 27.5°, θmin = 3.7°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −28→28
Tmin = 0.245, Tmax = 0.530	k = −7→7
6313 measured reflections	l = −13→13

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)] = 0.027	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.065	w = 1/[σ^2(Fo^2) + (0.0372P)^2 + 1.6623P] where P = (Fo^2 + 2Fc^2)/3
S = 1.12	(Δ/σ)max = 0.001
1525 reflections	Δρmax = 0.72 e Å^−3
103 parameters	Δρmin = −1.38 e Å^−3
3 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0071 (6)

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

	x	y	z	Uiso*/Ueq
Ba1	0.5000	0.84452 (3)	0.7500	0.0167 (1)
S1	0.59787 (3)	0.6843 (1)	0.44019 (6)	0.0160 (2)
O1w	0.4506 (1)	1.1768 (3)	0.8992 (3)	0.0392 (6)
O1	0.5807 (1)	0.6643 (3)	0.5735 (2)	0.0226 (4)
O2	0.5904 (1)	0.9231 (3)	0.3917 (2)	0.0230 (4)
O3	0.5687 (1)	0.5113 (3)	0.3573 (2)	0.0255 (4)
C1	0.6762 (1)	0.6263 (4)	0.4385 (2)	0.0159 (5)
C2	0.6946 (1)	0.4413 (4)	0.3665 (2)	0.0205 (5)
C3	0.7560 (1)	0.3975 (4)	0.3562 (3)	0.0226 (5)
C4	0.7983 (1)	0.5361 (4)	0.4155 (2)	0.0206 (5)
C5	0.7812 (1)	0.7266 (4)	0.4939 (2)	0.0154 (4)
H1w1	0.436 (2)	1.312 (4)	0.885 (4)	0.059*
H1w2	0.438 (2)	1.122 (7)	0.968 (3)	0.059*
H2	0.6663	0.3450	0.3247	0.025*
H3	0.7681	0.2710	0.3076	0.027*
H4	0.8388	0.5063	0.4048	0.025*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.0132 (2)	0.0144 (2)	0.0223 (2)	0.000	0.0006 (1)	0.000
S1	0.0141 (3)	0.0146 (3)	0.0191 (3)	−0.0012 (2)	−0.0003 (2)	−0.0013 (2)
O1w	0.048 (2)	0.020 (1)	0.052 (2)	0.003 (1)	0.026 (1)	0.001 (1)
O1	0.023 (1)	0.022 (1)	0.023 (1)	0.000 (1)	0.007 (1)	0.000 (1)
O2	0.023 (1)	0.018 (1)	0.028 (1)	0.001 (1)	−0.003 (1)	0.004 (1)
O3	0.017 (1)	0.025 (1)	0.035 (1)	−0.004 (1)	−0.003 (1)	−0.010 (1)
C1	0.014 (1)	0.015 (1)	0.019 (1)	0.000 (1)	0.000 (1)	0.001 (1)
C2	0.021 (1)	0.018 (1)	0.023 (1)	−0.002 (1)	0.000 (1)	−0.006 (1)
C3	0.025 (1)	0.018 (1)	0.025 (1)	0.004 (1)	0.002 (1)	−0.008 (1)
C4	0.017 (1)	0.020 (1)	0.026 (1)	0.005 (1)	−0.001 (1)	−0.004 (1)
C5	0.016 (1)	0.016 (1)	0.015 (1)	0.001 (1)	0.002 (1)	0.000 (1)

Geometric parameters (Å, º)

Ba1—O1	2.826 (2)	C1—C2	1.371 (3)
Ba1—O1^i	2.826 (2)	C1—C5^vi	1.430 (3)
Ba1—O2^ii	2.783 (2)	C2—C3	1.399 (3)
Ba1—O2^iii	2.783 (2)	C3—C4	1.358 (4)
Ba1—O3^iv	2.753 (2)	C4—C5	1.424 (3)
Ba1—O3^v	2.752 (2)	C5—C5^vi	1.427 (4)
Ba1—O1w	2.720 (2)	C5—C1^vi	1.430 (3)
Ba1—O1w^i	2.720 (2)	O1w—H1w1	0.85 (1)
S1—O3	1.449 (2)	O1w—H1w2	0.85 (1)
S1—O2	1.463 (2)	C2—H2	0.93
S1—O1	1.465 (2)	C3—H3	0.93
S1—C1	1.776 (3)	C4—H4	0.93
O1—Ba1—O1^i	137.3 (1)	O3—S1—O2	112.9 (1)
O1—Ba1—O2^iii	93.1 (1)	O3—S1—O1	112.7 (1)
O1—Ba1—O2^ii	107.1 (1)	O2—S1—O1	111.8 (1)
O1—Ba1—O3^iv	79.8 (1)	O3—S1—C1	106.4 (1)
O1—Ba1—O3^v	68.8 (1)	O2—S1—C1	105.5 (1)
O1—Ba1—O1w	156.0 (1)	O1—S1—C1	107.0 (1)
O1—Ba1—O1w^i	66.1 (1)	S1—O1—Ba1	142.4 (1)
O1^i—Ba1—O1w	66.1 (1)	S1—O2—Ba1^ii	134.2 (1)
O1^i—Ba1—O1w^i	156.0 (1)	S1—O3—Ba1^iv	166.8 (1)
O1^i—Ba1—O3^iv	68.8 (1)	C2—C1—C5^vi	121.0 (2)
O1^i—Ba1—O2^ii	93.1 (1)	C2—C1—S1	117.9 (2)
O1^i—Ba1—O2^iii	107.1 (1)	C5^vi—C1—S1	121.1 (2)
O1^i—Ba1—O3^v	79.8 (1)	C1—C2—C3	119.8 (2)
O2^ii—Ba1—O2^iii	123.0 (1)	C4—C3—C2	121.4 (2)
O2^ii—Ba1—O3^iv	76.1 (1)	C3—C4—C5	120.7 (2)
O2^ii—Ba1—O3^v	160.9 (1)	C5^vi—C5—C4	118.7 (3)
O2^ii—Ba1—O1w^i	70.4 (1)	C5^vi—C5—C1^vi	118.3 (3)
O2^ii—Ba1—O1w	70.7 (1)	C4—C5—C1^vi	123.0 (2)
O2^iii—Ba1—O3^iv	160.9 (1)	Ba1—O1w—H1w1	134 (3)
O2^iii—Ba1—O3^v	76.1 (1)	Ba1—O1w—H1w2	113 (3)
O2^iii—Ba1—O1w	70.4 (1)	H1w1—O1w—H1w2	110 (2)
O2^iii—Ba1—O1w^i	70.7 (1)	C1—C2—H2	120.1
O3^iv—Ba1—O3^v	84.7 (1)	C3—C2—H2	120.1
O3^iv—Ba1—O1w	121.2 (1)	C4—C3—H3	119.3
O3^iv—Ba1—O1w^i	120.9 (1)	C2—C3—H3	119.3
O3^v—Ba1—O1w	120.9 (1)	C3—C4—H4	119.6
O3^v—Ba1—O1w^i	121.2 (1)	C5—C4—H4	119.6
O1w—Ba1—O1w^i	91.5 (1)
O3—S1—O1—Ba1	−95.2 (2)	O1—S1—O3—Ba1^iv	3.8 (6)
O2—S1—O1—Ba1	33.2 (2)	C1—S1—O3—Ba1^iv	120.7 (5)
C1—S1—O1—Ba1	148.2 (2)	O3—S1—C1—C2	−0.7 (2)
O1w^i—Ba1—O1—S1	−43.0 (2)	O2—S1—C1—C2	−120.9 (2)
O1w—Ba1—O1—S1	−65.2 (3)	O1—S1—C1—C2	119.9 (2)
O3^iv—Ba1—O1—S1	87.6 (2)	O3—S1—C1—C5^vi	176.8 (2)
O3^v—Ba1—O1—S1	175.8 (2)	O2—S1—C1—C5^vi	56.7 (2)
O2^iii—Ba1—O1—S1	−110.4 (2)	O1—S1—C1—C5^vi	−62.5 (2)
O2^ii—Ba1—O1—S1	15.6 (2)	C5^vi—C1—C2—C3	−1.4 (4)
O1^i—Ba1—O1—S1	130.2 (2)	S1—C1—C2—C3	176.2 (2)
O3—S1—O2—Ba1^ii	32.2 (2)	C1—C2—C3—C4	−0.5 (4)
O1—S1—O2—Ba1^ii	−96.1 (2)	C2—C3—C4—C5	2.1 (4)
C1—S1—O2—Ba1^ii	148.0 (1)	C3—C4—C5—C5^vi	−1.8 (4)
O2—S1—O3—Ba1^iv	−124.1 (5)	C3—C4—C5—C1^vi	178.2 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O1^vii	0.85 (1)	2.10 (2)	2.889 (3)	155 (5)
O1w—H1w2···O2^i	0.85 (1)	1.98 (1)	2.808 (3)	167 (4)

Symmetry codes: (i) −x+1, y, −z+3/2; (vii) −x+1, y+1, −z+3/2.