Polymeric di­aqua­(naphthalene-2,7-disulfonato)­barium(II)

The Ba^II ion in the title compound, [Ba(C₁₀H₆O₆S₂)(H₂O)₂]_n, is eight-coordinate in a dodecahedral geometry. The coordinated water mol­ecules link the Ba^II ion and the dianion into a three-dimensional network structure.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.028
• wR factor = 0.063
• Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O2W    -   H2W2   ...          ?

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.94
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.00
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4
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     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H2W1    1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      124(3), Rep   124.0(10) ......       3.00 su-Rat
              BA1  -O1W  -H1W1    1.555   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     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H3#     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     2.09(3), Rep   2.090(10) ......       3.00 su-Rat
              H1#  -O6      1.555   2.564
PLAT736_ALERT_1_C H...A   Calc     1.94(3), Rep   1.950(10) ......       3.00 su-Rat
              H3#  -O6      1.555   2.564

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.941
            Tmax scaled      0.560 Tmin scaled      0.357
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               2993
           Count of symmetry unique reflns         1747
           Completeness (_total/calc)            171.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1246
           Fraction of Friedel pairs measured     0.713
           Are heavy atom types Z>Si present          yes

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

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion

---

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.

Diaqua(napthalene-2,7-disulfonato)barium(II)

Crystal data

[Ba(C10H6O6S2)(H2O)2]	F(000) = 888
Mr = 459.64	Dx = 2.216 Mg m^−3
Orthorhombic, Pna21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2n	Cell parameters from 12090 reflections
a = 13.298 (1) Å	θ = 3.7–27.4°
b = 19.333 (3) Å	µ = 3.22 mm^−1
c = 5.3590 (5) Å	T = 295 K
V = 1377.7 (3) Å^3	Block, colorless
Z = 4	0.38 × 0.26 × 0.18 mm

Data collection

Rigaku R-AXIS RAPID diffractometer	2993 independent reflections
Radiation source: fine-focus sealed tube	2623 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.038
Detector resolution: 0 pixels mm^-1	θmax = 27.5°, θmin = 3.1°
ω scan	h = −17→17
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −25→25
Tmin = 0.379, Tmax = 0.595	l = −6→6
12606 measured reflections

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)] = 0.028	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.063	w = 1/[σ^2(Fo^2) + (0.0372P)^2 + 0.576P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
2993 reflections	Δρmax = 0.99 e Å^−3
202 parameters	Δρmin = −0.33 e Å^−3
9 restraints	Absolute structure: Flack (1983); 1265 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.02 (2)

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

	x	y	z	Uiso*/Ueq
Ba1	0.50981 (1)	0.63645 (1)	0.5000 (1)	0.02642 (8)
S1	0.35105 (6)	0.48057 (4)	0.4981 (3)	0.0237 (2)
S2	−0.14840 (6)	0.25451 (5)	0.4868 (3)	0.0235 (2)
O1	0.3408 (2)	0.55279 (16)	0.5698 (6)	0.0367 (9)
O2	0.3666 (2)	0.43536 (17)	0.7105 (7)	0.0361 (8)
O3	0.4273 (2)	0.47256 (18)	0.3039 (6)	0.0361 (8)
O4	−0.1040 (3)	0.23244 (18)	0.7197 (6)	0.0370 (8)
O5	−0.1474 (3)	0.20175 (17)	0.2975 (7)	0.0410 (9)
O6	−0.2494 (2)	0.28260 (19)	0.5242 (12)	0.0477 (9)
O1W	0.3548 (2)	0.73449 (17)	0.4908 (11)	0.0446 (7)
O2w	0.4153 (2)	0.62978 (15)	0.0138 (12)	0.0353 (7)
C1	0.1766 (3)	0.40608 (19)	0.4706 (12)	0.0226 (9)
C2	0.2349 (3)	0.4560 (2)	0.3640 (8)	0.023 (1)
C3	0.2040 (3)	0.4891 (2)	0.1422 (8)	0.027 (1)
C4	0.1144 (3)	0.4725 (2)	0.0369 (9)	0.024 (1)
C5	0.0509 (3)	0.4218 (2)	0.1451 (8)	0.024 (1)
C6	0.0823 (3)	0.3881 (2)	0.3647 (8)	0.023 (1)
C7	0.0191 (3)	0.3369 (2)	0.4746 (15)	0.024 (1)
C8	−0.0724 (3)	0.3218 (2)	0.3673 (8)	0.024 (1)
C9	−0.1062 (3)	0.3568 (2)	0.1519 (9)	0.027 (1)
C10	−0.0451 (3)	0.4050 (2)	0.0415 (9)	0.027 (1)
H1w1	0.312 (3)	0.738 (2)	0.374 (5)	0.054*
H1w2	0.336 (3)	0.758 (2)	0.616 (4)	0.054*
H2w1	0.359 (2)	0.651 (2)	0.014 (9)	0.042*
H2w2	0.407 (3)	0.5884 (8)	−0.032 (9)	0.042*
H1	0.1987	0.3836	0.6139	0.027*
H3	0.2450	0.5222	0.0682	0.032*
H4	0.0943	0.4948	−0.1086	0.029*
H7	0.0396	0.3138	0.6181	0.029*
H9	−0.1693	0.3472	0.0855	0.033*
H10	−0.0665	0.4272	−0.1032	0.032*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.0237 (1)	0.0329 (1)	0.0227 (1)	0.0022 (1)	0.0016 (3)	0.0053 (2)
S1	0.0183 (4)	0.0256 (4)	0.0271 (4)	−0.0003 (3)	−0.0006 (9)	−0.0017 (8)
S2	0.0207 (4)	0.0271 (4)	0.0227 (5)	0.0000 (3)	−0.0016 (8)	0.0037 (7)
O1	0.032 (2)	0.029 (2)	0.049 (2)	−0.001 (1)	−0.004 (1)	−0.014 (1)
O2	0.031 (2)	0.038 (2)	0.039 (2)	−0.002 (2)	−0.010 (2)	0.007 (2)
O3	0.021 (2)	0.048 (2)	0.040 (2)	0.000 (2)	0.008 (2)	−0.010 (2)
O4	0.046 (2)	0.037 (2)	0.028 (2)	−0.006 (2)	−0.009 (2)	0.009 (2)
O5	0.054 (2)	0.040 (2)	0.029 (2)	−0.018 (2)	0.010 (2)	−0.005 (2)
O6	0.026 (1)	0.056 (2)	0.062 (3)	0.011 (1)	0.013 (2)	0.020 (3)
O1w	0.040 (2)	0.055 (2)	0.039 (2)	0.012 (1)	0.002 (3)	−0.008 (3)
O2w	0.036 (1)	0.037 (2)	0.033 (2)	0.004 (1)	−0.002 (3)	−0.009 (2)
C1	0.021 (2)	0.025 (2)	0.022 (3)	0.003 (1)	−0.001 (2)	0.001 (2)
C2	0.021 (2)	0.023 (2)	0.026 (2)	0.001 (2)	0.001 (2)	−0.007 (2)
C3	0.026 (2)	0.026 (2)	0.029 (2)	−0.001 (2)	0.004 (2)	0.005 (2)
C4	0.030 (2)	0.026 (2)	0.017 (3)	0.001 (1)	0.002 (2)	0.003 (2)
C5	0.024 (2)	0.026 (2)	0.022 (2)	0.002 (2)	0.002 (2)	−0.002 (2)
C6	0.025 (2)	0.024 (2)	0.020 (2)	0.000 (2)	−0.001 (2)	−0.002 (2)
C7	0.024 (2)	0.028 (2)	0.019 (3)	0.002 (1)	−0.005 (2)	0.000 (2)
C8	0.025 (2)	0.023 (2)	0.025 (2)	0.000 (2)	0.003 (2)	−0.001 (2)
C9	0.027 (2)	0.029 (2)	0.027 (2)	−0.001 (2)	−0.005 (2)	0.001 (2)
C10	0.028 (2)	0.029 (2)	0.024 (3)	0.003 (2)	−0.007 (2)	0.001 (2)

Geometric parameters (Å, º)

Ba1—O1	2.794 (3)	C3—C4	1.356 (6)
Ba1—O2^i	2.653 (3)	C4—C5	1.417 (6)
Ba1—O3^ii	2.792 (3)	C5—C6	1.409 (6)
Ba1—O4^iii	2.696 (3)	C5—C10	1.430 (6)
Ba1—O5^iv	2.736 (4)	C6—C7	1.425 (7)
Ba1—O1w	2.801 (3)	C7—C8	1.378 (6)
Ba1—O2w	2.895 (6)	C8—C9	1.412 (6)
Ba1—O2w^v	3.029 (6)	C9—C10	1.371 (6)
S1—O1	1.454 (3)	O1w—H1w1	0.85 (1)
S1—O2	1.450 (4)	O1w—H1w2	0.85 (1)
S1—O3	1.461 (3)	O2w—H2w1	0.85 (1)
S1—C2	1.768 (4)	O2w—H2w2	0.85 (1)
S2—O4	1.445 (4)	C1—H1	0.93
S2—O5	1.439 (4)	C3—H3	0.93
S2—O6	1.463 (3)	C4—H4	0.93
S2—C8	1.766 (4)	C7—H7	0.93
C1—C2	1.364 (6)	C9—H9	0.93
C1—C6	1.420 (6)	C10—H10	0.93
C2—C3	1.411 (6)
O1—Ba1—O2^i	105.9 (1)	S1—O3—Ba1^i	134.7 (2)
O1—Ba1—O3^ii	74.1 (1)	S2—O4—Ba1^vi	151.0 (2)
O1—Ba1—O4^iii	147.8 (1)	S2—O5—Ba1^vii	138.1 (2)
O1—Ba1—O5^iv	136.7 (1)	Ba1—O2w—Ba1^viii	129.5 (1)
O1—Ba1—O1w	78.6 (1)	C2—C1—C6	120.6 (5)
O1—Ba1—O2w	75.3 (1)	C1—C2—C3	120.5 (4)
O1—Ba1—O2w^v	61.3 (1)	C1—C2—S1	121.1 (4)
O2^i—Ba1—O3^ii	76.1 (1)	C3—C2—S1	118.4 (3)
O2^i—Ba1—O4^iii	75.3 (1)	C4—C3—C2	120.0 (4)
O2^i—Ba1—O5^iv	99.7 (1)	C3—C4—C5	121.0 (4)
O2^i—Ba1—O1w	143.1 (2)	C6—C5—C4	119.1 (4)
O2^i—Ba1—O2w	73.7 (1)	C6—C5—C10	118.9 (4)
O2^i—Ba1—O2w^v	140.0 (1)	C4—C5—C10	122.0 (4)
O3^ii—Ba1—O4^iii	134.9 (1)	C5—C6—C1	118.8 (4)
O3^ii—Ba1—O5^iv	78.9 (1)	C5—C6—C7	119.5 (4)
O3^ii—Ba1—O1w	137.9 (1)	C1—C6—C7	121.7 (5)
O3^ii—Ba1—O2w	128.4 (1)	C8—C7—C6	119.7 (6)
O3^ii—Ba1—O2w^v	64.0 (1)	C7—C8—C9	121.3 (4)
O4^iii—Ba1—O5^iv	72.3 (1)	C7—C8—S2	120.7 (4)
O4^iii—Ba1—O1w	82.3 (1)	C9—C8—S2	117.9 (3)
O4^iii—Ba1—O2w	74.4 (1)	C10—C9—C8	119.4 (4)
O4^iii—Ba1—O2w^v	136.7 (1)	C9—C10—C5	121.1 (4)
O5^iv—Ba1—O1w	101.0 (1)	Ba1—O1w—H1w1	124 (1)
O5^iv—Ba1—O2w	146.6 (1)	Ba1—O1w—H1w2	124 (1)
O5^iv—Ba1—O2w^v	76.5 (1)	H1w1—O1w—H1w2	110 (2)
O1w—Ba1—O2w	72.2 (1)	Ba1—O2w—H2w1	111 (3)
O1w—Ba1—O2w^v	74.9 (1)	Ba1^viii—O2w—H2w1	110 (4)
O2w—Ba1—O2w^v	129.5 (1)	Ba1—O2w—H2w2	111 (3)
O2—S1—O1	112.6 (2)	Ba1^viii—O2w—H2w2	80 (4)
O2—S1—O3	113.4 (2)	H2w1—O2w—H2w2	110 (2)
O1—S1—O3	110.8 (2)	C2—C1—H1	119.7
O2—S1—C2	106.3 (2)	C6—C1—H1	119.7
O1—S1—C2	106.5 (2)	C4—C3—H3	120.0
O3—S1—C2	106.7 (2)	C2—C3—H3	120.0
O5—S2—O4	113.3 (2)	C3—C4—H4	119.5
O5—S2—O6	111.6 (3)	C5—C4—H4	119.5
O4—S2—O6	111.5 (3)	C8—C7—H7	120.1
O5—S2—C8	105.1 (2)	C6—C7—H7	120.1
O4—S2—C8	107.2 (2)	C10—C9—H9	120.3
O6—S2—C8	107.6 (2)	C8—C9—H9	120.3
S1—O1—Ba1	116.4 (2)	C9—C10—H10	119.5
S1—O2—Ba1^ii	149.7 (2)	C5—C10—H10	119.5
O2—S1—O1—Ba1	101.7 (2)	O1—S1—C2—C1	−116.7 (4)
O3—S1—O1—Ba1	−26.4 (3)	O3—S1—C2—C1	125.0 (4)
C2—S1—O1—Ba1	−142.07 (19)	O2—S1—C2—C3	−176.1 (3)
O2^i—Ba1—O1—S1	13.7 (2)	O1—S1—C2—C3	63.6 (4)
O4^iii—Ba1—O1—S1	101.3 (3)	O3—S1—C2—C3	−54.8 (4)
O5^iv—Ba1—O1—S1	−110.0 (2)	C1—C2—C3—C4	1.6 (6)
O3^ii—Ba1—O1—S1	−56.4 (2)	S1—C2—C3—C4	−178.6 (3)
O1w—Ba1—O1—S1	156.0 (2)	C2—C3—C4—C5	−0.5 (7)
O2w—Ba1—O1—S1	81.6 (2)	C3—C4—C5—C6	−0.4 (6)
O2w^v—Ba1—O1—S1	−125.1 (2)	C3—C4—C5—C10	178.1 (4)
O1—S1—O2—Ba1^ii	−99.1 (4)	C4—C5—C6—C1	0.1 (6)
O3—S1—O2—Ba1^ii	27.7 (5)	C10—C5—C6—C1	−178.5 (4)
C2—S1—O2—Ba1^ii	144.6 (4)	C4—C5—C6—C7	−179.8 (4)
O2—S1—O3—Ba1^i	60.8 (3)	C10—C5—C6—C7	1.6 (6)
O1—S1—O3—Ba1^i	−171.5 (2)	C2—C1—C6—C5	1.1 (6)
C2—S1—O3—Ba1^i	−56.0 (3)	C2—C1—C6—C7	−179.0 (4)
O5—S2—O4—Ba1^vi	2.2 (6)	C5—C6—C7—C8	−1.0 (7)
O6—S2—O4—Ba1^vi	129.1 (4)	C1—C6—C7—C8	179.1 (4)
C8—S2—O4—Ba1^vi	−113.4 (4)	C6—C7—C8—C9	−1.1 (7)
O4—S2—O5—Ba1^vii	−70.9 (4)	C6—C7—C8—S2	175.6 (4)
O6—S2—O5—Ba1^vii	162.2 (3)	O5—S2—C8—C7	−111.5 (4)
C8—S2—O5—Ba1^vii	45.9 (4)	O4—S2—C8—C7	9.4 (5)
O2^i—Ba1—O2w—Ba1^viii	−37.5 (1)	O6—S2—C8—C7	129.5 (5)
O4^iii—Ba1—O2w—Ba1^viii	41.4 (1)	O5—S2—C8—C9	65.4 (4)
O5^iv—Ba1—O2w—Ba1^viii	45.3 (2)	O4—S2—C8—C9	−173.7 (3)
O3^ii—Ba1—O2w—Ba1^viii	−94.1 (2)	O6—S2—C8—C9	−53.7 (5)
O1—Ba1—O2w—Ba1^viii	−149.3 (1)	C7—C8—C9—C10	2.5 (7)
O1w—Ba1—O2w—Ba1^viii	128.2 (2)	S2—C8—C9—C10	−174.3 (4)
O2w^v—Ba1—O2w—Ba1^viii	180.0	C8—C9—C10—C5	−1.8 (7)
C6—C1—C2—C3	−2.0 (6)	C6—C5—C10—C9	−0.2 (6)
C6—C1—C2—S1	178.3 (3)	C4—C5—C10—C9	−178.7 (4)
O2—S1—C2—C1	3.7 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O6^ix	0.85 (1)	2.09 (1)	2.885 (7)	156 (2)
O1w—H1w2···O6^x	0.85 (1)	2.59 (5)	3.200 (8)	130 (5)
O2w—H2w1···O6^ix	0.85 (1)	1.95 (1)	2.782 (4)	168 (3)
O2w—H2w2···O1^viii	0.85 (1)	2.41 (4)	2.977 (6)	126 (4)

Symmetry codes: (viii) x, y, z−1; (ix) −x, −y+1, z−1/2; (x) −x, −y+1, z+1/2.