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In the title compound, [Ba(C8H5O3)2(H2O)2]n, the BaII atom (site symmetry 2) is eight-coordinated by two bidentate 2-formyl­benzoate ligands, two monodentate formylbenzoate ligands and two terminal water mol­ecules. The bridging ligands result in a one-dimensional coordination polymer. A network of O—H...O hydrogen bonds links the polymeric chains.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806003163/hb6311sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806003163/hb6311Isup2.hkl
Contains datablock I

CCDC reference: 601176

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.024
  • wR factor = 0.061
  • Data-to-parameter ratio = 14.5

checkCIF/PLATON results

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Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Ba1
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

catena-Poly[[diaquabarium(II)]-di-µ-2-formylbenzoato] top
Crystal data top
[Ba(C8H5O3)2(H2O)2]F(000) = 920
Mr = 471.61Dx = 1.753 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 12690 reflections
a = 18.4346 (12) Åθ = 2.1–28.0°
b = 11.6009 (7) ŵ = 2.26 mm1
c = 8.3914 (5) ÅT = 296 K
β = 95.364 (5)°Prism, colorless
V = 1786.71 (19) Å30.32 × 0.25 × 0.19 mm
Z = 4
Data collection top
Stoe IPDS-2
diffractometer
1768 independent reflections
Radiation source: fine-focus sealed tube1703 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.086
ω scansθmax = 26.0°, θmin = 2.1°
Absorption correction: integration
(X-RED32; Stoe & Cie, 2002)
h = 2222
Tmin = 0.548, Tmax = 0.704k = 1414
12690 measured reflectionsl = 1010
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.024Hydrogen site location: difmap (O-H) and geom (C-H)
wR(F2) = 0.061H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0326P)2 + 2.7955P]
where P = (Fo2 + 2Fc2)/3
1768 reflections(Δ/σ)max < 0.001
122 parametersΔρmax = 0.85 e Å3
3 restraintsΔρmin = 0.72 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba10.50000.43825 (2)0.75000.04262 (10)
C10.40788 (14)0.6580 (3)0.6228 (3)0.0454 (6)
C20.37739 (14)0.7761 (3)0.5852 (3)0.0451 (6)
C30.41545 (19)0.8513 (3)0.4956 (4)0.0620 (8)
H30.45850.82740.45630.074*
C40.3901 (3)0.9607 (4)0.4647 (5)0.0783 (11)
H40.41641.01100.40580.094*
C50.3261 (3)0.9967 (4)0.5201 (5)0.0786 (11)
H50.30911.07110.49840.094*
C60.2872 (2)0.9233 (3)0.6071 (5)0.0651 (9)
H60.24360.94780.64330.078*
C70.31212 (15)0.8129 (3)0.6417 (3)0.0476 (6)
C80.26711 (16)0.7366 (4)0.7316 (4)0.0579 (8)
H80.27490.65750.72810.069*
O10.43864 (11)0.6059 (2)0.5180 (2)0.0536 (5)
O20.40261 (14)0.6179 (2)0.7598 (3)0.0684 (7)
O30.22086 (16)0.7726 (3)0.8091 (4)0.0986 (11)
O40.58803 (14)0.2923 (3)0.9319 (3)0.0784 (9)
H4A0.6267 (13)0.288 (4)0.899 (4)0.067 (11)*
H4B0.5933 (18)0.319 (4)1.021 (3)0.073 (13)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba10.05228 (15)0.04439 (16)0.03330 (13)0.0000.01508 (9)0.000
C10.0470 (13)0.0498 (17)0.0409 (14)0.0041 (12)0.0128 (11)0.0010 (12)
C20.0487 (13)0.0475 (16)0.0391 (13)0.0005 (12)0.0047 (11)0.0031 (12)
C30.0651 (18)0.063 (2)0.0593 (18)0.0074 (16)0.0132 (15)0.0070 (17)
C40.104 (3)0.057 (2)0.074 (3)0.018 (2)0.007 (2)0.014 (2)
C50.113 (3)0.048 (2)0.073 (2)0.013 (2)0.004 (2)0.0002 (18)
C60.075 (2)0.060 (2)0.059 (2)0.0201 (17)0.0005 (16)0.0089 (16)
C70.0519 (14)0.0515 (17)0.0388 (13)0.0058 (13)0.0012 (11)0.0084 (13)
C80.0486 (15)0.079 (2)0.0472 (16)0.0019 (15)0.0079 (12)0.0062 (16)
O10.0636 (12)0.0554 (13)0.0447 (11)0.0097 (10)0.0207 (9)0.0003 (10)
O20.0929 (16)0.0700 (17)0.0467 (11)0.0329 (14)0.0303 (11)0.0134 (11)
O30.0773 (16)0.125 (3)0.101 (2)0.0035 (18)0.0498 (16)0.012 (2)
O40.0646 (14)0.113 (3)0.0594 (15)0.0335 (15)0.0177 (12)0.0060 (16)
Geometric parameters (Å, º) top
Ba1—O1i2.6599 (19)C3—H30.9300
Ba1—O1ii2.6599 (19)C4—C51.373 (6)
Ba1—O4iii2.714 (3)C4—H40.9300
Ba1—O42.714 (3)C5—C61.368 (6)
Ba1—O2iii2.757 (2)C5—H50.9300
Ba1—O22.757 (2)C6—C71.382 (5)
Ba1—O1iii2.905 (2)C6—H60.9300
Ba1—O12.905 (2)C7—C81.469 (5)
C1—O11.247 (3)C8—O31.195 (4)
C1—O21.252 (3)C8—H80.9300
C1—C21.503 (4)O1—Ba1i2.6599 (19)
C2—C31.384 (4)O4—H4A0.791 (17)
C2—C71.401 (4)O4—H4B0.808 (18)
C3—C41.369 (6)
O1i—Ba1—O1ii157.81 (11)O2—C1—C2118.2 (2)
O1i—Ba1—O4iii71.56 (7)C3—C2—C7119.1 (3)
O1ii—Ba1—O4iii94.37 (7)C3—C2—C1119.3 (3)
O1i—Ba1—O494.37 (7)C7—C2—C1121.5 (3)
O1ii—Ba1—O471.56 (7)C4—C3—C2120.4 (4)
O4iii—Ba1—O4102.81 (15)C4—C3—H3119.8
O1i—Ba1—O2iii77.91 (7)C2—C3—H3119.8
O1ii—Ba1—O2iii120.02 (7)C3—C4—C5120.5 (4)
O4iii—Ba1—O2iii144.25 (7)C3—C4—H4119.7
O4—Ba1—O2iii97.56 (10)C5—C4—H4119.7
O1i—Ba1—O2120.02 (7)C6—C5—C4120.0 (4)
O1ii—Ba1—O277.91 (7)C6—C5—H5120.0
O4iii—Ba1—O297.56 (10)C4—C5—H5120.0
O4—Ba1—O2144.25 (7)C5—C6—C7120.6 (4)
O2iii—Ba1—O281.79 (12)C5—C6—H6119.7
O1i—Ba1—O1iii121.71 (7)C7—C6—H6119.7
O1ii—Ba1—O1iii74.45 (7)C6—C7—C2119.4 (3)
O4iii—Ba1—O1iii165.77 (7)C6—C7—C8118.2 (3)
O4—Ba1—O1iii82.29 (9)C2—C7—C8122.3 (3)
O2iii—Ba1—O1iii45.59 (6)O3—C8—C7122.4 (4)
O2—Ba1—O1iii71.81 (8)O3—C8—H8118.8
O1i—Ba1—O174.45 (7)C7—C8—H8118.8
O1ii—Ba1—O1121.71 (7)C1—O1—Ba1i161.3 (2)
O4iii—Ba1—O182.29 (9)C1—O1—Ba191.51 (17)
O4—Ba1—O1165.77 (7)Ba1i—O1—Ba1105.55 (7)
O2iii—Ba1—O171.81 (8)C1—O2—Ba198.44 (17)
O2—Ba1—O145.59 (6)Ba1—O4—H4A111 (3)
O1iii—Ba1—O195.96 (10)Ba1—O4—H4B108 (3)
O1—C1—O2123.1 (3)H4A—O4—H4B108 (3)
O1—C1—C2118.7 (3)
O1—C1—C2—C338.5 (4)O4—Ba1—O1—C1133.1 (3)
O2—C1—C2—C3139.9 (3)O2iii—Ba1—O1—C190.17 (18)
O1—C1—C2—C7143.1 (3)O2—Ba1—O1—C16.23 (18)
O2—C1—C2—C738.6 (4)O1iii—Ba1—O1—C150.97 (16)
C7—C2—C3—C40.9 (5)O1i—Ba1—O1—Ba1i0.0
C1—C2—C3—C4177.6 (3)O1ii—Ba1—O1—Ba1i163.31 (7)
C2—C3—C4—C50.9 (6)O4iii—Ba1—O1—Ba1i72.93 (9)
C3—C4—C5—C60.1 (7)O4—Ba1—O1—Ba1i39.2 (4)
C4—C5—C6—C70.7 (6)O2iii—Ba1—O1—Ba1i82.10 (8)
C5—C6—C7—C20.8 (5)O2—Ba1—O1—Ba1i178.50 (14)
C5—C6—C7—C8178.3 (3)O1iii—Ba1—O1—Ba1i121.30 (9)
C3—C2—C7—C60.0 (4)O1—C1—O2—Ba112.5 (3)
C1—C2—C7—C6178.4 (3)C2—C1—O2—Ba1165.8 (2)
C3—C2—C7—C8177.4 (3)O1i—Ba1—O2—C14.6 (2)
C1—C2—C7—C84.2 (4)O1ii—Ba1—O2—C1170.5 (2)
C6—C7—C8—O319.2 (5)O4iii—Ba1—O2—C177.6 (2)
C2—C7—C8—O3163.4 (3)O4—Ba1—O2—C1157.8 (2)
O2—C1—O1—Ba1i167.9 (4)O2iii—Ba1—O2—C166.26 (19)
C2—C1—O1—Ba1i10.4 (8)O1iii—Ba1—O2—C1112.1 (2)
O2—C1—O1—Ba111.8 (3)O1—Ba1—O2—C16.27 (18)
C2—C1—O1—Ba1166.5 (2)C1iii—Ba1—O2—C188.0 (2)
O1i—Ba1—O1—C1172.3 (2)Ba1iv—Ba1—O2—C1149.4 (2)
O1ii—Ba1—O1—C124.4 (2)Ba1i—Ba1—O2—C15.4 (2)
O4iii—Ba1—O1—C1114.80 (18)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y+1, z+1/2; (iii) x+1, y, z+3/2; (iv) x+1, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4A···O3v0.79 (2)1.96 (2)2.754 (3)178 (4)
O4—H4B···O2iv0.81 (2)1.97 (2)2.779 (4)175 (3)
Symmetry codes: (iv) x+1, y+1, z+2; (v) x+1/2, y1/2, z.
 

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