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The Ba atom in the title complex, [Ba(C8H5O3)2(H2O)7], is nine-coordinated by two formyl O atoms and seven water mol­ecules. A mirror plane bis­ects the mol­ecule, with the Ba and three water O atoms lying on the plane. O—H...O hydrogen bonds link mol­ecules into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806046216/tk2097sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806046216/tk2097Isup2.hkl
Contains datablock I

CCDC reference: 630491

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.018
  • wR factor = 0.043
  • Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Ba1 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

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.

Heptaaquabis(4-formylbenzoateto-κO)barium(II) top
Crystal data top
[Ba(C8H5O3)2(H2O)7]F(000) = 560
Mr = 561.69Dx = 1.715 Mg m3
Monoclinic, P21/mMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybCell parameters from 10183 reflections
a = 6.4213 (13) Åθ = 3.2–27.5°
b = 23.000 (5) ŵ = 1.89 mm1
c = 7.4070 (15) ÅT = 295 K
β = 96.11 (3)°Prism, colorless
V = 1087.7 (4) Å30.38 × 0.26 × 0.18 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2552 independent reflections
Radiation source: fine-focus sealed tube2419 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.2°
ω scansh = 88
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 2929
Tmin = 0.557, Tmax = 0.716l = 99
10743 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.018H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.043 w = 1/[σ2(Fo2) + (0.0229P)2 + 0.5003P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.001
2552 reflectionsΔρmax = 0.39 e Å3
165 parametersΔρmin = 0.35 e Å3
15 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0028 (5)
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
Ba10.02323 (2)0.75000.675502 (18)0.02244 (6)
O1W0.2679 (3)0.75000.3763 (3)0.0324 (4)
H1W10.253 (4)0.7199 (2)0.3103 (17)0.049*
O2W0.1019 (3)0.67209 (10)0.9299 (2)0.0599 (5)
H2W10.004 (3)0.6641 (16)1.004 (3)0.090*
H2W20.212 (3)0.6695 (16)0.982 (4)0.090*
O3W0.3796 (3)0.75000.9387 (3)0.0312 (4)
H3W10.421 (3)0.7198 (2)0.998 (2)0.047*
O4W0.3940 (3)0.75000.6386 (3)0.0363 (4)
H4W10.482 (4)0.75000.545 (3)0.054*
H4W20.457 (5)0.75000.734 (2)0.054*
O5W0.1197 (3)0.66362 (8)0.4220 (2)0.0484 (4)
H5W10.017 (3)0.6489 (14)0.376 (3)0.073*
H5W20.223 (3)0.6676 (14)0.343 (3)0.073*
O10.2633 (3)0.64376 (7)0.6910 (2)0.0475 (4)
O20.4591 (2)0.34597 (6)0.8704 (2)0.0378 (3)
O30.7806 (2)0.35933 (6)0.7951 (2)0.0359 (3)
C10.4268 (4)0.61968 (9)0.6772 (3)0.0375 (4)
H10.53510.64170.63870.045*
C20.4682 (3)0.55778 (8)0.7169 (2)0.0288 (4)
C30.6645 (3)0.53564 (8)0.6930 (3)0.0331 (4)
H30.76710.55990.65470.040*
C40.7072 (3)0.47735 (8)0.7264 (3)0.0306 (4)
H40.83840.46240.71010.037*
C50.5542 (3)0.44123 (7)0.7843 (2)0.0246 (3)
C60.3580 (3)0.46367 (8)0.8090 (2)0.0279 (4)
H60.25560.43950.84820.033*
C70.3150 (3)0.52174 (8)0.7755 (2)0.0298 (4)
H70.18390.53670.79210.036*
C80.6021 (3)0.37759 (8)0.8199 (2)0.0260 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba10.01870 (8)0.02310 (8)0.02565 (8)0.0000.00303 (5)0.000
O1W0.0390 (11)0.0271 (9)0.0319 (9)0.0000.0072 (8)0.000
O2W0.0350 (9)0.0926 (14)0.0530 (10)0.0037 (9)0.0094 (7)0.0363 (10)
O3W0.0355 (10)0.0243 (9)0.0328 (9)0.0000.0017 (8)0.000
O4W0.0221 (9)0.0422 (11)0.0447 (11)0.0000.0044 (8)0.000
O5W0.0343 (8)0.0633 (11)0.0475 (9)0.0077 (8)0.0044 (7)0.0220 (8)
O10.0522 (10)0.0295 (7)0.0598 (10)0.0138 (7)0.0011 (8)0.0011 (7)
O20.0304 (7)0.0272 (7)0.0564 (9)0.0017 (6)0.0078 (6)0.0104 (6)
O30.0314 (7)0.0289 (7)0.0485 (8)0.0086 (6)0.0093 (6)0.0023 (6)
C10.0471 (12)0.0241 (9)0.0403 (10)0.0013 (8)0.0001 (9)0.0024 (8)
C20.0344 (10)0.0227 (8)0.0284 (8)0.0019 (7)0.0002 (7)0.0002 (7)
C30.0333 (10)0.0271 (9)0.0394 (10)0.0041 (8)0.0066 (8)0.0030 (8)
C40.0253 (9)0.0289 (9)0.0382 (9)0.0024 (7)0.0058 (7)0.0012 (8)
C50.0270 (9)0.0225 (8)0.0236 (7)0.0016 (7)0.0005 (6)0.0001 (6)
C60.0248 (9)0.0260 (8)0.0329 (9)0.0004 (7)0.0036 (7)0.0008 (7)
C70.0271 (9)0.0276 (9)0.0346 (9)0.0050 (7)0.0028 (7)0.0014 (7)
C80.0275 (9)0.0239 (8)0.0261 (8)0.0027 (7)0.0005 (7)0.0002 (7)
Geometric parameters (Å, º) top
Ba1—O12.8849 (15)O4W—H4W20.849 (10)
Ba1—O1W2.850 (2)O5W—H5W10.846 (10)
Ba1—O2W2.7804 (17)O5W—H5W20.841 (10)
Ba1—O3W2.844 (2)C1—C21.472 (3)
Ba1—O4W2.664 (2)C1—H10.9300
Ba1—O5W2.8191 (16)C2—C31.388 (3)
Ba1—O1i2.8849 (15)C2—C71.391 (3)
Ba1—O2Wi2.7804 (17)C3—C41.385 (3)
Ba1—O5Wi2.8191 (16)C3—H30.9300
O1—C11.201 (3)C4—C51.389 (2)
O2—C81.259 (2)C4—H40.9300
O3—C81.253 (2)C5—C61.392 (2)
O1W—H1W10.848 (7)C5—C81.513 (2)
O2W—H2W10.846 (10)C6—C71.381 (3)
O2W—H2W20.846 (10)C6—H60.9300
O3W—H3W10.849 (7)C7—H70.9300
O4W—H4W10.845 (10)
O4W—Ba1—O2W73.11 (5)Ba1—O1W—H1W1114.3 (15)
O4W—Ba1—O2Wi73.11 (5)Ba1—O2W—H2W1108 (2)
O2W—Ba1—O2Wi80.25 (10)Ba1—O2W—H2W2132 (2)
O4W—Ba1—O5W71.27 (5)H2W1—O2W—H2W2109.8 (16)
O2W—Ba1—O5W84.26 (6)Ba1—O3W—H3W1122.7 (11)
O2Wi—Ba1—O5W143.94 (5)Ba1—O4W—H4W1132 (2)
O4W—Ba1—O5Wi71.27 (5)Ba1—O4W—H4W2119 (2)
O2W—Ba1—O5Wi143.94 (5)H4W1—O4W—H4W2109.8 (17)
O2Wi—Ba1—O5Wi84.26 (6)Ba1—O5W—H5W1110 (2)
O5W—Ba1—O5Wi89.62 (8)Ba1—O5W—H5W2124 (2)
O4W—Ba1—O3W142.90 (6)H5W1—O5W—H5W2110.8 (16)
O2W—Ba1—O3W78.75 (5)C1—O1—Ba1148.83 (15)
O2Wi—Ba1—O3W78.75 (5)O1—C1—C2124.8 (2)
O5W—Ba1—O3W129.62 (4)O1—C1—H1117.6
O5Wi—Ba1—O3W129.62 (4)C2—C1—H1117.6
O4W—Ba1—O1W123.49 (7)C3—C2—C7120.21 (17)
O2W—Ba1—O1W138.60 (5)C3—C2—C1118.47 (18)
O2Wi—Ba1—O1W138.60 (5)C7—C2—C1121.32 (18)
O5W—Ba1—O1W69.48 (5)C4—C3—C2119.80 (17)
O5Wi—Ba1—O1W69.48 (5)C4—C3—H3120.1
O3W—Ba1—O1W93.61 (6)C2—C3—H3120.1
O4W—Ba1—O1i122.10 (4)C3—C4—C5120.09 (17)
O2W—Ba1—O1i135.29 (6)C3—C4—H4120.0
O2Wi—Ba1—O1i67.60 (6)C5—C4—H4120.0
O5W—Ba1—O1i139.30 (5)C4—C5—C6119.93 (16)
O5Wi—Ba1—O1i64.17 (5)C4—C5—C8119.68 (16)
O3W—Ba1—O1i65.49 (4)C6—C5—C8120.39 (16)
O1W—Ba1—O1i72.21 (4)C7—C6—C5120.09 (17)
O4W—Ba1—O1122.10 (4)C7—C6—H6120.0
O2W—Ba1—O167.60 (6)C5—C6—H6120.0
O2Wi—Ba1—O1135.29 (6)C6—C7—C2119.89 (17)
O5W—Ba1—O164.17 (5)C6—C7—H7120.1
O5Wi—Ba1—O1139.30 (5)C2—C7—H7120.1
O3W—Ba1—O165.49 (4)O3—C8—O2123.89 (17)
O1W—Ba1—O172.21 (4)O3—C8—C5118.09 (16)
O1i—Ba1—O1115.77 (7)O2—C8—C5118.01 (16)
O4W—Ba1—O1—C1161.3 (3)C2—C3—C4—C50.2 (3)
O2W—Ba1—O1—C1147.7 (3)C3—C4—C5—C60.2 (3)
O2Wi—Ba1—O1—C1100.3 (3)C3—C4—C5—C8179.82 (17)
O5W—Ba1—O1—C1117.7 (3)C4—C5—C6—C70.3 (3)
O5Wi—Ba1—O1—C162.8 (3)C8—C5—C6—C7179.71 (16)
O3W—Ba1—O1—C160.2 (3)C5—C6—C7—C20.0 (3)
O1W—Ba1—O1—C142.4 (3)C3—C2—C7—C60.4 (3)
O1i—Ba1—O1—C116.8 (3)C1—C2—C7—C6179.06 (18)
Ba1—O1—C1—C2174.98 (17)C4—C5—C8—O30.2 (3)
O1—C1—C2—C3179.3 (2)C6—C5—C8—O3179.76 (17)
O1—C1—C2—C70.1 (3)C4—C5—C8—O2179.29 (17)
C7—C2—C3—C40.5 (3)C6—C5—C8—O20.7 (3)
C1—C2—C3—C4178.97 (18)
Symmetry code: (i) x, y+3/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O3ii0.85 (1)1.98 (1)2.8192 (17)168 (1)
O2W—H2W1···O3iii0.85 (1)2.00 (1)2.834 (2)171 (3)
O2W—H2W2···O2iv0.85 (1)2.05 (1)2.888 (2)172 (3)
O3W—H3W1···O2iii0.85 (1)1.92 (1)2.7631 (18)175 (2)
O4W—H4W1···O1Wv0.85 (1)1.93 (1)2.755 (3)166 (3)
O4W—H4W2···O3Wv0.85 (1)1.94 (1)2.783 (3)176 (3)
O5W—H5W1···O3ii0.85 (1)2.09 (2)2.890 (2)159 (3)
O5W—H5W2···O2vi0.84 (1)2.09 (1)2.913 (2)164 (3)
Symmetry codes: (ii) x+1, y+1, z+1; (iii) x+1, y+1, z+2; (iv) x, y+1, z+2; (v) x1, y, z; (vi) x, y+1, z+1.
 

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