Heptaaqua­bis(4-formyl­benzoato-κO)barium(II)

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.

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

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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.

Heptaaquabis(4-formylbenzoateto-κO)barium(II)

Crystal data

[Ba(C8H5O3)2(H2O)7]	F(000) = 560
Mr = 561.69	Dx = 1.715 Mg m^−3
Monoclinic, P21/m	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yb	Cell parameters from 10183 reflections
a = 6.4213 (13) Å	θ = 3.2–27.5°
b = 23.000 (5) Å	µ = 1.89 mm^−1
c = 7.4070 (15) Å	T = 295 K
β = 96.11 (3)°	Prism, colorless
V = 1087.7 (4) Å^3	0.38 × 0.26 × 0.18 mm
Z = 2

Data collection

Rigaku R-AXIS RAPID diffractometer	2552 independent reflections
Radiation source: fine-focus sealed tube	2419 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.2°
ω scans	h = −8→8
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −29→29
Tmin = 0.557, Tmax = 0.716	l = −9→9
10743 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)] = 0.018	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.043	w = 1/[σ^2(Fo^2) + (0.0229P)^2 + 0.5003P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
2552 reflections	Δρmax = 0.39 e Å^−3
165 parameters	Δρmin = −0.35 e Å^−3
15 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: 0.0028 (5)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Ba1	0.02323 (2)	0.7500	0.675502 (18)	0.02244 (6)
O1W	0.2679 (3)	0.7500	0.3763 (3)	0.0324 (4)
H1W1	0.253 (4)	0.7199 (2)	0.3103 (17)	0.049*
O2W	−0.1019 (3)	0.67209 (10)	0.9299 (2)	0.0599 (5)
H2W1	0.004 (3)	0.6641 (16)	1.004 (3)	0.090*
H2W2	−0.212 (3)	0.6695 (16)	0.982 (4)	0.090*
O3W	0.3796 (3)	0.7500	0.9387 (3)	0.0312 (4)
H3W1	0.421 (3)	0.7198 (2)	0.998 (2)	0.047*
O4W	−0.3940 (3)	0.7500	0.6386 (3)	0.0363 (4)
H4W1	−0.482 (4)	0.7500	0.545 (3)	0.054*
H4W2	−0.457 (5)	0.7500	0.734 (2)	0.054*
O5W	−0.1197 (3)	0.66362 (8)	0.4220 (2)	0.0484 (4)
H5W1	−0.017 (3)	0.6489 (14)	0.376 (3)	0.073*
H5W2	−0.223 (3)	0.6676 (14)	0.343 (3)	0.073*
O1	0.2633 (3)	0.64376 (7)	0.6910 (2)	0.0475 (4)
O2	0.4591 (2)	0.34597 (6)	0.8704 (2)	0.0378 (3)
O3	0.7806 (2)	0.35933 (6)	0.7951 (2)	0.0359 (3)
C1	0.4268 (4)	0.61968 (9)	0.6772 (3)	0.0375 (4)
H1	0.5351	0.6417	0.6387	0.045*
C2	0.4682 (3)	0.55778 (8)	0.7169 (2)	0.0288 (4)
C3	0.6645 (3)	0.53564 (8)	0.6930 (3)	0.0331 (4)
H3	0.7671	0.5599	0.6547	0.040*
C4	0.7072 (3)	0.47735 (8)	0.7264 (3)	0.0306 (4)
H4	0.8384	0.4624	0.7101	0.037*
C5	0.5542 (3)	0.44123 (7)	0.7843 (2)	0.0246 (3)
C6	0.3580 (3)	0.46367 (8)	0.8090 (2)	0.0279 (4)
H6	0.2556	0.4395	0.8482	0.033*
C7	0.3150 (3)	0.52174 (8)	0.7755 (2)	0.0298 (4)
H7	0.1839	0.5367	0.7921	0.036*
C8	0.6021 (3)	0.37759 (8)	0.8199 (2)	0.0260 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.01870 (8)	0.02310 (8)	0.02565 (8)	0.000	0.00303 (5)	0.000
O1W	0.0390 (11)	0.0271 (9)	0.0319 (9)	0.000	0.0072 (8)	0.000
O2W	0.0350 (9)	0.0926 (14)	0.0530 (10)	0.0037 (9)	0.0094 (7)	0.0363 (10)
O3W	0.0355 (10)	0.0243 (9)	0.0328 (9)	0.000	−0.0017 (8)	0.000
O4W	0.0221 (9)	0.0422 (11)	0.0447 (11)	0.000	0.0044 (8)	0.000
O5W	0.0343 (8)	0.0633 (11)	0.0475 (9)	−0.0077 (8)	0.0044 (7)	−0.0220 (8)
O1	0.0522 (10)	0.0295 (7)	0.0598 (10)	0.0138 (7)	0.0011 (8)	0.0011 (7)
O2	0.0304 (7)	0.0272 (7)	0.0564 (9)	0.0017 (6)	0.0078 (6)	0.0104 (6)
O3	0.0314 (7)	0.0289 (7)	0.0485 (8)	0.0086 (6)	0.0093 (6)	0.0023 (6)
C1	0.0471 (12)	0.0241 (9)	0.0403 (10)	0.0013 (8)	0.0001 (9)	0.0024 (8)
C2	0.0344 (10)	0.0227 (8)	0.0284 (8)	0.0019 (7)	−0.0002 (7)	−0.0002 (7)
C3	0.0333 (10)	0.0271 (9)	0.0394 (10)	−0.0041 (8)	0.0066 (8)	0.0030 (8)
C4	0.0253 (9)	0.0289 (9)	0.0382 (9)	0.0024 (7)	0.0058 (7)	0.0012 (8)
C5	0.0270 (9)	0.0225 (8)	0.0236 (7)	0.0016 (7)	0.0005 (6)	0.0001 (6)
C6	0.0248 (9)	0.0260 (8)	0.0329 (9)	0.0004 (7)	0.0036 (7)	0.0008 (7)
C7	0.0271 (9)	0.0276 (9)	0.0346 (9)	0.0050 (7)	0.0028 (7)	−0.0014 (7)
C8	0.0275 (9)	0.0239 (8)	0.0261 (8)	0.0027 (7)	0.0005 (7)	0.0002 (7)

Geometric parameters (Å, º)

Ba1—O1	2.8849 (15)	O4W—H4W2	0.849 (10)
Ba1—O1W	2.850 (2)	O5W—H5W1	0.846 (10)
Ba1—O2W	2.7804 (17)	O5W—H5W2	0.841 (10)
Ba1—O3W	2.844 (2)	C1—C2	1.472 (3)
Ba1—O4W	2.664 (2)	C1—H1	0.9300
Ba1—O5W	2.8191 (16)	C2—C3	1.388 (3)
Ba1—O1^i	2.8849 (15)	C2—C7	1.391 (3)
Ba1—O2W^i	2.7804 (17)	C3—C4	1.385 (3)
Ba1—O5W^i	2.8191 (16)	C3—H3	0.9300
O1—C1	1.201 (3)	C4—C5	1.389 (2)
O2—C8	1.259 (2)	C4—H4	0.9300
O3—C8	1.253 (2)	C5—C6	1.392 (2)
O1W—H1W1	0.848 (7)	C5—C8	1.513 (2)
O2W—H2W1	0.846 (10)	C6—C7	1.381 (3)
O2W—H2W2	0.846 (10)	C6—H6	0.9300
O3W—H3W1	0.849 (7)	C7—H7	0.9300
O4W—H4W1	0.845 (10)
O4W—Ba1—O2W	73.11 (5)	Ba1—O1W—H1W1	114.3 (15)
O4W—Ba1—O2W^i	73.11 (5)	Ba1—O2W—H2W1	108 (2)
O2W—Ba1—O2W^i	80.25 (10)	Ba1—O2W—H2W2	132 (2)
O4W—Ba1—O5W	71.27 (5)	H2W1—O2W—H2W2	109.8 (16)
O2W—Ba1—O5W	84.26 (6)	Ba1—O3W—H3W1	122.7 (11)
O2W^i—Ba1—O5W	143.94 (5)	Ba1—O4W—H4W1	132 (2)
O4W—Ba1—O5W^i	71.27 (5)	Ba1—O4W—H4W2	119 (2)
O2W—Ba1—O5W^i	143.94 (5)	H4W1—O4W—H4W2	109.8 (17)
O2W^i—Ba1—O5W^i	84.26 (6)	Ba1—O5W—H5W1	110 (2)
O5W—Ba1—O5W^i	89.62 (8)	Ba1—O5W—H5W2	124 (2)
O4W—Ba1—O3W	142.90 (6)	H5W1—O5W—H5W2	110.8 (16)
O2W—Ba1—O3W	78.75 (5)	C1—O1—Ba1	148.83 (15)
O2W^i—Ba1—O3W	78.75 (5)	O1—C1—C2	124.8 (2)
O5W—Ba1—O3W	129.62 (4)	O1—C1—H1	117.6
O5W^i—Ba1—O3W	129.62 (4)	C2—C1—H1	117.6
O4W—Ba1—O1W	123.49 (7)	C3—C2—C7	120.21 (17)
O2W—Ba1—O1W	138.60 (5)	C3—C2—C1	118.47 (18)
O2W^i—Ba1—O1W	138.60 (5)	C7—C2—C1	121.32 (18)
O5W—Ba1—O1W	69.48 (5)	C4—C3—C2	119.80 (17)
O5W^i—Ba1—O1W	69.48 (5)	C4—C3—H3	120.1
O3W—Ba1—O1W	93.61 (6)	C2—C3—H3	120.1
O4W—Ba1—O1^i	122.10 (4)	C3—C4—C5	120.09 (17)
O2W—Ba1—O1^i	135.29 (6)	C3—C4—H4	120.0
O2W^i—Ba1—O1^i	67.60 (6)	C5—C4—H4	120.0
O5W—Ba1—O1^i	139.30 (5)	C4—C5—C6	119.93 (16)
O5W^i—Ba1—O1^i	64.17 (5)	C4—C5—C8	119.68 (16)
O3W—Ba1—O1^i	65.49 (4)	C6—C5—C8	120.39 (16)
O1W—Ba1—O1^i	72.21 (4)	C7—C6—C5	120.09 (17)
O4W—Ba1—O1	122.10 (4)	C7—C6—H6	120.0
O2W—Ba1—O1	67.60 (6)	C5—C6—H6	120.0
O2W^i—Ba1—O1	135.29 (6)	C6—C7—C2	119.89 (17)
O5W—Ba1—O1	64.17 (5)	C6—C7—H7	120.1
O5W^i—Ba1—O1	139.30 (5)	C2—C7—H7	120.1
O3W—Ba1—O1	65.49 (4)	O3—C8—O2	123.89 (17)
O1W—Ba1—O1	72.21 (4)	O3—C8—C5	118.09 (16)
O1^i—Ba1—O1	115.77 (7)	O2—C8—C5	118.01 (16)
O4W—Ba1—O1—C1	161.3 (3)	C2—C3—C4—C5	−0.2 (3)
O2W—Ba1—O1—C1	−147.7 (3)	C3—C4—C5—C6	−0.2 (3)
O2W^i—Ba1—O1—C1	−100.3 (3)	C3—C4—C5—C8	179.82 (17)
O5W—Ba1—O1—C1	117.7 (3)	C4—C5—C6—C7	0.3 (3)
O5W^i—Ba1—O1—C1	62.8 (3)	C8—C5—C6—C7	−179.71 (16)
O3W—Ba1—O1—C1	−60.2 (3)	C5—C6—C7—C2	0.0 (3)
O1W—Ba1—O1—C1	42.4 (3)	C3—C2—C7—C6	−0.4 (3)
O1^i—Ba1—O1—C1	−16.8 (3)	C1—C2—C7—C6	179.06 (18)
Ba1—O1—C1—C2	174.98 (17)	C4—C5—C8—O3	−0.2 (3)
O1—C1—C2—C3	179.3 (2)	C6—C5—C8—O3	179.76 (17)
O1—C1—C2—C7	−0.1 (3)	C4—C5—C8—O2	−179.29 (17)
C7—C2—C3—C4	0.5 (3)	C6—C5—C8—O2	0.7 (3)
C1—C2—C3—C4	−178.97 (18)

Symmetry code: (i) x, −y+3/2, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O3^ii	0.85 (1)	1.98 (1)	2.8192 (17)	168 (1)
O2W—H2W1···O3^iii	0.85 (1)	2.00 (1)	2.834 (2)	171 (3)
O2W—H2W2···O2^iv	0.85 (1)	2.05 (1)	2.888 (2)	172 (3)
O3W—H3W1···O2^iii	0.85 (1)	1.92 (1)	2.7631 (18)	175 (2)
O4W—H4W1···O1W^v	0.85 (1)	1.93 (1)	2.755 (3)	166 (3)
O4W—H4W2···O3W^v	0.85 (1)	1.94 (1)	2.783 (3)	176 (3)
O5W—H5W1···O3^ii	0.85 (1)	2.09 (2)	2.890 (2)	159 (3)
O5W—H5W2···O2^vi	0.84 (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) x−1, y, z; (vi) −x, −y+1, −z+1.