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The title complex, [Mg(H2O)6](1,3-BDOA)·3H2O (1,3-BDOA2- = benzene-1,3-dioxy­acetate, C10H8O62-), consists of an [Mg(H2O)6]2+ cation, a benzene-1,3-dioxy­acetate dianion and three uncoordinated water mol­ecules. The MgII atom is coordinated by six water mol­ecules, forming a slightly distorted octahedral coordination. A two-dimensional supramolecular network structure is constructed by hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804012176/ww6210sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804012176/ww6210Isup2.hkl
Contains datablock I

CCDC reference: 242279

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.039
  • wR factor = 0.097
  • Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.60 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.33 PLAT480_ALERT_4_C Long H...A H-Bond Reported H27 .. O10 .. 2.65 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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

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.

Hexaaquamagnesium(II) benzene-1,3-dioxyacetate trihydrate top
Crystal data top
[Mg(H2O)6](C10H8O6)·3H2OF(000) = 872
Mr = 410.62Dx = 1.456 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 12616 reflections
a = 6.134 (1) Åθ = 3.5–27.4°
b = 26.020 (5) ŵ = 0.17 mm1
c = 12.028 (2) ÅT = 293 K
β = 102.64 (3)°Prism, colorless
V = 1873.3 (6) Å30.39 × 0.26 × 0.18 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
4240 independent reflections
Radiation source: fine-focus sealed tube3547 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.019
Detector resolution: 10 pixels mm-1θmax = 27.4°, θmin = 3.1°
ω scansh = 77
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 3333
Tmin = 0.937, Tmax = 0.971l = 1515
17782 measured reflections
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)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.097H atoms treated by a mixture of independent and constrained refinement
S = 1.09 w = 1/[σ2(Fo2) + (0.0482P)2 + 0.4786P]
where P = (Fo2 + 2Fc2)/3
4240 reflections(Δ/σ)max < 0.001
289 parametersΔρmax = 0.39 e Å3
27 restraintsΔρmin = 0.15 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mg10.01334 (7)0.02970 (2)0.28843 (4)0.0262 (1)
O10.0344 (2)0.04813 (4)0.2962 (1)0.0367 (2)
O20.0546 (2)0.10786 (4)0.27631 (9)0.0409 (3)
O30.2690 (2)0.03999 (4)0.3602 (1)0.0372 (2)
O40.2112 (2)0.03234 (4)0.44934 (8)0.0349 (2)
O50.1873 (2)0.02464 (4)0.12787 (9)0.0389 (3)
O60.3008 (2)0.01848 (4)0.22099 (9)0.0338 (2)
O70.1306 (2)0.17563 (4)0.4738 (1)0.0443 (3)
O80.3883 (2)0.11828 (4)0.5476 (1)0.0446 (3)
O90.6335 (2)0.18094 (4)0.6807 (1)0.0422 (3)
O101.3464 (2)0.17117 (4)0.9099 (1)0.0428 (3)
O111.8874 (2)0.16075 (5)1.0840 (1)0.0569 (4)
O121.6421 (2)0.10336 (4)0.9967 (1)0.0512 (3)
O130.8232 (2)0.10828 (4)0.5271 (1)0.0386 (3)
O140.2117 (2)0.06742 (5)0.0098 (1)0.0497 (3)
O150.5128 (2)0.07450 (4)0.2293 (1)0.0402 (3)
C10.3114 (2)0.16312 (5)0.5368 (1)0.0295 (3)
C20.4526 (2)0.20528 (5)0.6045 (1)0.0323 (3)
C30.8157 (2)0.20920 (5)0.7338 (1)0.0298 (3)
C40.8294 (2)0.26230 (5)0.7304 (1)0.0349 (3)
C51.0256 (3)0.28531 (6)0.7895 (1)0.0408 (4)
C61.2036 (2)0.25699 (6)0.8513 (1)0.0358 (3)
C71.1837 (2)0.20390 (5)0.8532 (1)0.0303 (3)
C80.9908 (2)0.17990 (5)0.7950 (1)0.0323 (3)
C91.5501 (2)0.19235 (5)0.9723 (1)0.0327 (3)
C101.7061 (2)0.14874 (6)1.0223 (1)0.0343 (3)
H20.50860.22830.55370.039*
H30.36410.22510.64680.039*
H40.71160.28190.69000.042*
H51.03800.32090.78750.049*
H61.33280.27320.89040.043*
H80.97850.14430.79680.039*
H91.52130.21411.03300.039*
H101.61870.21320.92250.039*
H110.028 (3)0.0679 (6)0.351 (1)0.055*
H120.169 (2)0.0572 (7)0.272 (2)0.055*
H130.001 (3)0.1244 (7)0.215 (1)0.061*
H140.081 (3)0.1288 (6)0.332 (1)0.061*
H150.398 (2)0.0411 (7)0.316 (1)0.056*
H160.258 (3)0.0658 (6)0.406 (1)0.056*
H170.266 (3)0.0608 (4)0.478 (2)0.052*
H180.225 (3)0.0102 (5)0.502 (1)0.052*
H190.232 (3)0.0507 (5)0.087 (1)0.058*
H200.185 (4)0.0013 (5)0.086 (1)0.058*
H210.281 (3)0.0327 (6)0.156 (1)0.051*
H220.349 (3)0.0118 (4)0.217 (2)0.051*
H230.703 (2)0.1201 (7)0.540 (2)0.058*
H240.904 (3)0.1327 (6)0.513 (2)0.058*
H250.325 (2)0.0840 (7)0.000 (2)0.075*
H260.104 (2)0.0879 (7)0.009 (2)0.075*
H270.475 (3)0.0887 (7)0.1647 (9)0.060*
H280.502 (3)0.0961 (6)0.281 (1)0.060*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.0250 (2)0.0265 (2)0.0250 (2)0.0007 (2)0.0011 (2)0.0009 (2)
O10.0346 (5)0.0295 (5)0.0415 (6)0.0017 (4)0.0012 (5)0.0036 (4)
O20.0580 (7)0.0280 (5)0.0314 (6)0.0024 (5)0.0019 (5)0.0020 (4)
O30.0277 (5)0.0419 (6)0.0401 (6)0.0012 (4)0.0030 (4)0.0086 (5)
O40.0405 (6)0.0319 (5)0.0274 (5)0.0055 (4)0.0037 (4)0.0016 (4)
O50.0457 (6)0.0341 (5)0.0303 (5)0.0036 (5)0.0059 (5)0.0005 (4)
O60.0310 (5)0.0375 (5)0.0329 (5)0.0028 (4)0.0070 (4)0.0025 (4)
O70.0315 (5)0.0374 (6)0.0536 (7)0.0015 (4)0.0131 (5)0.0041 (5)
O80.0348 (6)0.0300 (5)0.0587 (7)0.0020 (4)0.0125 (5)0.0074 (5)
O90.0332 (5)0.0293 (5)0.0530 (7)0.0026 (4)0.0148 (5)0.0020 (5)
O100.0314 (5)0.0287 (5)0.0574 (7)0.0001 (4)0.0138 (5)0.0003 (5)
O110.0417 (7)0.0510 (7)0.0629 (8)0.0101 (5)0.0214 (6)0.0211 (6)
O120.0551 (7)0.0328 (6)0.0525 (7)0.0047 (5)0.0173 (6)0.0032 (5)
O130.0328 (5)0.0390 (6)0.0439 (6)0.0034 (4)0.0083 (5)0.0029 (5)
O140.0538 (7)0.0476 (7)0.0489 (7)0.0056 (6)0.0138 (6)0.0070 (6)
O150.0457 (6)0.0357 (6)0.0378 (6)0.0016 (5)0.0060 (5)0.0004 (5)
C10.0248 (6)0.0308 (7)0.0310 (7)0.0008 (5)0.0018 (5)0.0018 (5)
C20.0280 (7)0.0287 (7)0.0360 (7)0.0030 (5)0.0023 (6)0.0003 (6)
C30.0272 (6)0.0293 (7)0.0301 (7)0.0018 (5)0.0002 (5)0.0044 (5)
C40.0329 (7)0.0290 (7)0.0380 (8)0.0044 (5)0.0029 (6)0.0002 (6)
C50.0430 (9)0.0241 (7)0.0496 (9)0.0018 (6)0.0023 (7)0.0018 (6)
C60.0314 (7)0.0301 (7)0.0405 (8)0.0043 (6)0.0039 (6)0.0043 (6)
C70.0284 (7)0.0290 (7)0.0304 (7)0.0023 (5)0.0002 (5)0.0010 (5)
C80.0316 (7)0.0249 (6)0.0365 (8)0.0008 (5)0.0009 (6)0.0016 (5)
C90.0293 (7)0.0303 (7)0.0340 (7)0.0022 (5)0.0032 (6)0.0009 (6)
C100.0324 (7)0.0356 (7)0.0304 (7)0.0011 (6)0.0024 (6)0.0060 (6)
Geometric parameters (Å, º) top
Mg1—O12.051 (1)O11—C101.235 (2)
Mg1—O22.059 (1)O12—C101.261 (2)
Mg1—O32.114 (1)O13—H230.848 (9)
Mg1—O42.048 (1)O13—H240.846 (9)
Mg1—O52.055 (1)O14—H250.849 (9)
Mg1—O62.117 (1)O14—H260.845 (9)
O1—H110.853 (9)O15—H270.846 (9)
O1—H120.844 (9)O15—H280.847 (9)
O2—H130.855 (9)C1—C21.519 (2)
O2—H140.849 (9)C2—H20.9700
O3—H150.851 (9)C2—H30.9700
O3—H160.859 (9)C3—C41.385 (2)
O4—H170.853 (9)C3—C81.389 (2)
O4—H180.845 (9)C4—C51.392 (2)
O5—H190.851 (9)C4—H40.9300
O5—H200.843 (9)C5—C61.391 (2)
O6—H210.848 (9)C5—H50.9300
O6—H220.847 (9)C6—C71.387 (2)
O7—C11.242 (2)C6—H60.9300
O8—C11.255 (2)C7—C81.385 (2)
O9—C21.424 (2)C8—H80.9300
O9—C31.373 (2)C9—C101.521 (2)
O10—C71.374 (2)C9—H90.9700
O10—C91.421 (2)C9—H100.9700
O1—Mg1—O2178.36 (5)O10—C9—C10108.9 (1)
O1—Mg1—O388.20 (5)O10—C9—H9109.9
O1—Mg1—O585.25 (5)O10—C9—H10109.9
O1—Mg1—O691.18 (5)O11—C10—O12125.1 (1)
O2—Mg1—O391.61 (5)O11—C10—C9117.1 (1)
O2—Mg1—O689.05 (5)O12—C10—C9117.8 (1)
O3—Mg1—O6178.39 (5)C1—C2—H2110.3
O4—Mg1—O192.94 (5)C1—C2—H3110.3
O4—Mg1—O288.69 (4)C3—O9—C2120.1 (1)
O4—Mg1—O388.81 (5)C3—C4—C5117.7 (1)
O4—Mg1—O5178.18 (5)C3—C4—H4121.1
O4—Mg1—O689.74 (5)C3—C8—H8120.1
O5—Mg1—O293.12 (5)C4—C3—C8121.2 (1)
O5—Mg1—O390.91 (5)C4—C5—H5118.8
O5—Mg1—O690.52 (5)C5—C4—H4121.1
Mg1—O1—H11126 (1)C5—C6—H6120.8
Mg1—O1—H12113 (1)C6—C5—C4122.4 (1)
Mg1—O2—H13122 (1)C6—C5—H5118.8
Mg1—O2—H14126 (1)C7—O10—C9118.8 (1)
Mg1—O3—H15119 (1)C7—C6—C5118.3 (1)
Mg1—O3—H16114 (1)C7—C6—H6120.8
Mg1—O4—H17121 (1)C7—C8—C3119.8 (1)
Mg1—O4—H18129 (1)C7—C8—H8120.1
Mg1—O5—H19123 (1)C8—C7—C6120.6 (1)
Mg1—O5—H20122 (1)C10—C9—H9109.9
Mg1—O6—H21109 (1)C10—C9—H10109.9
Mg1—O6—H22119 (1)H2—C2—H3108.5
O7—C1—O8124.9 (1)H9—C9—H10108.3
O7—C1—C2117.8 (1)H11—O1—H12110 (1)
O8—C1—C2117.3 (1)H13—O2—H14109 (1)
O9—C2—C1107.3 (1)H15—O3—H16108 (1)
O9—C2—H2110.3H17—O4—H18109 (1)
O9—C2—H3110.3H19—O5—H20110 (1)
O9—C3—C4124.7 (1)H21—O6—H22110 (1)
O9—C3—C8114.1 (1)H23—O13—H24110 (1)
O10—C7—C6124.6 (1)H25—O14—H26110 (1)
O10—C7—C8114.8 (1)H27—O15—H28109 (1)
O7—C1—C2—O9172.3 (1)C3—C4—C5—C60.6 (2)
O8—C1—C2—O98.8 (2)C4—C3—C8—C70.4 (2)
O9—C3—C4—C5179.6 (2)C4—C5—C6—C70.3 (3)
O9—C3—C8—C7179.5 (1)C5—C6—C7—O10179.5 (2)
O10—C7—C8—C3179.5 (1)C5—C6—C7—C80.2 (2)
O10—C9—C10—O11176.6 (2)C6—C7—C8—C30.2 (2)
O10—C9—C10—O124.2 (2)C7—O10—C9—C10177.3 (1)
C2—O9—C3—C48.2 (2)C8—C3—C4—C50.6 (2)
C2—O9—C3—C8172.7 (1)C9—O10—C7—C60.5 (2)
C3—O9—C2—C1165.0 (1)C9—O10—C7—C8179.8 (1)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H11···O13i0.85 (1)1.88 (1)2.728 (2)177 (2)
O1—H12···O15ii0.84 (1)1.96 (1)2.803 (2)174 (2)
O2—H13···O11iii0.86 (1)1.84 (1)2.694 (2)179 (2)
O2—H14···O70.85 (1)2.07 (1)2.913 (2)175 (2)
O3—H15···O6ii0.85 (1)2.04 (1)2.854 (2)161 (2)
O3—H16···O13ii0.86 (1)1.81 (1)2.648 (2)163 (2)
O4—H17···O80.85 (1)1.80 (1)2.649 (2)176 (2)
O4—H18···O3iv0.85 (1)2.08 (1)2.926 (2)176 (2)
O5—H19···O12iii0.85 (1)1.81 (1)2.657 (2)174 (2)
O5—H20···O14v0.84 (1)2.06 (1)2.897 (2)173 (2)
O6—H21···O140.85 (1)1.94 (1)2.787 (2)175 (2)
O6—H22···O150.85 (1)1.90 (1)2.738 (2)168 (2)
O13—H23···O80.85 (1)1.95 (1)2.745 (2)156 (2)
O13—H23···O90.85 (1)2.42 (2)3.047 (2)132 (2)
O13—H24···O7vi0.85 (1)1.92 (1)2.751 (2)167 (2)
O14—H25···O10vii0.85 (1)2.53 (2)3.138 (2)129 (2)
O14—H25···O12vii0.85 (1)2.02 (1)2.837 (2)162 (2)
O14—H26···O11iii0.85 (1)2.59 (1)3.381 (2)156 (2)
O15—H27···O10viii0.85 (1)2.65 (2)3.242 (2)128 (2)
O15—H27···O12viii0.85 (1)1.96 (1)2.779 (2)165 (2)
O15—H28···O8i0.85 (1)2.11 (1)2.856 (2)147 (2)
O15—H28···O9i0.85 (1)2.44 (1)3.174 (2)145 (2)
Symmetry codes: (i) x+1, y, z+1; (ii) x1, y, z; (iii) x2, y, z1; (iv) x, y, z+1; (v) x, y, z; (vi) x+1, y, z; (vii) x1, y, z1; (viii) x+2, y, z+1.
 

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