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The title complex, alternatively called hexa­aqua­magnesium(II) p-phenyl­enebis­(oxy­acetate), [Mg(H2O)6](C10H8O6), has been synthesized by the reaction of Mg(NO3)2·6H2O and benzene-1,4-dioxy­acetic acid in an aqueous solution. The MgII atom is coordinated by six water mol­ecules to form an octahedron [Mg-O = 2.0433 (16)-2.1281 (18) Å]. The cations and anions, which lie on centres of symmetry, are linked by hydrogen bonds into a three-dimensional network structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805000498/ng6081sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805000498/ng6081Isup2.hkl
Contains datablock I

CCDC reference: 263545

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.046
  • wR factor = 0.122
  • Data-to-parameter ratio = 13.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT733_ALERT_1_B Torsion Calc -178.8(2), Rep -179.1(15) ...... 7.50 su-Rat C4 -O3 -C2 -C1 1.555 1.555 1.555 1.555
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.52 PLAT703_ALERT_1_C Torsion Calc -178.8(2), Rep -179.1(15), Dev.. 1.50 Sigma C4 -O3 -C2 -C1 1.555 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C10 H8 O6
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 2 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) p-phenylenebis(oxyacetate) top
Crystal data top
[Mg(H2O)6](C10H8O6)Z = 1
Mr = 356.57F(000) = 188
Triclinic, P1Dx = 1.557 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 5.5677 (11) ÅCell parameters from 3689 reflections
b = 6.3662 (13) Åθ = 3.5–27.5°
c = 11.620 (2) ŵ = 0.18 mm1
α = 102.11 (3)°T = 296 K
β = 95.59 (3)°Prism, colorless
γ = 106.68 (3)°0.37 × 0.25 × 0.18 mm
V = 380.26 (16) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1710 independent reflections
Radiation source: fine-focus sealed tube1321 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.5°
ω scansh = 77
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 88
Tmin = 0.947, Tmax = 0.968l = 1414
3747 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)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.122H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0638P)2 + 0.1773P]
where P = (Fo2 + 2Fc2)/3
1710 reflections(Δ/σ)max < 0.001
124 parametersΔρmax = 0.49 e Å3
9 restraintsΔρmin = 0.30 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mg10.50000.50000.50000.0238 (2)
O10.2118 (3)0.5640 (3)0.20508 (14)0.0406 (4)
O20.1323 (3)0.8429 (3)0.32875 (13)0.0324 (4)
O30.1693 (3)0.9040 (3)0.16086 (13)0.0359 (4)
O1W0.3654 (3)0.3596 (3)0.63313 (15)0.0415 (4)
O2W0.3078 (3)0.7349 (3)0.52992 (14)0.0364 (4)
O3W0.1747 (3)0.2879 (3)0.37269 (13)0.0327 (4)
C10.1087 (3)0.7127 (3)0.22690 (18)0.0254 (4)
C20.0627 (4)0.7318 (3)0.12087 (17)0.0269 (4)
C30.3339 (4)0.9452 (3)0.07751 (17)0.0258 (4)
C40.4347 (4)1.1132 (4)0.12022 (18)0.0297 (4)
C50.3983 (4)0.8299 (4)0.04327 (18)0.0284 (4)
H1W10.225 (3)0.262 (4)0.635 (3)0.062*
H1W20.480 (4)0.357 (5)0.686 (2)0.062*
H2W10.181 (4)0.714 (5)0.567 (2)0.055*
H2W20.270 (5)0.788 (5)0.4705 (17)0.055*
H3W10.160 (5)0.341 (4)0.3126 (16)0.049*
H3W20.149 (5)0.1465 (18)0.351 (2)0.049*
H2A0.03590.76760.05920.032*
H2B0.19670.58890.08740.032*
H40.39201.18960.20060.036*
H50.33040.71580.07240.034*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.0243 (4)0.0283 (5)0.0215 (5)0.0116 (4)0.0021 (3)0.0082 (4)
O10.0523 (9)0.0456 (10)0.0341 (8)0.0344 (8)0.0004 (7)0.0084 (7)
O20.0381 (8)0.0381 (9)0.0253 (7)0.0207 (7)0.0007 (6)0.0081 (6)
O30.0465 (9)0.0428 (9)0.0246 (7)0.0311 (7)0.0060 (6)0.0035 (6)
O1W0.0283 (8)0.0647 (12)0.0379 (9)0.0121 (8)0.0051 (7)0.0301 (8)
O2W0.0435 (9)0.0444 (10)0.0322 (8)0.0272 (8)0.0076 (7)0.0132 (7)
O3W0.0376 (8)0.0298 (8)0.0291 (8)0.0108 (7)0.0010 (6)0.0065 (6)
C10.0253 (9)0.0276 (10)0.0266 (10)0.0106 (8)0.0023 (7)0.0113 (8)
C20.0311 (10)0.0279 (10)0.0246 (9)0.0150 (8)0.0005 (8)0.0069 (8)
C30.0277 (9)0.0290 (10)0.0231 (9)0.0132 (8)0.0017 (7)0.0085 (8)
C40.0374 (10)0.0330 (11)0.0197 (9)0.0178 (9)0.0025 (8)0.0025 (8)
C50.0334 (10)0.0287 (10)0.0264 (10)0.0184 (8)0.0006 (8)0.0037 (8)
Geometric parameters (Å, º) top
Mg1—O1w2.0433 (16)O2W—H2W20.86 (2)
Mg1—O2w2.0677 (16)O3W—H3W10.84 (2)
Mg1—O3w2.1281 (18)O3W—H3W20.85 (2)
O1—C11.237 (2)C1—C21.531 (3)
O2—C11.265 (3)C2—H2A0.9700
Mg1—O1Wi2.0433 (16)C2—H2B0.9700
Mg1—O2Wi2.0677 (16)C3—C41.372 (3)
Mg1—O3Wi2.1281 (18)C3—C51.398 (3)
O3—C21.408 (2)C4—C5ii1.401 (3)
O3—C31.385 (2)C4—H40.9300
O1W—H1W10.85 (2)C5—C4ii1.401 (3)
O1W—H1W20.84 (2)C5—H50.9300
O2W—H2W10.86 (2)
O1w—Mg1—O1wi180O1W—Mg1—O2Wi87.50 (7)
O1w—Mg1—O2w92.50 (7)O1Wi—Mg1—O2Wi92.50 (7)
O1w—Mg1—O3w92.03 (7)O1W—Mg1—O3Wi87.97 (7)
O1wi—Mg1—O2w87.50 (7)O1Wi—Mg1—O3Wi92.03 (7)
O1wi—Mg1—O3w87.97 (7)O2Wi—Mg1—O3Wi86.91 (7)
O2wi—Mg1—O2w180O2W—Mg1—O3Wi93.09 (7)
O2wi—Mg1—O3w93.09 (7)C1—C2—H2A110.0
O2w—Mg1—O3w86.91 (7)C1—C2—H2B110.0
O3wi—Mg1—O3w180C3—O3—C2117.38 (15)
Mg1—O1W—H1W1131.6 (19)C3—C4—C5ii120.27 (18)
Mg1—O1W—H1W2114.4 (19)C3—C4—H4119.9
Mg1—O2W—H2W1121.2 (19)C3—C5—C4ii119.84 (18)
Mg1—O2W—H2W2117.1 (18)C3—C5—H5120.1
Mg1—O3W—H3W1110.9 (18)C4—C3—O3115.55 (17)
Mg1—O3W—H3W2120.1 (18)C4—C3—C5119.89 (17)
O1—C1—O2124.82 (18)C4ii—C5—H5120.1
O1—C1—C2115.75 (18)C5ii—C4—H4119.9
O2—C1—C2119.41 (17)H1W1—O1W—H1W2109.8 (16)
O3—C2—C1108.70 (16)H2W1—O2W—H2W2108 (3)
O3—C2—H2A110.0H3W1—O3W—H3W2110.6 (15)
O3—C2—H2B110.0H2A—C2—H2B108.3
O3—C3—C5124.55 (18)
O1—C1—C2—O3178.66 (17)C2—O3—C3—C50.9 (3)
O2—C1—C2—O30.1 (3)C3—O3—C2—C1179.20 (16)
O3—C3—C4—C5ii179.43 (19)C4—O3—C2—C1179.1 (15)
O3—C3—C5—C4ii179.39 (19)C4—C3—C5—C4ii0.1 (3)
C2—O3—C3—C4179.61 (18)C5—C3—C4—C5ii0.1 (3)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x1, y+2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O2iii0.85 (2)2.03 (2)2.823 (2)155 (3)
O1w—H1w2···O1i0.84 (2)1.90 (2)2.722 (2)163 (3)
O2w—H2w1···O3wiii0.86 (2)2.16 (2)2.993 (2)164 (2)
O2w—H2w2···O20.86 (2)1.89 (2)2.740 (2)168 (3)
O3w—H3w1···O10.84 (2)2.06 (2)2.869 (2)161 (2)
O3w—H3w2···O2iv0.85 (2)1.87 (2)2.707 (2)170 (2)
O3w—H3w2···O3iv0.85 (2)2.58 (2)3.094 (3)120 (2)
Symmetry codes: (i) x+1, y+1, z+1; (iii) x, y+1, z+1; (iv) x, y1, z.
 

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