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The MgII ion and the 1,4-BDOA2− ligand in the title coordination polymer, [Mg(1,4-BDOA)(CH3OH)2]n (where 1,4-BDOA2− is the p-phenyl­enedioxy­diacetate dianion, C10H8O62−), lie on inversion centers. The MgII center has an octa­hedral coordination geometry defined by four carbox­yl O atoms from four different 1,4-BDOA2− ligands and two hydroxy O atoms from two methanol mol­ecules. The MgII atoms are bridged by 1,4-BDOA2− ligands, leading to a three-dimensional infinite network structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805014625/cf6426sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805014625/cf6426Isup2.hkl
Contains datablock I

CCDC reference: 224604

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.063
  • wR factor = 0.166
  • Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.13 Ratio
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 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku Corporation, 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.

Poly[[dimethanolmagnesium(II)]-µ-p-phenylenedioxydiacetato] top
Crystal data top
[Mg(C11H14O6)(CH4O)2]F(000) = 328
Mr = 312.56Dx = 1.522 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 4419 reflections
a = 12.070 (2) Åθ = 3.1–25.9°
b = 7.7088 (15) ŵ = 0.17 mm1
c = 7.3332 (15) ÅT = 295 K
β = 91.42 (3)°Prism, colorless
V = 682.1 (2) Å30.23 × 0.18 × 0.08 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1328 independent reflections
Radiation source: fine-focus sealed tube1082 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.069
Detector resolution: 10 pixels mm-1θmax = 26.0°, θmin = 3.1°
ω scansh = 1414
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 99
Tmin = 0.962, Tmax = 0.987l = 98
4471 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)] = 0.063Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.166H atoms treated by a mixture of independent and constrained refinement
S = 1.08 w = 1/[σ2(Fo2) + (0.104P)2 + 0.0721P]
where P = (Fo2 + 2Fc2)/3
1328 reflections(Δ/σ)max < 0.001
102 parametersΔρmax = 0.38 e Å3
1 restraintΔρmin = 0.24 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mg10.50000.50000.00000.0427 (5)
O10.39720 (19)0.4564 (3)0.2107 (3)0.0488 (7)
O20.46913 (18)0.2463 (3)0.3838 (3)0.0526 (7)
O30.19968 (19)0.4225 (4)0.3396 (3)0.0525 (7)
O40.6278 (2)0.3916 (3)0.1577 (4)0.0547 (7)
C10.3919 (3)0.3474 (4)0.3356 (5)0.0429 (8)
C20.2849 (3)0.3374 (5)0.4409 (5)0.0481 (9)
C30.1010 (3)0.4576 (5)0.4257 (5)0.0477 (9)
C40.0726 (3)0.3898 (5)0.5930 (5)0.0539 (9)
C50.0284 (3)0.5654 (5)0.3338 (6)0.0567 (10)
C60.7304 (3)0.3264 (6)0.0986 (7)0.0720 (12)
H2A0.29510.39260.55900.058*
H2B0.26490.21710.46040.058*
H40.12070.31520.65560.065*
H50.04720.60930.22060.068*
H6A0.71980.21230.04870.108*
H6B0.78200.32090.20020.108*
H6C0.75900.40170.00680.108*
H70.596 (3)0.321 (4)0.227 (5)0.066 (13)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.0378 (9)0.0473 (10)0.0433 (9)0.0019 (6)0.0056 (7)0.0012 (6)
O10.0413 (13)0.0542 (15)0.0513 (15)0.0033 (10)0.0093 (11)0.0086 (11)
O20.0423 (14)0.0537 (14)0.0623 (16)0.0087 (11)0.0091 (12)0.0099 (11)
O30.0391 (13)0.0685 (17)0.0502 (15)0.0091 (11)0.0076 (10)0.0080 (12)
O40.0399 (13)0.0686 (18)0.0559 (15)0.0009 (12)0.0065 (11)0.0106 (13)
C10.0396 (18)0.0417 (18)0.0477 (18)0.0008 (14)0.0067 (14)0.0004 (14)
C20.0379 (18)0.056 (2)0.0505 (19)0.0059 (15)0.0066 (15)0.0048 (15)
C30.0380 (18)0.055 (2)0.050 (2)0.0026 (15)0.0031 (15)0.0033 (15)
C40.0406 (19)0.064 (2)0.058 (2)0.0102 (16)0.0053 (16)0.0130 (17)
C50.045 (2)0.074 (3)0.052 (2)0.0050 (18)0.0073 (16)0.0135 (18)
C60.064 (3)0.073 (3)0.080 (3)0.016 (2)0.008 (2)0.005 (2)
Geometric parameters (Å, º) top
Mg1—O12.033 (2)C1—C21.523 (4)
Mg1—O2i2.111 (2)C2—H2A0.970
Mg1—O42.080 (3)C2—H2B0.970
O1—C11.246 (4)C3—C41.384 (5)
O2—C11.259 (4)C3—C51.373 (6)
Mg1—O1ii2.033 (2)C4—C5v1.387 (5)
Mg1—O2iii2.111 (2)C4—H40.930
Mg1—O4ii2.080 (3)C5—C4v1.387 (5)
O2—Mg1iv2.111 (2)C5—H50.930
O3—C21.415 (4)C6—H6A0.960
O3—C31.389 (4)C6—H6B0.960
O4—C61.415 (5)C6—H6C0.960
O4—H70.84 (3)
O1ii—Mg1—O1180O4—C6—H6B109.5
O1—Mg1—O488.22 (10)O4—C6—H6C109.5
O1ii—Mg1—O491.78 (10)C1—O1—Mg1135.5 (2)
O1ii—Mg1—O2i93.03 (10)C1—O2—Mg1iv142.4 (2)
O1—Mg1—O2i86.97 (10)C1—C2—H2A109.9
O2i—Mg1—O2iii180C1—C2—H2B109.9
O4—Mg1—O2i90.92 (11)C3—O3—C2118.2 (3)
O4ii—Mg1—O2i89.08 (11)C3—C4—C5v119.2 (4)
O4—Mg1—O4ii180C3—C4—H4120.4
Mg1—O4—H7105 (3)C3—C5—C4v121.1 (4)
O1ii—Mg1—O2iii86.97 (10)C3—C5—H5119.4
O1—Mg1—O2iii93.03 (10)C4—C3—O3124.3 (3)
O1ii—Mg1—O4ii88.22 (10)C4v—C5—H5119.4
O1—Mg1—O4ii91.78 (10)C5—C3—O3116.0 (3)
O1—C1—O2124.9 (3)C5—C3—C4119.7 (3)
O1—C1—C2117.8 (3)C5v—C4—H4120.4
O2—C1—C2117.2 (3)C6—O4—Mg1127.9 (3)
O3—C2—C1108.9 (3)C6—O4—H7112 (3)
O3—C2—H2B109.9H2B—C2—H2A108.3
O3—C2—H2A109.9H6A—C6—H6B109.5
O4—Mg1—O2iii89.08 (11)H6A—C6—H6C109.5
O4ii—Mg1—O2iii90.92 (11)H6B—C6—H6C109.5
O4—C6—H6A109.5
Mg1—O1—C1—O215.0 (6)O2iii—Mg1—O4—C668.7 (3)
Mg1—O1—C1—C2166.2 (2)O3—C3—C5—C4v179.7 (4)
Mg1iv—O2—C1—O1151.1 (3)O3—C3—C4—C5v179.8 (4)
Mg1iv—O2—C1—C230.1 (5)O4—Mg1—O1—C129.9 (3)
O1ii—Mg1—O4—C618.2 (3)O4ii—Mg1—O1—C1150.1 (3)
O1—Mg1—O4—C6161.8 (3)C2—O3—C3—C411.5 (5)
O1—C1—C2—O316.9 (5)C2—O3—C3—C5169.3 (3)
O2i—Mg1—O1—C1120.9 (3)C3—O3—C2—C1167.9 (3)
O2iii—Mg1—O1—C159.1 (3)C4—C3—C5—C4v1.0 (7)
O2i—Mg1—O4—C6111.3 (3)C5—C3—C4—C5v1.0 (7)
O2—C1—C2—O3164.2 (3)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x+1, y+1, z; (iii) x, y+1/2, z1/2; (iv) x+1, y1/2, z+1/2; (v) x, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H7···O20.84 (3)2.02 (2)2.798 (3)153 (4)
 

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