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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
CCDC reference: 224604
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (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
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 = 312.56 | Dx = 1.522 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 4419 reflections |
a = 12.070 (2) Å | θ = 3.1–25.9° |
b = 7.7088 (15) Å | µ = 0.17 mm−1 |
c = 7.3332 (15) Å | T = 295 K |
β = 91.42 (3)° | Prism, colorless |
V = 682.1 (2) Å3 | 0.23 × 0.18 × 0.08 mm |
Z = 2 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 1328 independent reflections |
Radiation source: fine-focus sealed tube | 1082 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.069 |
Detector resolution: 10 pixels mm-1 | θmax = 26.0°, θmin = 3.1° |
ω scans | h = −14→14 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −9→9 |
Tmin = 0.962, Tmax = 0.987 | l = −9→8 |
4471 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.063 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.166 | H 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 parameters | Δρmax = 0.38 e Å−3 |
1 restraint | Δρmin = −0.24 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Mg1 | 0.5000 | 0.5000 | 0.0000 | 0.0427 (5) | |
O1 | 0.39720 (19) | 0.4564 (3) | 0.2107 (3) | 0.0488 (7) | |
O2 | 0.46913 (18) | 0.2463 (3) | 0.3838 (3) | 0.0526 (7) | |
O3 | 0.19968 (19) | 0.4225 (4) | 0.3396 (3) | 0.0525 (7) | |
O4 | 0.6278 (2) | 0.3916 (3) | 0.1577 (4) | 0.0547 (7) | |
C1 | 0.3919 (3) | 0.3474 (4) | 0.3356 (5) | 0.0429 (8) | |
C2 | 0.2849 (3) | 0.3374 (5) | 0.4409 (5) | 0.0481 (9) | |
C3 | 0.1010 (3) | 0.4576 (5) | 0.4257 (5) | 0.0477 (9) | |
C4 | 0.0726 (3) | 0.3898 (5) | 0.5930 (5) | 0.0539 (9) | |
C5 | 0.0284 (3) | 0.5654 (5) | 0.3338 (6) | 0.0567 (10) | |
C6 | 0.7304 (3) | 0.3264 (6) | 0.0986 (7) | 0.0720 (12) | |
H2A | 0.2951 | 0.3926 | 0.5590 | 0.058* | |
H2B | 0.2649 | 0.2171 | 0.4604 | 0.058* | |
H4 | 0.1207 | 0.3152 | 0.6556 | 0.065* | |
H5 | 0.0472 | 0.6093 | 0.2206 | 0.068* | |
H6A | 0.7198 | 0.2123 | 0.0487 | 0.108* | |
H6B | 0.7820 | 0.3209 | 0.2002 | 0.108* | |
H6C | 0.7590 | 0.4017 | 0.0068 | 0.108* | |
H7 | 0.596 (3) | 0.321 (4) | 0.227 (5) | 0.066 (13)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mg1 | 0.0378 (9) | 0.0473 (10) | 0.0433 (9) | −0.0019 (6) | 0.0056 (7) | −0.0012 (6) |
O1 | 0.0413 (13) | 0.0542 (15) | 0.0513 (15) | 0.0033 (10) | 0.0093 (11) | 0.0086 (11) |
O2 | 0.0423 (14) | 0.0537 (14) | 0.0623 (16) | 0.0087 (11) | 0.0091 (12) | 0.0099 (11) |
O3 | 0.0391 (13) | 0.0685 (17) | 0.0502 (15) | 0.0091 (11) | 0.0076 (10) | 0.0080 (12) |
O4 | 0.0399 (13) | 0.0686 (18) | 0.0559 (15) | 0.0009 (12) | 0.0065 (11) | 0.0106 (13) |
C1 | 0.0396 (18) | 0.0417 (18) | 0.0477 (18) | −0.0008 (14) | 0.0067 (14) | −0.0004 (14) |
C2 | 0.0379 (18) | 0.056 (2) | 0.0505 (19) | 0.0059 (15) | 0.0066 (15) | 0.0048 (15) |
C3 | 0.0380 (18) | 0.055 (2) | 0.050 (2) | 0.0026 (15) | 0.0031 (15) | 0.0033 (15) |
C4 | 0.0406 (19) | 0.064 (2) | 0.058 (2) | 0.0102 (16) | 0.0053 (16) | 0.0130 (17) |
C5 | 0.045 (2) | 0.074 (3) | 0.052 (2) | 0.0050 (18) | 0.0073 (16) | 0.0135 (18) |
C6 | 0.064 (3) | 0.073 (3) | 0.080 (3) | 0.016 (2) | 0.008 (2) | 0.005 (2) |
Geometric parameters (Å, º) top
Mg1—O1 | 2.033 (2) | C1—C2 | 1.523 (4) |
Mg1—O2i | 2.111 (2) | C2—H2A | 0.970 |
Mg1—O4 | 2.080 (3) | C2—H2B | 0.970 |
O1—C1 | 1.246 (4) | C3—C4 | 1.384 (5) |
O2—C1 | 1.259 (4) | C3—C5 | 1.373 (6) |
Mg1—O1ii | 2.033 (2) | C4—C5v | 1.387 (5) |
Mg1—O2iii | 2.111 (2) | C4—H4 | 0.930 |
Mg1—O4ii | 2.080 (3) | C5—C4v | 1.387 (5) |
O2—Mg1iv | 2.111 (2) | C5—H5 | 0.930 |
O3—C2 | 1.415 (4) | C6—H6A | 0.960 |
O3—C3 | 1.389 (4) | C6—H6B | 0.960 |
O4—C6 | 1.415 (5) | C6—H6C | 0.960 |
O4—H7 | 0.84 (3) | | |
| | | |
O1ii—Mg1—O1 | 180 | O4—C6—H6B | 109.5 |
O1—Mg1—O4 | 88.22 (10) | O4—C6—H6C | 109.5 |
O1ii—Mg1—O4 | 91.78 (10) | C1—O1—Mg1 | 135.5 (2) |
O1ii—Mg1—O2i | 93.03 (10) | C1—O2—Mg1iv | 142.4 (2) |
O1—Mg1—O2i | 86.97 (10) | C1—C2—H2A | 109.9 |
O2i—Mg1—O2iii | 180 | C1—C2—H2B | 109.9 |
O4—Mg1—O2i | 90.92 (11) | C3—O3—C2 | 118.2 (3) |
O4ii—Mg1—O2i | 89.08 (11) | C3—C4—C5v | 119.2 (4) |
O4—Mg1—O4ii | 180 | C3—C4—H4 | 120.4 |
Mg1—O4—H7 | 105 (3) | C3—C5—C4v | 121.1 (4) |
O1ii—Mg1—O2iii | 86.97 (10) | C3—C5—H5 | 119.4 |
O1—Mg1—O2iii | 93.03 (10) | C4—C3—O3 | 124.3 (3) |
O1ii—Mg1—O4ii | 88.22 (10) | C4v—C5—H5 | 119.4 |
O1—Mg1—O4ii | 91.78 (10) | C5—C3—O3 | 116.0 (3) |
O1—C1—O2 | 124.9 (3) | C5—C3—C4 | 119.7 (3) |
O1—C1—C2 | 117.8 (3) | C5v—C4—H4 | 120.4 |
O2—C1—C2 | 117.2 (3) | C6—O4—Mg1 | 127.9 (3) |
O3—C2—C1 | 108.9 (3) | C6—O4—H7 | 112 (3) |
O3—C2—H2B | 109.9 | H2B—C2—H2A | 108.3 |
O3—C2—H2A | 109.9 | H6A—C6—H6B | 109.5 |
O4—Mg1—O2iii | 89.08 (11) | H6A—C6—H6C | 109.5 |
O4ii—Mg1—O2iii | 90.92 (11) | H6B—C6—H6C | 109.5 |
O4—C6—H6A | 109.5 | | |
| | | |
Mg1—O1—C1—O2 | 15.0 (6) | O2iii—Mg1—O4—C6 | 68.7 (3) |
Mg1—O1—C1—C2 | −166.2 (2) | O3—C3—C5—C4v | −179.7 (4) |
Mg1iv—O2—C1—O1 | −151.1 (3) | O3—C3—C4—C5v | 179.8 (4) |
Mg1iv—O2—C1—C2 | 30.1 (5) | O4—Mg1—O1—C1 | −29.9 (3) |
O1ii—Mg1—O4—C6 | −18.2 (3) | O4ii—Mg1—O1—C1 | 150.1 (3) |
O1—Mg1—O4—C6 | 161.8 (3) | C2—O3—C3—C4 | −11.5 (5) |
O1—C1—C2—O3 | 16.9 (5) | C2—O3—C3—C5 | 169.3 (3) |
O2i—Mg1—O1—C1 | −120.9 (3) | C3—O3—C2—C1 | −167.9 (3) |
O2iii—Mg1—O1—C1 | 59.1 (3) | C4—C3—C5—C4v | 1.0 (7) |
O2i—Mg1—O4—C6 | −111.3 (3) | C5—C3—C4—C5v | −1.0 (7) |
O2—C1—C2—O3 | −164.2 (3) | | |
Symmetry codes: (i) −x+1, y+1/2, −z+1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1/2, z−1/2; (iv) −x+1, y−1/2, −z+1/2; (v) −x, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O4—H7···O2 | 0.84 (3) | 2.02 (2) | 2.798 (3) | 153 (4) |
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