Download citation
Download citation
link to html
The title compound, [Mg(SO4)(CH4O)3], consists of an infinite array of magnesium ions each coordinated by three methanol mol­ecules and three O atoms belonging to different sulfate counter-ions. The octa­hedral units extend in different directions owing to the bridging association of the sulfate anions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806041201/hg2099sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806041201/hg2099Isup2.hkl
Contains datablock I

CCDC reference: 627782

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](O-C)= 0.003 Å
  • R factor = 0.043
  • wR factor = 0.108
  • Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997b); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997b); molecular graphics: X-SEED (Atwood & Barbour, 2003; Barbour, 2001); software used to prepare material for publication: X-SEED.

(I) top
Crystal data top
[Mg(CH4O)3(SO4)]F(000) = 456
Mr = 216.50Dx = 1.614 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2044 reflections
a = 7.9974 (12) Åθ = 2.7–28.2°
b = 9.3928 (15) ŵ = 0.43 mm1
c = 12.4050 (19) ÅT = 173 K
β = 107.047 (2)°Cubes, colourless
V = 890.9 (2) Å30.30 × 0.20 × 0.15 mm
Z = 4
Data collection top
Bruker APEX CCD area-detector
diffractometer
2064 independent reflections
Radiation source: fine-focus sealed tube1830 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
ω scansθmax = 28.3°, θmin = 2.7°
Absorption correction: multi-scan
(SADABS; Blessing, 1995; Sheldrick, 1997a)
h = 105
Tmin = 0.881, Tmax = 0.938k = 1210
5440 measured reflectionsl = 1615
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)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.108H atoms treated by a mixture of independent and constrained refinement
S = 0.99 w = 1/[σ2(Fo2) + (0.0545P)2 + 1.5531P]
where P = (Fo2 + 2Fc2)/3
2064 reflections(Δ/σ)max < 0.001
121 parametersΔρmax = 0.68 e Å3
6 restraintsΔρmin = 0.36 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
S10.95009 (7)0.14289 (6)0.36769 (4)0.00856 (16)
Mg10.98935 (10)0.20305 (8)0.35988 (6)0.00923 (19)
O10.7630 (2)0.11876 (17)0.35694 (13)0.0120 (3)
C10.6314 (3)0.1814 (3)0.1746 (2)0.0219 (5)
H1A0.50850.15380.15970.033*
H1B0.68540.12360.12810.033*
H1C0.63830.28220.15610.033*
O20.9685 (2)0.25887 (17)0.29220 (13)0.0115 (3)
C21.3930 (3)0.1743 (3)0.3965 (2)0.0192 (5)
H2A1.50700.19430.45080.029*
H2B1.38370.22490.32580.029*
H2C1.38140.07170.38190.029*
O31.0452 (2)0.18037 (17)0.48457 (13)0.0114 (3)
C30.7827 (3)0.4674 (3)0.4012 (2)0.0175 (5)
H3A0.78020.57150.39660.026*
H3B0.79720.43810.47930.026*
H3C0.67270.42880.35230.026*
O41.0267 (2)0.01109 (16)0.33541 (13)0.0103 (3)
O50.7216 (2)0.15889 (19)0.29102 (14)0.0140 (4)
H50.709 (4)0.067 (4)0.307 (3)0.021 (8)*
O60.9258 (2)0.41426 (18)0.36563 (14)0.0143 (4)
H60.933 (4)0.462 (3)0.316 (3)0.020 (8)*
O71.2569 (2)0.22122 (18)0.44161 (14)0.0131 (3)
H71.275 (4)0.186 (3)0.503 (3)0.023 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S10.0126 (3)0.0086 (3)0.0057 (3)0.00008 (19)0.00448 (19)0.00005 (18)
Mg10.0127 (4)0.0094 (4)0.0066 (4)0.0003 (3)0.0045 (3)0.0004 (3)
O10.0136 (8)0.0128 (8)0.0110 (8)0.0006 (6)0.0059 (6)0.0007 (6)
C10.0197 (11)0.0297 (12)0.0150 (11)0.0010 (9)0.0029 (9)0.0046 (9)
O20.0179 (8)0.0098 (8)0.0089 (8)0.0011 (6)0.0070 (6)0.0015 (6)
C20.0146 (11)0.0307 (14)0.0141 (11)0.0035 (10)0.0070 (9)0.0001 (10)
O30.0162 (8)0.0141 (8)0.0043 (7)0.0014 (6)0.0037 (6)0.0005 (6)
C30.0227 (13)0.0148 (12)0.0201 (12)0.0049 (9)0.0141 (10)0.0006 (9)
O40.0155 (8)0.0083 (7)0.0091 (7)0.0009 (6)0.0066 (6)0.0004 (6)
O50.0153 (8)0.0142 (8)0.0118 (8)0.0015 (6)0.0028 (6)0.0026 (6)
O60.0225 (9)0.0119 (8)0.0121 (8)0.0040 (7)0.0110 (7)0.0029 (6)
O70.0149 (8)0.0173 (8)0.0089 (8)0.0007 (7)0.0063 (6)0.0002 (6)
Geometric parameters (Å, º) top
S1—O31.4689 (16)C1—H1C0.9800
S1—O21.4718 (16)C2—O71.432 (3)
S1—O11.4803 (17)C2—H2A0.9800
S1—O41.4875 (16)C2—H2B0.9800
Mg1—O3i2.0390 (17)C2—H2C0.9800
Mg1—O2ii2.0430 (17)C3—O61.432 (3)
Mg1—O62.0543 (19)C3—H3A0.9800
Mg1—O42.0689 (17)C3—H3B0.9800
Mg1—O72.0887 (18)C3—H3C0.9800
Mg1—O52.1009 (18)O5—H50.89 (3)
C1—O51.428 (3)O6—H60.77 (3)
C1—H1A0.9800O7—H70.80 (3)
C1—H1B0.9800
O3—S1—O2109.35 (9)H1B—C1—H1C109.5
O3—S1—O1110.04 (9)S1—O2—Mg1iii142.32 (10)
O2—S1—O1110.05 (9)O7—C2—H2A109.5
O3—S1—O4109.29 (9)O7—C2—H2B109.5
O2—S1—O4108.60 (9)H2A—C2—H2B109.5
O1—S1—O4109.50 (9)O7—C2—H2C109.5
O3i—Mg1—O2ii175.57 (8)H2A—C2—H2C109.5
O3i—Mg1—O687.97 (7)H2B—C2—H2C109.5
O2ii—Mg1—O688.43 (7)S1—O3—Mg1i141.68 (11)
O3i—Mg1—O495.90 (7)O6—C3—H3A109.5
O2ii—Mg1—O487.97 (7)O6—C3—H3B109.5
O6—Mg1—O4172.65 (8)H3A—C3—H3B109.5
O3i—Mg1—O787.29 (7)O6—C3—H3C109.5
O2ii—Mg1—O790.63 (7)H3A—C3—H3C109.5
O6—Mg1—O797.64 (8)H3B—C3—H3C109.5
O4—Mg1—O788.80 (7)S1—O4—Mg1132.92 (10)
O3i—Mg1—O587.68 (7)C1—O5—Mg1122.32 (15)
O2ii—Mg1—O594.80 (7)C1—O5—H5108 (2)
O6—Mg1—O588.38 (7)Mg1—O5—H5105.3 (19)
O4—Mg1—O585.54 (7)C3—O6—Mg1125.13 (14)
O7—Mg1—O5172.01 (8)C3—O6—H6107 (2)
O5—C1—H1A109.5Mg1—O6—H6117 (2)
O5—C1—H1B109.5C2—O7—Mg1124.96 (15)
H1A—C1—H1B109.5C2—O7—H7107 (2)
O5—C1—H1C109.5Mg1—O7—H7108 (2)
H1A—C1—H1C109.5
O3—S1—O2—Mg1iii138.12 (16)O3i—Mg1—O5—C1167.83 (18)
O1—S1—O2—Mg1iii100.90 (17)O2ii—Mg1—O5—C18.49 (19)
O4—S1—O2—Mg1iii18.9 (2)O6—Mg1—O5—C179.80 (19)
O2—S1—O3—Mg1i124.50 (16)O4—Mg1—O5—C196.07 (18)
O1—S1—O3—Mg1i3.5 (2)O3i—Mg1—O6—C345.05 (18)
O4—S1—O3—Mg1i116.76 (16)O2ii—Mg1—O6—C3137.53 (18)
O3—S1—O4—Mg183.23 (14)O7—Mg1—O6—C3132.05 (18)
O2—S1—O4—Mg1157.56 (12)O5—Mg1—O6—C342.68 (18)
O1—S1—O4—Mg137.37 (15)O3i—Mg1—O7—C2148.03 (18)
O3i—Mg1—O4—S135.57 (14)O2ii—Mg1—O7—C235.89 (19)
O2ii—Mg1—O4—S1146.61 (13)O6—Mg1—O7—C2124.38 (18)
O7—Mg1—O4—S1122.72 (14)O4—Mg1—O7—C252.07 (18)
O5—Mg1—O4—S151.63 (14)
Symmetry codes: (i) x+2, y, z+1; (ii) x+2, y+1/2, z+1/2; (iii) x+2, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5···O10.89 (3)1.86 (4)2.724 (2)161 (3)
O6—H6···O4ii0.77 (3)2.01 (4)2.722 (2)152 (3)
O7—H7···O1i0.80 (3)1.95 (3)2.726 (2)161 (3)
Symmetry codes: (i) x+2, y, z+1; (ii) x+2, y+1/2, z+1/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds