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The structure of [Mg(H2O)6]SO4 was redetermined at 120 K, confirming the hydrogen-bond pattern found at room temperature [Zalkin et al. (1964). Acta Cryst. 17, 235-240] but showing the librational corrections of bond lengths to be unrealistic.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100006442/qa0292sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100006442/qa0292Isup2.hkl
Contains datablock I

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SMART'; data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXTL (Bruker, 1997); program(s) used to refine structure: SHELXTL; software used to prepare material for publication: SHELXTL.

magnesium sulfate hexahydrate top
Crystal data top
[Mg(H2O)6]SO4F(000) = 960
Mr = 228.47Dx = 1.765 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 9.975 (2) ÅCell parameters from 552 reflections
b = 7.186 (2) Åθ = 11.9–25.7°
c = 24.267 (6) ŵ = 0.48 mm1
β = 98.78 (1)°T = 120 K
V = 1719.1 (7) Å3Block, colourless
Z = 80.75 × 0.40 × 0.35 mm
Data collection top
SMART 1K CCD area-detector
diffractometer
1689 independent reflections
Radiation source: fine-focus sealed tube1604 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
Detector resolution: 8 pixels mm-1θmax = 26.9°, θmin = 1.7°
ω scansh = 1212
Absorption correction: multi-scan
(SADABS; Sheldrick, 1998)
k = 88
Tmin = 0.679, Tmax = 0.837l = 2929
6251 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)] = 0.029Hydrogen site location: difference Fourier map
wR(F2) = 0.078All H-atom parameters refined
S = 1.19 w = 1/[σ2(Fo2) + (0.0341P)2 + 3.381P]
where P = (Fo2 + 2Fc2)/3
1689 reflections(Δ/σ)max = 0.001
159 parametersΔρmax = 0.33 e Å3
0 restraintsΔρmin = 0.38 e Å3
Special details top

Experimental. The data collection nominally covered full sphere of reciprocal space, by a combination of 4 sets of ω scans; each set at different φ and angle and each scan (10 sec exposure) covering 0.3° in ω. Crystal to detector distance 4.51 cm.

Geometry. All e.s.d.'s are estimated using the full covariance matrix.

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mg10.50000.50000.00000.0127 (2)
Mg21.00000.93896 (12)0.25000.0116 (2)
S0.86905 (4)0.44642 (6)0.12308 (2)0.01197 (14)
O10.77516 (13)0.59334 (18)0.13601 (5)0.0151 (3)
O20.98840 (14)0.44126 (19)0.16642 (6)0.0197 (3)
O30.91037 (14)0.48866 (19)0.06833 (6)0.0161 (3)
O40.79963 (13)0.26483 (18)0.11916 (6)0.0154 (3)
O50.58737 (15)0.7159 (2)0.04683 (6)0.0175 (3)
H10.643 (3)0.694 (4)0.0748 (12)0.028 (7)*
H20.549 (3)0.802 (4)0.0558 (11)0.024 (7)*
O60.53553 (16)0.3247 (2)0.06722 (7)0.0232 (3)
H30.501 (3)0.227 (5)0.0681 (12)0.038 (8)*
H40.611 (3)0.309 (4)0.0868 (11)0.026 (7)*
O70.31152 (15)0.5521 (2)0.02144 (7)0.0213 (3)
H50.302 (3)0.623 (4)0.0456 (13)0.030 (7)*
H60.243 (4)0.532 (5)0.0008 (17)0.055 (10)*
O80.88639 (14)1.1442 (2)0.28192 (6)0.0146 (3)
H70.841 (3)1.106 (4)0.3027 (11)0.014 (6)*
H80.924 (3)1.239 (4)0.2957 (12)0.036 (8)*
O90.88403 (16)0.7415 (2)0.28058 (6)0.0171 (3)
H90.914 (3)0.650 (5)0.2958 (12)0.034 (8)*
H100.810 (3)0.720 (4)0.2715 (12)0.031 (8)*
O100.85847 (15)0.9405 (2)0.17928 (6)0.0169 (3)
H110.838 (3)0.845 (4)0.1627 (12)0.030 (7)*
H120.840 (3)1.033 (4)0.1592 (11)0.022 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.0118 (4)0.0122 (4)0.0135 (4)0.0001 (3)0.0001 (3)0.0007 (3)
Mg20.0113 (4)0.0115 (4)0.0116 (4)0.0000.0004 (3)0.000
S0.0123 (2)0.0101 (2)0.0126 (2)0.00030 (16)0.00082 (17)0.00036 (16)
O10.0160 (7)0.0134 (7)0.0158 (7)0.0027 (5)0.0017 (5)0.0007 (5)
O20.0196 (7)0.0144 (7)0.0218 (8)0.0013 (5)0.0076 (6)0.0014 (6)
O30.0175 (7)0.0145 (7)0.0169 (7)0.0002 (5)0.0045 (5)0.0003 (5)
O40.0171 (7)0.0114 (7)0.0169 (7)0.0015 (5)0.0003 (5)0.0010 (5)
O50.0152 (7)0.0162 (7)0.0193 (8)0.0029 (6)0.0030 (6)0.0046 (6)
O60.0188 (8)0.0214 (8)0.0258 (8)0.0080 (6)0.0079 (6)0.0100 (6)
O70.0143 (7)0.0275 (8)0.0213 (8)0.0016 (6)0.0005 (6)0.0110 (7)
O80.0146 (7)0.0135 (7)0.0158 (7)0.0018 (5)0.0031 (6)0.0021 (6)
O90.0137 (7)0.0158 (7)0.0209 (7)0.0011 (6)0.0003 (6)0.0054 (6)
O100.0219 (7)0.0126 (7)0.0141 (7)0.0008 (6)0.0043 (6)0.0009 (6)
Geometric parameters (Å, º) top
Mg1—O52.0385 (15)S—O11.4764 (14)
Mg1—O5i2.0385 (15)S—O31.4814 (14)
Mg1—O62.0485 (15)O5—H10.82 (3)
Mg1—O6i2.0485 (15)O5—H20.78 (3)
Mg1—O7i2.0601 (15)O6—H30.78 (3)
Mg1—O72.0601 (15)O6—H40.83 (3)
Mg2—O9ii2.0409 (16)O7—H50.79 (3)
Mg2—O92.0409 (16)O7—H60.80 (4)
Mg2—O10ii2.0491 (14)O8—H70.77 (3)
Mg2—O102.0491 (14)O8—H80.82 (3)
Mg2—O82.0804 (16)O9—H90.79 (3)
Mg2—O8ii2.0804 (16)O9—H100.75 (3)
S—O21.4638 (14)O10—H110.80 (3)
S—O41.4735 (14)O10—H120.83 (3)
O5—Mg1—O5i180.00 (7)O10ii—Mg2—O8ii87.89 (6)
O5—Mg1—O690.96 (7)O10—Mg2—O8ii91.67 (6)
O5i—Mg1—O689.04 (7)O8—Mg2—O8ii89.69 (9)
O5—Mg1—O6i89.04 (7)O2—S—O4110.28 (8)
O5i—Mg1—O6i90.96 (7)O2—S—O1109.76 (8)
O6—Mg1—O6i180.00 (9)O4—S—O1109.87 (8)
O5—Mg1—O7i87.13 (6)O2—S—O3110.03 (9)
O5i—Mg1—O7i92.87 (6)O4—S—O3108.42 (8)
O6—Mg1—O7i92.05 (7)O1—S—O3108.45 (8)
O6i—Mg1—O7i87.95 (7)Mg1—O5—H1119 (2)
O5—Mg1—O792.87 (6)Mg1—O5—H2125 (2)
O5i—Mg1—O787.13 (6)H1—O5—H2103 (3)
O6—Mg1—O787.95 (7)Mg1—O6—H3123 (2)
O6i—Mg1—O792.05 (7)Mg1—O6—H4124.4 (19)
O7i—Mg1—O7180.00 (8)H3—O6—H4103 (3)
O9ii—Mg2—O991.88 (9)Mg1—O7—H5121 (2)
O9ii—Mg2—O10ii87.25 (7)Mg1—O7—H6123 (3)
O9—Mg2—O10ii93.18 (7)H5—O7—H6113 (3)
O9ii—Mg2—O1093.18 (7)Mg2—O8—H7113.3 (18)
O9—Mg2—O1087.25 (7)Mg2—O8—H8120 (2)
O10ii—Mg2—O10179.38 (10)H7—O8—H8108 (3)
O9ii—Mg2—O8178.49 (7)Mg2—O9—H9124 (2)
O9—Mg2—O889.22 (6)Mg2—O9—H10128 (2)
O10ii—Mg2—O891.67 (6)H9—O9—H10104 (3)
O10—Mg2—O887.89 (6)Mg2—O10—H11120 (2)
O9ii—Mg2—O8ii89.22 (6)Mg2—O10—H12124.0 (18)
O9—Mg2—O8ii178.49 (7)H11—O10—H12112 (3)
Symmetry codes: (i) x+1, y+1, z; (ii) x+2, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H1···O10.82 (3)1.97 (3)2.780 (2)169 (3)
O5—H2···O3iii0.78 (3)1.98 (3)2.741 (2)165 (3)
O6—H3···O3iv0.78 (3)1.94 (4)2.720 (2)178 (3)
O6—H4···O40.83 (3)1.95 (3)2.775 (2)169 (3)
O7—H5···O4iii0.79 (3)2.06 (3)2.839 (2)168 (3)
O7—H6···O3i0.80 (4)2.09 (4)2.874 (2)165 (4)
O8—H7···O1v0.77 (3)2.02 (3)2.771 (2)162 (3)
O8—H8···O2vi0.82 (3)1.86 (3)2.685 (2)174 (3)
O9—H9···O2ii0.79 (3)1.94 (3)2.725 (2)172 (3)
O9—H10···O8vii0.75 (3)2.24 (3)2.969 (2)162 (3)
O10—H11···O10.80 (3)1.99 (3)2.784 (2)168 (3)
O10—H12···O4viii0.83 (3)1.94 (3)2.765 (2)174 (3)
Symmetry codes: (i) x+1, y+1, z; (ii) x+2, y, z+1/2; (iii) x1/2, y+1/2, z; (iv) x1/2, y1/2, z; (v) x+3/2, y+1/2, z+1/2; (vi) x+2, y+1, z+1/2; (vii) x+3/2, y1/2, z+1/2; (viii) x, y+1, z.
 

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