Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600576716000881/po5056sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716000881/po5056mnco_2K_magneticsup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716000881/po5056mnco_9K_magneticsup3.hkl | |
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600576716000881/po5056sup4.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716000881/po5056mnco17ksup5.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716000881/po5056MnWO4_10_6Ksup6.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716000881/po5056MnWO4_magnetic_10_6K_12Tsup7.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600576716000881/po5056MnWO4_magnetic_10_6K_12T_constrainedsup8.hkl |
CCDC references: 1458113; 1458114
Co0.1Mn0.9O4W | β = 90.912° |
Mr = 303.7 | V = 275.13 Å3 |
Monoclinic, Xc.1(α0γ)ss | Z = 2 |
q = -0.222000a* + 0.472000c* | F(000) = 525 |
a = 4.8068 Å | Dx = 3.787 Mg m−3 |
b = 11.488 Å | Neutrons radiation, λ = 1.2832 Å |
c = 4.983 Å | T = 2 K |
649 measured reflections | θmax = 54.1°, θmin = 5.0° |
367 independent reflections | h = −5→5 |
300 reflections with I > 3σ(I) | k = −13→13 |
Rint = 0.028 | l = −2→1 |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.054 | 8 constraints |
wR(F2) = 0.063 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 2.98 | (Δ/σ)max = 0.038 |
367 reflections | Absolute structure: 121 of Friedel pairs used in the refinement |
4 parameters |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mn1 | 0.5 | 0.3426 | 0.25 | 0* | 0.906 |
Co1 | 0.5 | 0.3426 | 0.25 | 0* | 0.094 |
W1 | 0 | 0.0909 | 0.25 | 0* | |
O1_1 | 0.2111 | 0.05105 | 0.941 | 0* | |
O1_2 | −0.2111 | −0.05105 | −0.941 | 0* | |
O2_1 | 0.2512 | 0.1874 | 0.393 | 0* | |
O2_2 | −0.2512 | −0.1874 | −0.393 | 0* |
Co0.1Mn0.9O4W | β = 90.912° |
Mr = 303.7 | V = 275.13 Å3 |
Monoclinic, Xc.1(α0γ)ss | Z = 2 |
q = -0.222000a* + 0.472000c* | F(000) = 525 |
a = 4.8068 Å | Dx = 3.787 Mg m−3 |
b = 11.488 Å | Neutrons radiation, λ = 1.2832 Å |
c = 4.983 Å | T = 9 K |
641 measured reflections | θmax = 55.0°, θmin = 5.0° |
362 independent reflections | h = −5→5 |
280 reflections with I > 3σ(I) | k = −13→13 |
Rint = 0.033 | l = −2→1 |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.061 | 8 constraints |
wR(F2) = 0.063 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 2.79 | (Δ/σ)max = 0.045 |
362 reflections | Absolute structure: 116 of Friedel pairs used in the refinement |
4 parameters |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mn1 | 0.5 | 0.34233 | 0.25 | 0* | 0.906 |
Co1 | 0.5 | 0.34233 | 0.25 | 0* | 0.094 |
W1 | 0 | 0.0901 | 0.25 | 0* | |
O1_1 | 0.21142 | 0.05145 | 0.941 | 0* | |
O1_2 | −0.21142 | −0.05145 | −0.941 | 0* | |
O2_1 | 0.2515 | 0.187535 | 0.3941 | 0* | |
O2_2 | −0.2515 | −0.187535 | −0.3941 | 0* |