Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S205322962000594X/fn3333sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S205322962000594X/fn3333Isup2.hkl |
CCDC reference: 2000059
Data collection: CrysAlis PRO (Rigaku OD, 2015); cell refinement: CrysAlis PRO (Rigaku OD, 2015); data reduction: CrysAlis PRO (Rigaku OD, 2015); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015b).
MgCoGa2 | F(000) = 404 |
Mr = 222.68 | Dx = 6.061 Mg m−3 Dm = 6.08 (2) Mg m−3 Dm measured by volumetric |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 5.1505 (2) Å | Cell parameters from 594 reflections |
b = 7.2571 (2) Å | θ = 4.2–28.5° |
c = 8.0264 (3) Å | µ = 28.48 mm−1 |
β = 125.571 (3)° | T = 293 K |
V = 244.03 (2) Å3 | Prism, metallic dark grey |
Z = 4 | 0.06 × 0.04 × 0.03 mm |
Agilent SuperNova Dual Source diffractometer with an Atlas detector | 594 independent reflections |
Radiation source: fine-focus sealed tube | 524 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.035 |
ω scans | θmax = 28.5°, θmin = 4.2° |
Absorption correction: empirical (using intensity measurements) ABSPACK in CrysAlis PRO (Rigaku OD, 2015) | h = −6→6 |
Tmin = 0.284, Tmax = 0.409 | k = −9→9 |
3025 measured reflections | l = −10→10 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.021 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.042 | w = 1/[σ2(Fo2) + (0.0169P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max = 0.001 |
594 reflections | Δρmax = 1.05 e Å−3 |
37 parameters | Δρmin = −0.89 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Mg | 0.1827 (3) | 0.04414 (19) | 0.2985 (2) | 0.0049 (3) | |
Co | 0.28699 (13) | 0.39736 (8) | 0.19208 (8) | 0.00378 (14) | |
Ga1 | 0.21859 (10) | 0.72437 (6) | 0.08003 (7) | 0.00448 (13) | |
Ga2 | 0.38498 (11) | 0.14078 (6) | 0.03372 (7) | 0.00476 (13) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mg | 0.0046 (7) | 0.0055 (7) | 0.0039 (7) | 0.0008 (6) | 0.0021 (6) | 0.0007 (6) |
Co | 0.0033 (3) | 0.0038 (3) | 0.0029 (3) | −0.0004 (2) | 0.0011 (2) | −0.0005 (2) |
Ga1 | 0.0035 (2) | 0.0042 (2) | 0.0036 (2) | −0.00024 (18) | 0.00081 (19) | −0.00008 (18) |
Ga2 | 0.0054 (2) | 0.0049 (3) | 0.0033 (2) | 0.00067 (18) | 0.0021 (2) | −0.00014 (18) |
Mg—Coi | 2.6843 (14) | Co—Mgx | 2.9112 (14) |
Mg—Ga2ii | 2.7550 (14) | Ga1—Covi | 2.3905 (7) |
Mg—Co | 2.8500 (14) | Ga1—Coviii | 2.4469 (7) |
Mg—Coiii | 2.8915 (14) | Ga1—Ga2viii | 2.6046 (7) |
Mg—Ga2iv | 2.8963 (15) | Ga1—Ga2xi | 2.8511 (6) |
Mg—Ga1ii | 2.9072 (14) | Ga1—Ga2vi | 2.8554 (6) |
Mg—Coii | 2.9111 (14) | Ga1—Mgx | 2.9072 (14) |
Mg—Ga2 | 2.9445 (13) | Ga1—Mgviii | 2.9449 (14) |
Mg—Ga1iii | 2.9450 (14) | Ga1—Mgxii | 2.9784 (14) |
Mg—Ga1v | 2.9785 (14) | Ga1—Mgvi | 3.0030 (14) |
Mg—Ga1vi | 3.0031 (14) | Ga1—Mgix | 3.0459 (13) |
Mg—Mgvii | 3.043 (3) | Ga2—Cox | 2.4981 (7) |
Co—Ga1vi | 2.3905 (7) | Ga2—Coiii | 2.5481 (7) |
Co—Ga1iii | 2.4469 (7) | Ga2—Ga2xiii | 2.5726 (8) |
Co—Ga2 | 2.4665 (7) | Ga2—Ga1iii | 2.6046 (7) |
Co—Ga1 | 2.4892 (7) | Ga2—Mgx | 2.7550 (14) |
Co—Ga2ii | 2.4981 (7) | Ga2—Ga1xi | 2.8511 (6) |
Co—Ga2viii | 2.5481 (7) | Ga2—Ga1vi | 2.8554 (6) |
Co—Mgix | 2.6843 (14) | Ga2—Mgiv | 2.8963 (15) |
Co—Mgviii | 2.8915 (14) | ||
Coi—Mg—Ga2ii | 107.33 (5) | Ga2ii—Co—Mgx | 177.83 (4) |
Coi—Mg—Co | 134.06 (5) | Ga2viii—Co—Mgx | 116.57 (3) |
Ga2ii—Mg—Co | 52.90 (3) | Mgix—Co—Mgx | 111.86 (3) |
Coi—Mg—Coiii | 134.92 (5) | Mg—Co—Mgx | 120.56 (4) |
Ga2ii—Mg—Coiii | 108.23 (5) | Mgviii—Co—Mgx | 63.25 (5) |
Co—Mg—Coiii | 89.96 (4) | Covi—Ga1—Coviii | 168.36 (3) |
Coi—Mg—Ga2iv | 53.02 (3) | Covi—Ga1—Co | 80.08 (2) |
Ga2ii—Mg—Ga2iv | 142.40 (5) | Coviii—Ga1—Co | 110.61 (2) |
Co—Mg—Ga2iv | 113.97 (5) | Covi—Ga1—Ga2viii | 133.20 (2) |
Coiii—Mg—Ga2iv | 106.60 (4) | Coviii—Ga1—Ga2viii | 58.355 (18) |
Coi—Mg—Ga1ii | 50.43 (3) | Co—Ga1—Ga2viii | 59.982 (19) |
Ga2ii—Mg—Ga1ii | 101.30 (4) | Covi—Ga1—Ga2xi | 115.89 (2) |
Co—Mg—Ga1ii | 153.89 (6) | Coviii—Ga1—Ga2xi | 55.636 (17) |
Coiii—Mg—Ga1ii | 95.78 (4) | Co—Ga1—Ga2xi | 117.76 (2) |
Ga2iv—Mg—Ga1ii | 88.78 (4) | Ga2viii—Ga1—Ga2xi | 104.45 (2) |
Coi—Mg—Coii | 68.14 (3) | Covi—Ga1—Ga2vi | 55.235 (18) |
Ga2ii—Mg—Coii | 51.52 (3) | Coviii—Ga1—Ga2vi | 121.95 (2) |
Co—Mg—Coii | 104.24 (4) | Co—Ga1—Ga2vi | 109.95 (2) |
Coiii—Mg—Coii | 116.75 (5) | Ga2viii—Ga1—Ga2vi | 114.47 (2) |
Ga2iv—Mg—Coii | 121.12 (4) | Ga2xi—Ga1—Ga2vi | 128.99 (2) |
Ga1ii—Mg—Coii | 50.66 (3) | Covi—Ga1—Mgx | 59.95 (3) |
Coi—Mg—Ga2 | 144.88 (6) | Coviii—Ga1—Mgx | 119.53 (3) |
Ga2ii—Mg—Ga2 | 98.36 (4) | Co—Ga1—Mgx | 64.75 (3) |
Co—Mg—Ga2 | 50.35 (3) | Ga2viii—Ga1—Mgx | 114.87 (3) |
Coiii—Mg—Ga2 | 51.77 (3) | Ga2xi—Ga1—Mgx | 73.43 (3) |
Ga2iv—Mg—Ga2 | 92.15 (4) | Ga2vi—Ga1—Mgx | 114.58 (3) |
Ga1ii—Mg—Ga2 | 146.25 (5) | Covi—Ga1—Mgviii | 120.85 (3) |
Coii—Mg—Ga2 | 146.00 (5) | Coviii—Ga1—Mgviii | 63.02 (3) |
Coi—Mg—Ga1iii | 162.59 (6) | Co—Ga1—Mgviii | 63.65 (3) |
Ga2ii—Mg—Ga1iii | 59.92 (3) | Ga2viii—Ga1—Mgviii | 63.74 (3) |
Co—Mg—Ga1iii | 49.92 (3) | Ga2xi—Ga1—Mgviii | 56.73 (3) |
Coiii—Mg—Ga1iii | 50.48 (3) | Ga2vi—Ga1—Mgviii | 173.54 (3) |
Ga2iv—Mg—Ga1iii | 144.34 (5) | Mgx—Ga1—Mgviii | 62.65 (5) |
Ga1ii—Mg—Ga1iii | 117.35 (5) | Covi—Ga1—Mgxii | 114.71 (3) |
Coii—Mg—Ga1iii | 94.54 (4) | Coviii—Ga1—Mgxii | 63.53 (3) |
Ga2—Mg—Ga1iii | 52.49 (3) | Co—Ga1—Mgxii | 125.05 (3) |
Coi—Mg—Ga1v | 94.19 (4) | Ga2viii—Ga1—Mgxii | 75.81 (3) |
Ga2ii—Mg—Ga1v | 157.20 (5) | Ga2xi—Ga1—Mgxii | 102.85 (3) |
Co—Mg—Ga1v | 115.93 (4) | Ga2vi—Ga1—Mgxii | 59.49 (3) |
Coiii—Mg—Ga1v | 49.24 (2) | Mgx—Ga1—Mgxii | 169.16 (5) |
Ga2iv—Mg—Ga1v | 58.14 (3) | Mgviii—Ga1—Mgxii | 124.25 (3) |
Ga1ii—Mg—Ga1v | 86.43 (4) | Covi—Ga1—Mgvi | 62.59 (3) |
Coii—Mg—Ga1v | 135.81 (5) | Coviii—Ga1—Mgvi | 105.89 (3) |
Ga2—Mg—Ga1v | 65.89 (3) | Co—Ga1—Mgvi | 140.20 (4) |
Ga1iii—Mg—Ga1v | 97.43 (4) | Ga2viii—Ga1—Mgvi | 159.41 (3) |
Coi—Mg—Ga1vi | 98.59 (4) | Ga2xi—Ga1—Mgvi | 71.56 (3) |
Ga2ii—Mg—Ga1vi | 89.56 (4) | Ga2vi—Ga1—Mgvi | 60.28 (3) |
Co—Mg—Ga1vi | 48.12 (3) | Mgx—Ga1—Mgvi | 83.88 (2) |
Coiii—Mg—Ga1vi | 108.44 (4) | Mgviii—Ga1—Mgvi | 123.73 (5) |
Ga2iv—Mg—Ga1vi | 66.16 (3) | Mgxii—Ga1—Mgvi | 85.28 (4) |
Ga1ii—Mg—Ga1vi | 148.93 (5) | Covi—Ga1—Mgix | 63.41 (3) |
Coii—Mg—Ga1vi | 126.89 (5) | Coviii—Ga1—Mgix | 125.86 (3) |
Ga2—Mg—Ga1vi | 57.37 (3) | Co—Ga1—Mgix | 56.96 (3) |
Ga1iii—Mg—Ga1vi | 93.35 (4) | Ga2viii—Ga1—Mgix | 74.16 (3) |
Ga1v—Mg—Ga1vi | 94.72 (4) | Ga2xi—Ga1—Mgix | 174.61 (3) |
Coi—Mg—Mgvii | 108.35 (6) | Ga2vi—Ga1—Mgix | 55.55 (3) |
Ga2ii—Mg—Mgvii | 72.66 (5) | Mgx—Ga1—Mgix | 102.29 (3) |
Co—Mg—Mgvii | 103.58 (6) | Mgviii—Ga1—Mgix | 118.56 (5) |
Coiii—Mg—Mgvii | 58.69 (4) | Mgxii—Ga1—Mgix | 81.95 (2) |
Ga2iv—Mg—Mgvii | 140.00 (7) | Mgvi—Ga1—Mgix | 111.61 (5) |
Ga1ii—Mg—Mgvii | 59.28 (4) | Co—Ga2—Cox | 132.69 (2) |
Coii—Mg—Mgvii | 58.06 (4) | Co—Ga2—Coiii | 108.051 (18) |
Ga2—Mg—Mgvii | 101.84 (6) | Cox—Ga2—Coiii | 118.71 (2) |
Ga1iii—Mg—Mgvii | 58.07 (4) | Co—Ga2—Ga2xiii | 164.88 (3) |
Ga1v—Mg—Mgvii | 93.76 (6) | Cox—Ga2—Ga2xiii | 60.31 (2) |
Ga1vi—Mg—Mgvii | 151.03 (7) | Coiii—Ga2—Ga2xiii | 58.40 (2) |
Ga1vi—Co—Ga1iii | 126.89 (2) | Co—Ga2—Ga1iii | 57.623 (18) |
Ga1vi—Co—Ga2 | 72.00 (2) | Cox—Ga2—Ga1iii | 148.24 (2) |
Ga1iii—Co—Ga2 | 64.02 (2) | Coiii—Ga2—Ga1iii | 57.762 (19) |
Ga1vi—Co—Ga1 | 99.91 (2) | Ga2xiii—Ga2—Ga1iii | 107.30 (3) |
Ga1iii—Co—Ga1 | 128.77 (3) | Co—Ga2—Mgx | 67.51 (3) |
Ga2—Co—Ga1 | 124.19 (3) | Cox—Ga2—Mgx | 65.50 (3) |
Ga1vi—Co—Ga2ii | 112.28 (2) | Coiii—Ga2—Mgx | 164.53 (4) |
Ga1iii—Co—Ga2ii | 70.41 (2) | Ga2xiii—Ga2—Mgx | 123.50 (4) |
Ga2—Co—Ga2ii | 120.72 (2) | Ga1iii—Ga2—Mgx | 110.16 (3) |
Ga1—Co—Ga2ii | 113.45 (3) | Co—Ga2—Ga1xi | 107.77 (2) |
Ga1vi—Co—Ga2viii | 150.21 (3) | Cox—Ga2—Ga1xi | 53.954 (17) |
Ga1iii—Co—Ga2viii | 80.28 (2) | Coiii—Ga2—Ga1xi | 106.02 (2) |
Ga2—Co—Ga2viii | 137.46 (2) | Ga2xiii—Ga2—Ga1xi | 72.66 (2) |
Ga1—Co—Ga2viii | 62.26 (2) | Ga1iii—Ga2—Ga1xi | 95.144 (19) |
Ga2ii—Co—Ga2viii | 61.29 (2) | Mgx—Ga2—Ga1xi | 63.35 (3) |
Ga1vi—Co—Mgix | 69.63 (3) | Co—Ga2—Ga1vi | 52.768 (17) |
Ga1iii—Co—Mgix | 138.21 (4) | Cox—Ga2—Ga1vi | 101.53 (2) |
Ga2—Co—Mgix | 140.54 (4) | Coiii—Ga2—Ga1vi | 124.42 (2) |
Ga1—Co—Mgix | 72.03 (3) | Ga2xiii—Ga2—Ga1vi | 138.93 (3) |
Ga2ii—Co—Mgix | 67.85 (3) | Ga1iii—Ga2—Ga1vi | 104.750 (19) |
Ga2viii—Co—Mgix | 81.73 (3) | Mgx—Ga2—Ga1vi | 65.73 (3) |
Ga1vi—Co—Mg | 69.29 (3) | Ga1xi—Ga2—Ga1vi | 128.99 (2) |
Ga1iii—Co—Mg | 67.06 (3) | Co—Ga2—Mgiv | 115.13 (3) |
Ga2—Co—Mg | 66.81 (3) | Cox—Ga2—Mgiv | 59.14 (3) |
Ga1—Co—Mg | 162.56 (4) | Coiii—Ga2—Mgiv | 106.32 (3) |
Ga2ii—Co—Mg | 61.60 (3) | Ga2xiii—Ga2—Mgiv | 77.30 (3) |
Ga2viii—Co—Mg | 120.70 (4) | Ga1iii—Ga2—Mgiv | 151.19 (3) |
Mgix—Co—Mg | 91.05 (3) | Mgx—Ga2—Mgiv | 88.67 (2) |
Ga1vi—Co—Mgviii | 132.10 (4) | Ga1xi—Ga2—Mgiv | 113.06 (3) |
Ga1iii—Co—Mgviii | 67.23 (3) | Ga1vi—Ga2—Mgiv | 62.37 (3) |
Ga2—Co—Mgviii | 79.53 (3) | Co—Ga2—Mg | 62.84 (3) |
Ga1—Co—Mgviii | 65.87 (3) | Cox—Ga2—Mg | 146.67 (4) |
Ga2ii—Co—Mgviii | 115.31 (4) | Coiii—Ga2—Mg | 63.04 (3) |
Ga2viii—Co—Mgviii | 65.19 (3) | Ga2xiii—Ga2—Mg | 111.24 (4) |
Mgix—Co—Mgviii | 134.92 (5) | Ga1iii—Ga2—Mg | 63.76 (3) |
Mg—Co—Mgviii | 131.56 (4) | Mgx—Ga2—Mg | 122.74 (4) |
Ga1vi—Co—Mgx | 69.33 (3) | Ga1xi—Ga2—Mg | 158.89 (3) |
Ga1iii—Co—Mgx | 109.93 (3) | Ga1vi—Ga2—Mg | 62.34 (3) |
Ga2—Co—Mgx | 60.97 (3) | Mgiv—Ga2—Mg | 87.85 (4) |
Ga1—Co—Mgx | 64.59 (3) |
Symmetry codes: (i) −x, y−1/2, −z+1/2; (ii) x, −y+1/2, z+1/2; (iii) −x+1, y−1/2, −z+1/2; (iv) −x, −y, −z; (v) x, y−1, z; (vi) −x, −y+1, −z; (vii) −x+1, −y, −z+1; (viii) −x+1, y+1/2, −z+1/2; (ix) −x, y+1/2, −z+1/2; (x) x, −y+1/2, z−1/2; (xi) −x+1, −y+1, −z; (xii) x, y+1, z; (xiii) −x+1, −y, −z. |