Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520613030709/bp5054sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520613030709/bp5054Isup2.hkl |
B-IncStrDB reference: 8692EytSde
CCDC reference: 971019
Crystal data, data collection and structure refinement details are summarized in Table 1.
LiZn3.175 | F(000) = 94 |
Mr = 214.2 | Dx = 6.11 Mg m−3 |
Orthorhombic, Cmcm(α00)0s0† | Mo Kα radiation, λ = 0.71069 Å |
q = 0.571429a* | Cell parameters from 10263 reflections |
Hall symbol: -C 2c 2 | θ = 1.2–30.2° |
a = 2.7679 Å | µ = 32.13 mm−1 |
b = 4.7942 Å | T = 293 K |
c = 4.3864 Å | Prismatic, metallic dark grey |
V = 58.21 Å3 | 0.07 × 0.03 × 0.02 mm |
Z = 1 |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3+1/2, −x4; (3) −x1, x2, −x3+1/2, −x4+1/2; (4) x1, −x2, −x3, x4+1/2; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3+1/2, x4; (7) x1, −x2, x3+1/2, x4+1/2; (8) −x1, x2, x3, −x4+1/2; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3+1/2, −x4; (11) −x1+1/2, x2+1/2, −x3+1/2, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, x4+1/2; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3+1/2, x4; (15) x1+1/2, −x2+1/2, x3+1/2, x4+1/2; (16) −x1+1/2, x2+1/2, x3, −x4+1/2. |
Bruker APEX-II CCD diffractometer | 378 independent reflections |
Radiation source: X-ray tube | 329 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.197 |
ϕ and ω scans | θmax = 30.2°, θmin = 4.4° |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | h = −5→5 |
Tmin = 0.365, Tmax = 0.560 | k = −3→6 |
1715 measured reflections | l = 0→6 |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.062 | 19 constraints |
wR(F2) = 0.088 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 3.70 | (Δ/σ)max = 0.039 |
378 reflections | Δρmax = 3.25 e Å−3 |
12 parameters | Δρmin = −3.39 e Å−3 |
LiZn3.175 | V = 58.21 Å3 |
Mr = 214.2 | Z = 1 |
Orthorhombic, Cmcm(α00)0s0† | Mo Kα radiation |
q = 0.571429a* | µ = 32.13 mm−1 |
a = 2.7679 Å | T = 293 K |
b = 4.7942 Å | 0.07 × 0.03 × 0.02 mm |
c = 4.3864 Å |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3+1/2, −x4; (3) −x1, x2, −x3+1/2, −x4+1/2; (4) x1, −x2, −x3, x4+1/2; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3+1/2, x4; (7) x1, −x2, x3+1/2, x4+1/2; (8) −x1, x2, x3, −x4+1/2; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3+1/2, −x4; (11) −x1+1/2, x2+1/2, −x3+1/2, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, x4+1/2; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3+1/2, x4; (15) x1+1/2, −x2+1/2, x3+1/2, x4+1/2; (16) −x1+1/2, x2+1/2, x3, −x4+1/2. |
Bruker APEX-II CCD diffractometer | 378 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | 329 reflections with I > 3σ(I) |
Tmin = 0.365, Tmax = 0.560 | Rint = 0.197 |
1715 measured reflections |
R[F2 > 2σ(F2)] = 0.062 | 12 parameters |
wR(F2) = 0.088 | 0 restraints |
S = 3.70 | Δρmax = 3.25 e Å−3 |
378 reflections | Δρmin = −3.39 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0.5 | 0.3365 (7) | 0.25 | 0.0083 (5) | 0.7605 (14) |
Li1 | 0.5 | 0.3365 (7) | 0.25 | 0.0083 (5) | 0.2395 (14) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0076 (8) | 0.0098 (8) | 0.0076 (7) | 0 | 0 | 0 |
Li1 | 0.0076 (8) | 0.0098 (8) | 0.0076 (7) | 0 | 0 | 0 |
Average | Minimum | Maximum | |
Zn1—Zn1i | 2.779 (4) | 2.755 (4) | 2.790 (4) |
Zn1—Zn1ii | 2.779 (4) | 2.754 (4) | 2.790 (4) |
Zn1—Zn1iii | 2.762 (10) | 2.711 (8) | 2.811 (8) |
Zn1—Zn1iv | 2.765 (10) | 2.721 (9) | 2.825 (8) |
Zn1—Zn1v | 2.763 (10) | 2.714 (8) | 2.814 (8) |
Zn1—Zn1vi | 2.764 (10) | 2.721 (8) | 2.821 (8) |
Zn1—Zn1vii | 2.729 (5) | 2.696 (5) | 2.749 (5) |
Zn1—Zn1viii | 2.729 (5) | 2.696 (5) | 2.749 (5) |
Zn1—Zn1ix | 2.703 (4) | 2.679 (3) | 2.737 (3) |
Zn1—Zn1x | 2.703 (4) | 2.679 (3) | 2.737 (3) |
Zn1—Zn1xi | 2.703 (4) | 2.679 (3) | 2.737 (3) |
Zn1—Zn1xii | 2.703 (4) | 2.679 (3) | 2.737 (3) |
Zn1—Li1i | 2.762 (3) | 2.748 (4) | 2.782 (4) |
Zn1—Li1ii | 2.763 (3) | 2.748 (4) | 2.783 (4) |
Zn1—Li1iii | 2.647 (10) | 2.592 (12) | 2.740 (7) |
Zn1—Li1iv | 2.901 (11) | 2.818 (7) | 2.954 (13) |
Zn1—Li1v | 2.651 (10) | 2.592 (12) | 2.747 (7) |
Zn1—Li1vi | 2.897 (10) | 2.810 (7) | 2.954 (13) |
Zn1—Li1vii | 2.661 (8) | 2.645 (12) | 2.690 (5) |
Zn1—Li1viii | 2.661 (8) | 2.645 (12) | 2.690 (5) |
Zn1—Li1ix | 2.750 (4) | 2.727 (3) | 2.761 (5) |
Zn1—Li1x | 2.750 (4) | 2.727 (3) | 2.761 (5) |
Zn1—Li1xi | 2.750 (4) | 2.726 (3) | 2.761 (6) |
Zn1—Li1xii | 2.750 (4) | 2.726 (3) | 2.761 (6) |
Li1—Li1ix | 2.744 (4) | 2.744 (4) | 2.744 (4) |
Li1—Li1x | 2.744 (4) | 2.744 (4) | 2.744 (4) |
Li1—Li1xi | 2.744 (4) | 2.744 (4) | 2.744 (4) |
Li1—Li1xii | 2.744 (4) | 2.744 (4) | 2.744 (4) |
Zn1i—Zn1—Zn1ii | 179.1 (4) | 178.3 (4) | 180.0 (5) |
Zn1i—Zn1—Zn1iii | 60.11 (19) | 58.6 (2) | 60.94 (18) |
Zn1i—Zn1—Zn1iv | 59.85 (19) | 58.53 (19) | 60.8 (2) |
Zn1i—Zn1—Zn1v | 119.7 (3) | 117.6 (3) | 121.4 (3) |
Zn1i—Zn1—Zn1vi | 119.8 (3) | 117.9 (3) | 122.0 (3) |
Zn1i—Zn1—Zn1vii | 89.93 (13) | 88.82 (13) | 90.52 (12) |
Zn1i—Zn1—Zn1viii | 89.93 (13) | 88.82 (13) | 90.52 (12) |
Zn1i—Zn1—Zn1ix | 59.01 (8) | 58.05 (8) | 59.94 (8) |
Zn1i—Zn1—Zn1x | 59.01 (8) | 58.05 (8) | 59.94 (8) |
Zn1i—Zn1—Zn1xi | 120.48 (10) | 119.63 (11) | 121.22 (10) |
Zn1i—Zn1—Zn1xii | 120.48 (10) | 119.63 (11) | 121.22 (10) |
Zn1i—Zn1—Li1ii | 177.5 (4) | 173.5 (5) | 180.0 (5) |
Zn1i—Zn1—Li1iii | 58.21 (19) | 56.85 (19) | 59.99 (18) |
Zn1i—Zn1—Li1iv | 61.27 (18) | 59.92 (17) | 62.43 (18) |
Zn1i—Zn1—Li1v | 121.9 (3) | 121.4 (3) | 122.2 (3) |
Zn1i—Zn1—Li1vi | 118.5 (3) | 118.3 (3) | 118.6 (3) |
Zn1i—Zn1—Li1vii | 89.62 (13) | 88.89 (15) | 90.25 (13) |
Zn1i—Zn1—Li1viii | 89.62 (13) | 88.89 (15) | 90.25 (13) |
Zn1i—Zn1—Li1ix | 59.89 (9) | 59.74 (9) | 60.00 (8) |
Zn1i—Zn1—Li1x | 59.89 (9) | 59.74 (9) | 60.00 (8) |
Zn1i—Zn1—Li1xi | 120.26 (11) | 119.66 (11) | 120.71 (11) |
Zn1i—Zn1—Li1xii | 120.26 (11) | 119.66 (11) | 120.71 (11) |
Zn1ii—Zn1—Zn1iii | 119.7 (3) | 117.6 (3) | 121.4 (3) |
Zn1ii—Zn1—Zn1iv | 119.8 (3) | 117.9 (3) | 122.1 (3) |
Zn1ii—Zn1—Zn1v | 60.15 (19) | 59.07 (19) | 60.98 (18) |
Zn1ii—Zn1—Zn1vi | 59.84 (19) | 58.61 (19) | 60.9 (2) |
Zn1ii—Zn1—Zn1vii | 89.93 (13) | 88.82 (13) | 90.52 (12) |
Zn1ii—Zn1—Zn1viii | 89.93 (13) | 88.82 (13) | 90.52 (12) |
Zn1ii—Zn1—Zn1ix | 120.48 (10) | 119.63 (11) | 121.24 (10) |
Zn1ii—Zn1—Zn1x | 120.48 (10) | 119.63 (11) | 121.24 (10) |
Zn1ii—Zn1—Zn1xi | 59.01 (8) | 58.05 (8) | 59.94 (8) |
Zn1ii—Zn1—Zn1xii | 59.01 (8) | 58.05 (8) | 59.94 (8) |
Zn1ii—Zn1—Li1i | 177.6 (4) | 173.6 (5) | 179.9 (4) |
Zn1ii—Zn1—Li1iii | 121.9 (3) | 121.4 (3) | 122.2 (3) |
Zn1ii—Zn1—Li1iv | 118.5 (3) | 118.3 (3) | 118.6 (3) |
Zn1ii—Zn1—Li1v | 58.23 (19) | 56.85 (18) | 59.99 (18) |
Zn1ii—Zn1—Li1vi | 61.24 (18) | 59.93 (17) | 62.43 (18) |
Zn1ii—Zn1—Li1vii | 89.65 (13) | 88.92 (14) | 90.27 (13) |
Zn1ii—Zn1—Li1viii | 89.65 (13) | 88.92 (14) | 90.27 (13) |
Zn1ii—Zn1—Li1ix | 120.26 (11) | 119.66 (12) | 120.71 (11) |
Zn1ii—Zn1—Li1x | 120.26 (11) | 119.66 (12) | 120.71 (11) |
Zn1ii—Zn1—Li1xi | 59.89 (9) | 59.76 (9) | 60.00 (8) |
Zn1ii—Zn1—Li1xii | 59.89 (9) | 59.76 (9) | 60.00 (8) |
Zn1iii—Zn1—Zn1iv | 120.33 (17) | 119.24 (18) | 121.50 (16) |
Zn1iii—Zn1—Zn1v | 60.4 (2) | 59.48 (18) | 60.8 (2) |
Zn1iii—Zn1—Zn1vi | 179.4 (3) | 178.3 (2) | 180.0 (5) |
Zn1iii—Zn1—Zn1vii | 121.17 (16) | 120.16 (17) | 121.84 (16) |
Zn1iii—Zn1—Zn1viii | 121.17 (16) | 120.16 (17) | 121.84 (16) |
Zn1iii—Zn1—Zn1ix | 60.0 (2) | 58.8 (2) | 61.1 (2) |
Zn1iii—Zn1—Zn1x | 60.0 (2) | 58.8 (2) | 61.1 (2) |
Zn1iii—Zn1—Zn1xi | 90.9 (3) | 89.0 (2) | 91.9 (3) |
Zn1iii—Zn1—Zn1xii | 90.9 (3) | 89.0 (2) | 91.9 (3) |
Zn1iii—Zn1—Li1i | 63.6 (2) | 61.2 (2) | 65.1 (2) |
Zn1iii—Zn1—Li1ii | 124.4 (4) | 121.9 (4) | 125.6 (4) |
Zn1iii—Zn1—Li1v | 61.2 (2) | 60.43 (19) | 61.8 (2) |
Zn1iii—Zn1—Li1vi | 179.2 (2) | 178.6 (2) | 180.0 (5) |
Zn1iii—Zn1—Li1vii | 119.30 (19) | 118.8 (2) | 120.54 (17) |
Zn1iii—Zn1—Li1viii | 119.30 (19) | 118.8 (2) | 120.54 (17) |
Zn1iii—Zn1—Li1ix | 57.4 (2) | 56.9 (2) | 58.5 (2) |
Zn1iii—Zn1—Li1x | 57.4 (2) | 56.9 (2) | 58.5 (2) |
Zn1iii—Zn1—Li1xi | 88.1 (2) | 87.9 (2) | 88.3 (2) |
Zn1iii—Zn1—Li1xii | 88.1 (2) | 87.9 (2) | 88.3 (2) |
Zn1iv—Zn1—Zn1v | 179.4 (3) | 178.4 (2) | 180.0 (5) |
Zn1iv—Zn1—Zn1vi | 59.7 (2) | 59.06 (18) | 61.26 (19) |
Zn1iv—Zn1—Zn1vii | 59.17 (18) | 58.65 (18) | 60.28 (18) |
Zn1iv—Zn1—Zn1viii | 59.17 (18) | 58.65 (18) | 60.28 (18) |
Zn1iv—Zn1—Zn1ix | 89.5 (2) | 88.6 (3) | 91.5 (2) |
Zn1iv—Zn1—Zn1x | 89.5 (2) | 88.6 (3) | 91.5 (2) |
Zn1iv—Zn1—Zn1xi | 119.7 (3) | 118.9 (3) | 121.6 (2) |
Zn1iv—Zn1—Zn1xii | 119.7 (3) | 118.9 (3) | 121.6 (2) |
Zn1iv—Zn1—Li1i | 57.2 (2) | 55.6 (3) | 60.1 (2) |
Zn1iv—Zn1—Li1ii | 115.8 (4) | 115.0 (4) | 117.4 (4) |
Zn1iv—Zn1—Li1v | 178.0 (2) | 177.5 (2) | 179.4 (2) |
Zn1iv—Zn1—Li1vi | 58.55 (19) | 58.12 (19) | 59.5 (2) |
Zn1iv—Zn1—Li1vii | 60.6 (2) | 59.87 (18) | 61.0 (3) |
Zn1iv—Zn1—Li1viii | 60.6 (2) | 59.87 (18) | 61.0 (3) |
Zn1iv—Zn1—Li1ix | 92.2 (2) | 91.4 (2) | 92.6 (2) |
Zn1iv—Zn1—Li1x | 92.2 (2) | 91.4 (2) | 92.6 (2) |
Zn1iv—Zn1—Li1xi | 122.5 (2) | 122.5 (2) | 122.6 (2) |
Zn1iv—Zn1—Li1xii | 122.5 (2) | 122.5 (2) | 122.6 (2) |
Zn1v—Zn1—Zn1vi | 120.33 (16) | 119.26 (18) | 121.50 (16) |
Zn1v—Zn1—Zn1vii | 121.17 (16) | 120.15 (17) | 121.84 (16) |
Zn1v—Zn1—Zn1viii | 121.17 (16) | 120.15 (17) | 121.84 (16) |
Zn1v—Zn1—Zn1ix | 90.9 (3) | 89.1 (2) | 91.9 (4) |
Zn1v—Zn1—Zn1x | 90.9 (3) | 89.1 (2) | 91.9 (4) |
Zn1v—Zn1—Zn1xi | 60.0 (2) | 58.9 (2) | 61.1 (2) |
Zn1v—Zn1—Zn1xii | 60.0 (2) | 58.9 (2) | 61.1 (2) |
Zn1v—Zn1—Li1i | 124.6 (4) | 122.0 (4) | 125.6 (4) |
Zn1v—Zn1—Li1ii | 63.5 (2) | 61.3 (2) | 65.1 (2) |
Zn1v—Zn1—Li1iii | 61.2 (2) | 60.45 (18) | 61.8 (2) |
Zn1v—Zn1—Li1iv | 179.2 (2) | 178.6 (2) | 180.0 (5) |
Zn1v—Zn1—Li1vii | 119.28 (19) | 118.8 (2) | 120.51 (17) |
Zn1v—Zn1—Li1viii | 119.28 (19) | 118.8 (2) | 120.51 (17) |
Zn1v—Zn1—Li1ix | 88.1 (2) | 87.8 (2) | 88.2 (2) |
Zn1v—Zn1—Li1x | 88.1 (2) | 87.8 (2) | 88.2 (2) |
Zn1v—Zn1—Li1xi | 57.4 (2) | 56.9 (2) | 58.6 (2) |
Zn1v—Zn1—Li1xii | 57.4 (2) | 56.9 (2) | 58.6 (2) |
Zn1vi—Zn1—Zn1vii | 59.18 (18) | 58.65 (18) | 60.26 (18) |
Zn1vi—Zn1—Zn1viii | 59.18 (18) | 58.65 (18) | 60.26 (18) |
Zn1vi—Zn1—Zn1ix | 119.7 (3) | 118.9 (3) | 121.5 (2) |
Zn1vi—Zn1—Zn1x | 119.7 (3) | 118.9 (3) | 121.5 (2) |
Zn1vi—Zn1—Zn1xi | 89.5 (2) | 88.6 (3) | 91.4 (2) |
Zn1vi—Zn1—Zn1xii | 89.5 (2) | 88.6 (3) | 91.4 (2) |
Zn1vi—Zn1—Li1i | 115.6 (4) | 115.0 (4) | 117.4 (4) |
Zn1vi—Zn1—Li1ii | 57.2 (2) | 55.6 (3) | 60.1 (2) |
Zn1vi—Zn1—Li1iii | 178.0 (2) | 177.5 (2) | 179.4 (2) |
Zn1vi—Zn1—Li1iv | 58.5 (2) | 58.12 (19) | 59.4 (2) |
Zn1vi—Zn1—Li1vii | 60.6 (2) | 59.90 (18) | 61.0 (3) |
Zn1vi—Zn1—Li1viii | 60.6 (2) | 59.90 (18) | 61.0 (3) |
Zn1vi—Zn1—Li1ix | 122.5 (2) | 122.5 (2) | 122.6 (2) |
Zn1vi—Zn1—Li1x | 122.5 (2) | 122.5 (2) | 122.6 (2) |
Zn1vi—Zn1—Li1xi | 92.2 (2) | 91.4 (2) | 92.6 (2) |
Zn1vi—Zn1—Li1xii | 92.2 (2) | 91.4 (2) | 92.6 (2) |
Zn1vii—Zn1—Zn1viii | 107.0 (3) | 105.8 (3) | 108.9 (3) |
Zn1vii—Zn1—Zn1ix | 60.8 (2) | 60.2 (2) | 62.5 (2) |
Zn1vii—Zn1—Zn1x | 145.0 (2) | 143.9 (2) | 146.9 (2) |
Zn1vii—Zn1—Zn1xi | 60.8 (2) | 60.2 (2) | 62.5 (2) |
Zn1vii—Zn1—Zn1xii | 145.0 (2) | 143.9 (2) | 146.9 (2) |
Zn1vii—Zn1—Li1i | 89.51 (16) | 88.81 (17) | 90.13 (16) |
Zn1vii—Zn1—Li1ii | 89.48 (16) | 88.77 (17) | 90.11 (16) |
Zn1vii—Zn1—Li1iii | 120.27 (13) | 119.57 (13) | 120.53 (12) |
Zn1vii—Zn1—Li1iv | 58.26 (15) | 57.76 (14) | 59.39 (14) |
Zn1vii—Zn1—Li1v | 120.27 (13) | 119.59 (13) | 120.53 (12) |
Zn1vii—Zn1—Li1vi | 58.25 (15) | 57.75 (14) | 59.36 (14) |
Zn1vii—Zn1—Li1ix | 64.1 (2) | 62.90 (19) | 64.84 (19) |
Zn1vii—Zn1—Li1x | 147.4 (2) | 147.0 (2) | 147.7 (2) |
Zn1vii—Zn1—Li1xi | 64.1 (2) | 62.9 (2) | 64.84 (19) |
Zn1vii—Zn1—Li1xii | 147.4 (2) | 147.0 (2) | 147.6 (2) |
Zn1viii—Zn1—Zn1ix | 145.0 (2) | 143.9 (2) | 146.9 (2) |
Zn1viii—Zn1—Zn1x | 60.8 (2) | 60.2 (2) | 62.5 (2) |
Zn1viii—Zn1—Zn1xi | 145.0 (2) | 143.9 (2) | 146.9 (2) |
Zn1viii—Zn1—Zn1xii | 60.8 (2) | 60.2 (2) | 62.5 (2) |
Zn1viii—Zn1—Li1i | 89.51 (16) | 88.81 (17) | 90.13 (16) |
Zn1viii—Zn1—Li1ii | 89.48 (16) | 88.77 (17) | 90.11 (16) |
Zn1viii—Zn1—Li1iii | 120.27 (13) | 119.57 (13) | 120.53 (12) |
Zn1viii—Zn1—Li1iv | 58.26 (15) | 57.76 (14) | 59.39 (14) |
Zn1viii—Zn1—Li1v | 120.27 (13) | 119.59 (13) | 120.53 (12) |
Zn1viii—Zn1—Li1vi | 58.25 (15) | 57.75 (14) | 59.36 (14) |
Zn1viii—Zn1—Li1ix | 147.4 (2) | 147.0 (2) | 147.7 (2) |
Zn1viii—Zn1—Li1x | 64.1 (2) | 62.90 (19) | 64.84 (19) |
Zn1viii—Zn1—Li1xi | 147.4 (2) | 147.0 (2) | 147.6 (2) |
Zn1viii—Zn1—Li1xii | 64.1 (2) | 62.9 (2) | 64.84 (19) |
Zn1ix—Zn1—Zn1x | 108.50 (19) | 106.53 (17) | 109.87 (19) |
Zn1ix—Zn1—Zn1xi | 61.96 (9) | 61.52 (9) | 62.23 (12) |
Zn1ix—Zn1—Zn1xii | 147.4 (4) | 145.3 (4) | 148.9 (7) |
Zn1ix—Zn1—Li1i | 60.49 (10) | 59.32 (10) | 60.96 (11) |
Zn1ix—Zn1—Li1ii | 122.28 (12) | 121.36 (13) | 122.96 (11) |
Zn1ix—Zn1—Li1iii | 59.6 (2) | 58.72 (14) | 60.37 (19) |
Zn1ix—Zn1—Li1iv | 89.6 (2) | 89.4 (3) | 89.94 (16) |
Zn1ix—Zn1—Li1v | 90.7 (2) | 89.9 (2) | 91.4 (2) |
Zn1ix—Zn1—Li1vi | 120.20 (18) | 119.37 (18) | 121.12 (18) |
Zn1ix—Zn1—Li1vii | 59.15 (19) | 58.15 (18) | 60.74 (18) |
Zn1ix—Zn1—Li1viii | 145.6 (2) | 144.93 (19) | 146.4 (2) |
Zn1ix—Zn1—Li1xi | 60.98 (9) | 60.44 (8) | 61.47 (9) |
Zn1ix—Zn1—Li1xii | 144.4 (4) | 142.8 (3) | 145.2 (4) |
Zn1x—Zn1—Zn1xi | 147.4 (4) | 145.3 (4) | 148.9 (7) |
Zn1x—Zn1—Zn1xii | 61.96 (9) | 61.52 (9) | 62.23 (12) |
Zn1x—Zn1—Li1i | 60.49 (10) | 59.32 (10) | 60.96 (11) |
Zn1x—Zn1—Li1ii | 122.28 (12) | 121.36 (13) | 122.96 (11) |
Zn1x—Zn1—Li1iii | 59.6 (2) | 58.72 (14) | 60.37 (19) |
Zn1x—Zn1—Li1iv | 89.6 (2) | 89.4 (3) | 89.94 (16) |
Zn1x—Zn1—Li1v | 90.7 (2) | 89.9 (2) | 91.4 (2) |
Zn1x—Zn1—Li1vi | 120.20 (18) | 119.37 (18) | 121.12 (18) |
Zn1x—Zn1—Li1vii | 145.6 (2) | 144.93 (19) | 146.4 (2) |
Zn1x—Zn1—Li1viii | 59.15 (19) | 58.15 (18) | 60.74 (18) |
Zn1x—Zn1—Li1xi | 144.4 (4) | 142.8 (3) | 145.2 (4) |
Zn1x—Zn1—Li1xii | 60.98 (9) | 60.44 (8) | 61.47 (9) |
Zn1xi—Zn1—Zn1xii | 108.47 (19) | 106.53 (17) | 109.87 (19) |
Zn1xi—Zn1—Li1i | 122.33 (12) | 121.36 (11) | 122.95 (11) |
Zn1xi—Zn1—Li1ii | 60.43 (10) | 59.28 (10) | 60.96 (11) |
Zn1xi—Zn1—Li1iii | 90.6 (2) | 89.9 (2) | 91.3 (2) |
Zn1xi—Zn1—Li1iv | 120.29 (18) | 119.54 (18) | 121.08 (18) |
Zn1xi—Zn1—Li1v | 59.6 (2) | 58.72 (14) | 60.37 (19) |
Zn1xi—Zn1—Li1vi | 89.6 (2) | 89.4 (2) | 89.96 (16) |
Zn1xi—Zn1—Li1vii | 59.19 (19) | 58.15 (18) | 60.76 (18) |
Zn1xi—Zn1—Li1viii | 145.5 (2) | 144.92 (19) | 146.3 (2) |
Zn1xi—Zn1—Li1ix | 60.97 (9) | 60.43 (8) | 61.47 (9) |
Zn1xi—Zn1—Li1x | 144.4 (4) | 142.8 (3) | 145.2 (4) |
Zn1xii—Zn1—Li1i | 122.33 (12) | 121.36 (11) | 122.95 (11) |
Zn1xii—Zn1—Li1ii | 60.43 (10) | 59.28 (10) | 60.96 (11) |
Zn1xii—Zn1—Li1iii | 90.6 (2) | 89.9 (2) | 91.3 (2) |
Zn1xii—Zn1—Li1iv | 120.29 (18) | 119.54 (18) | 121.08 (18) |
Zn1xii—Zn1—Li1v | 59.6 (2) | 58.72 (14) | 60.37 (19) |
Zn1xii—Zn1—Li1vi | 89.6 (2) | 89.4 (2) | 89.96 (16) |
Zn1xii—Zn1—Li1vii | 145.5 (2) | 144.92 (19) | 146.3 (2) |
Zn1xii—Zn1—Li1viii | 59.19 (19) | 58.15 (18) | 60.76 (18) |
Zn1xii—Zn1—Li1ix | 144.4 (4) | 142.8 (3) | 145.2 (4) |
Zn1xii—Zn1—Li1x | 60.97 (9) | 60.43 (8) | 61.47 (9) |
Li1i—Zn1—Li1ii | 172.3 (6) | 171.7 (7) | 173.0 (6) |
Li1i—Zn1—Li1v | 123.5 (3) | 122.3 (3) | 124.9 (4) |
Li1i—Zn1—Li1vi | 117.2 (3) | 115.8 (4) | 118.4 (3) |
Li1i—Zn1—Li1vii | 87.8 (2) | 87.4 (2) | 88.63 (16) |
Li1i—Zn1—Li1viii | 87.8 (2) | 87.4 (2) | 88.63 (16) |
Li1i—Zn1—Li1ix | 60.07 (8) | 60.02 (8) | 60.12 (8) |
Li1i—Zn1—Li1x | 60.07 (8) | 60.02 (8) | 60.12 (8) |
Li1ii—Zn1—Li1iii | 123.4 (3) | 122.3 (3) | 124.7 (3) |
Li1ii—Zn1—Li1iv | 117.3 (3) | 116.1 (3) | 118.3 (3) |
Li1ii—Zn1—Li1vii | 87.9 (2) | 87.4 (2) | 88.66 (15) |
Li1ii—Zn1—Li1viii | 87.9 (2) | 87.4 (2) | 88.66 (15) |
Li1ii—Zn1—Li1xi | 60.08 (8) | 60.04 (8) | 60.13 (8) |
Li1ii—Zn1—Li1xii | 60.08 (8) | 60.04 (8) | 60.13 (8) |
Li1iii—Zn1—Li1iv | 119.47 (18) | 119.22 (18) | 119.96 (15) |
Li1iii—Zn1—Li1vii | 119.40 (17) | 119.34 (17) | 119.46 (17) |
Li1iii—Zn1—Li1viii | 119.40 (17) | 119.34 (17) | 119.46 (17) |
Li1iii—Zn1—Li1xi | 88.9 (3) | 88.3 (2) | 89.7 (3) |
Li1iii—Zn1—Li1xii | 88.9 (3) | 88.3 (2) | 89.7 (3) |
Li1iv—Zn1—Li1vii | 59.68 (18) | 59.59 (18) | 59.78 (18) |
Li1iv—Zn1—Li1viii | 59.68 (18) | 59.59 (18) | 59.78 (18) |
Li1iv—Zn1—Li1xi | 122.3 (2) | 121.3 (2) | 122.6 (2) |
Li1iv—Zn1—Li1xii | 122.3 (2) | 121.3 (2) | 122.6 (2) |
Li1v—Zn1—Li1vi | 119.47 (18) | 119.22 (18) | 119.97 (15) |
Li1v—Zn1—Li1vii | 119.36 (17) | 119.25 (17) | 119.47 (17) |
Li1v—Zn1—Li1viii | 119.36 (17) | 119.25 (17) | 119.47 (17) |
Li1v—Zn1—Li1ix | 88.9 (3) | 88.3 (2) | 89.7 (3) |
Li1v—Zn1—Li1x | 88.9 (3) | 88.3 (2) | 89.7 (3) |
Li1vi—Zn1—Li1vii | 59.75 (18) | 59.56 (18) | 59.94 (18) |
Li1vi—Zn1—Li1viii | 59.75 (18) | 59.56 (18) | 59.94 (18) |
Li1vi—Zn1—Li1ix | 122.3 (2) | 121.4 (2) | 122.6 (2) |
Li1vi—Zn1—Li1x | 122.3 (2) | 121.4 (2) | 122.6 (2) |
Li1vii—Zn1—Li1viii | 111.0 (4) | 109.2 (3) | 112.0 (6) |
Li1ix—Zn1—Li1x | 105.8 (2) | 105.2 (2) | 107.09 (18) |
Li1xi—Zn1—Li1xii | 105.8 (2) | 105.2 (2) | 107.15 (18) |
Zn1i—Li1—Zn1ii | 173.3 (5) | 170.3 (7) | 177.9 (4) |
Zn1i—Li1—Zn1iii | 57.9 (3) | 56.8 (3) | 59.8 (2) |
Zn1i—Li1—Zn1iv | 61.6 (3) | 59.5 (2) | 62.7 (3) |
Zn1i—Li1—Zn1v | 115.4 (4) | 113.3 (5) | 118.9 (3) |
Zn1i—Li1—Zn1vi | 125.1 (4) | 121.1 (3) | 127.3 (5) |
Zn1i—Li1—Zn1vii | 91.88 (17) | 90.63 (17) | 92.74 (18) |
Zn1i—Li1—Zn1viii | 91.88 (17) | 90.63 (17) | 92.74 (18) |
Zn1i—Li1—Zn1ix | 58.55 (10) | 58.03 (11) | 59.37 (9) |
Zn1i—Li1—Zn1x | 58.55 (10) | 58.03 (11) | 59.37 (9) |
Zn1i—Li1—Zn1xi | 118.70 (18) | 118.0 (2) | 120.02 (11) |
Zn1i—Li1—Zn1xii | 118.70 (18) | 118.0 (2) | 120.02 (11) |
Zn1i—Li1—Li1ix | 59.57 (10) | 59.51 (10) | 59.63 (10) |
Zn1i—Li1—Li1x | 59.57 (10) | 59.51 (10) | 59.63 (10) |
Zn1i—Li1—Li1xi | 119.30 (15) | 119.08 (16) | 119.52 (14) |
Zn1i—Li1—Li1xii | 119.30 (15) | 119.08 (16) | 119.52 (14) |
Zn1ii—Li1—Zn1iii | 115.4 (4) | 113.3 (5) | 119.0 (3) |
Zn1ii—Li1—Zn1iv | 125.1 (4) | 121.0 (3) | 127.3 (5) |
Zn1ii—Li1—Zn1v | 57.9 (3) | 56.8 (3) | 59.8 (2) |
Zn1ii—Li1—Zn1vi | 61.6 (3) | 59.4 (2) | 62.7 (3) |
Zn1ii—Li1—Zn1vii | 91.88 (17) | 90.61 (13) | 92.74 (19) |
Zn1ii—Li1—Zn1viii | 91.88 (17) | 90.61 (13) | 92.74 (19) |
Zn1ii—Li1—Zn1ix | 118.72 (18) | 118.0 (2) | 120.04 (11) |
Zn1ii—Li1—Zn1x | 118.72 (18) | 118.0 (2) | 120.04 (11) |
Zn1ii—Li1—Zn1xi | 58.51 (10) | 58.04 (11) | 59.24 (9) |
Zn1ii—Li1—Zn1xii | 58.51 (10) | 58.04 (11) | 59.24 (9) |
Zn1ii—Li1—Li1ix | 119.38 (15) | 119.27 (15) | 119.49 (14) |
Zn1ii—Li1—Li1x | 119.38 (15) | 119.27 (15) | 119.49 (14) |
Zn1ii—Li1—Li1xi | 59.52 (10) | 59.39 (9) | 59.65 (10) |
Zn1ii—Li1—Li1xii | 59.52 (10) | 59.39 (9) | 59.65 (10) |
Zn1iii—Li1—Zn1iv | 119.48 (16) | 119.22 (18) | 119.98 (18) |
Zn1iii—Li1—Zn1v | 57.5 (2) | 56.5 (3) | 59.17 (17) |
Zn1iii—Li1—Zn1vi | 177.0 (3) | 175.9 (3) | 179.1 (2) |
Zn1iii—Li1—Zn1vii | 119.8 (2) | 119.5 (2) | 120.36 (17) |
Zn1iii—Li1—Zn1viii | 119.8 (2) | 119.5 (2) | 120.36 (17) |
Zn1iii—Li1—Zn1ix | 57.7 (2) | 57.4 (3) | 58.7 (2) |
Zn1iii—Li1—Zn1x | 57.7 (2) | 57.4 (3) | 58.7 (2) |
Zn1iii—Li1—Zn1xi | 87.0 (3) | 86.3 (4) | 88.7 (2) |
Zn1iii—Li1—Zn1xii | 87.0 (3) | 86.3 (4) | 88.7 (2) |
Zn1iii—Li1—Li1ix | 57.66 (19) | 57.64 (19) | 57.68 (19) |
Zn1iii—Li1—Li1x | 57.66 (19) | 57.64 (19) | 57.68 (19) |
Zn1iii—Li1—Li1xi | 87.6 (2) | 87.4 (2) | 87.7 (2) |
Zn1iii—Li1—Li1xii | 87.6 (2) | 87.4 (2) | 87.7 (2) |
Zn1iv—Li1—Zn1v | 177.0 (3) | 175.9 (3) | 179.2 (2) |
Zn1iv—Li1—Zn1vi | 63.5 (3) | 61.61 (18) | 64.7 (4) |
Zn1iv—Li1—Zn1vii | 61.2 (2) | 59.90 (18) | 61.8 (3) |
Zn1iv—Li1—Zn1viii | 61.2 (2) | 59.90 (18) | 61.8 (3) |
Zn1iv—Li1—Zn1ix | 91.1 (2) | 90.8 (2) | 91.2 (2) |
Zn1iv—Li1—Zn1x | 91.1 (2) | 90.8 (2) | 91.2 (2) |
Zn1iv—Li1—Zn1xi | 123.3 (3) | 121.9 (2) | 123.9 (3) |
Zn1iv—Li1—Zn1xii | 123.3 (3) | 121.9 (2) | 123.9 (3) |
Zn1iv—Li1—Li1ix | 91.3 (2) | 91.2 (2) | 91.3 (2) |
Zn1iv—Li1—Li1x | 91.3 (2) | 91.2 (2) | 91.3 (2) |
Zn1iv—Li1—Li1xi | 122.7 (2) | 122.6 (2) | 122.8 (2) |
Zn1iv—Li1—Li1xii | 122.7 (2) | 122.6 (2) | 122.8 (2) |
Zn1v—Li1—Zn1vi | 119.48 (16) | 119.22 (18) | 119.98 (18) |
Zn1v—Li1—Zn1vii | 119.8 (2) | 119.5 (2) | 120.38 (17) |
Zn1v—Li1—Zn1viii | 119.8 (2) | 119.5 (2) | 120.38 (17) |
Zn1v—Li1—Zn1ix | 87.0 (3) | 86.3 (4) | 88.7 (2) |
Zn1v—Li1—Zn1x | 87.0 (3) | 86.3 (4) | 88.7 (2) |
Zn1v—Li1—Zn1xi | 57.7 (2) | 57.4 (3) | 58.6 (2) |
Zn1v—Li1—Zn1xii | 57.7 (2) | 57.4 (3) | 58.6 (2) |
Zn1v—Li1—Li1ix | 87.6 (2) | 87.6 (2) | 87.7 (2) |
Zn1v—Li1—Li1x | 87.6 (2) | 87.6 (2) | 87.7 (2) |
Zn1v—Li1—Li1xi | 57.67 (19) | 57.64 (19) | 57.70 (19) |
Zn1v—Li1—Li1xii | 57.67 (19) | 57.64 (19) | 57.70 (19) |
Zn1vi—Li1—Zn1vii | 61.2 (2) | 59.93 (18) | 61.8 (3) |
Zn1vi—Li1—Zn1viii | 61.2 (2) | 59.93 (18) | 61.8 (3) |
Zn1vi—Li1—Zn1ix | 123.3 (3) | 121.9 (2) | 123.9 (3) |
Zn1vi—Li1—Zn1x | 123.3 (3) | 121.9 (2) | 123.9 (3) |
Zn1vi—Li1—Zn1xi | 91.1 (2) | 90.8 (2) | 91.2 (2) |
Zn1vi—Li1—Zn1xii | 91.1 (2) | 90.8 (2) | 91.2 (2) |
Zn1vi—Li1—Li1ix | 122.7 (2) | 122.6 (2) | 122.7 (2) |
Zn1vi—Li1—Li1x | 122.7 (2) | 122.6 (2) | 122.7 (2) |
Zn1vi—Li1—Li1xi | 91.3 (2) | 91.2 (2) | 91.3 (2) |
Zn1vi—Li1—Li1xii | 91.3 (2) | 91.2 (2) | 91.3 (2) |
Zn1vii—Li1—Zn1viii | 111.0 (4) | 109.2 (3) | 112.0 (6) |
Zn1vii—Li1—Zn1ix | 62.0 (2) | 61.4 (2) | 62.4 (2) |
Zn1vii—Li1—Zn1x | 147.8 (2) | 146.6 (2) | 148.3 (3) |
Zn1vii—Li1—Zn1xi | 62.0 (2) | 61.4 (2) | 62.3 (2) |
Zn1vii—Li1—Zn1xii | 147.8 (2) | 146.6 (2) | 148.3 (3) |
Zn1vii—Li1—Li1ix | 62.64 (19) | 62.56 (19) | 62.72 (19) |
Zn1vii—Li1—Li1x | 147.8 (2) | 147.7 (2) | 147.8 (2) |
Zn1vii—Li1—Li1xi | 62.59 (19) | 62.4 (2) | 62.74 (19) |
Zn1vii—Li1—Li1xii | 147.8 (2) | 147.7 (2) | 147.9 (2) |
Zn1viii—Li1—Zn1ix | 147.8 (2) | 146.6 (2) | 148.3 (3) |
Zn1viii—Li1—Zn1x | 62.0 (2) | 61.4 (2) | 62.4 (2) |
Zn1viii—Li1—Zn1xi | 147.8 (2) | 146.6 (2) | 148.3 (3) |
Zn1viii—Li1—Zn1xii | 62.0 (2) | 61.4 (2) | 62.3 (2) |
Zn1viii—Li1—Li1ix | 147.8 (2) | 147.7 (2) | 147.8 (2) |
Zn1viii—Li1—Li1x | 62.64 (19) | 62.56 (19) | 62.72 (19) |
Zn1viii—Li1—Li1xi | 147.8 (2) | 147.7 (2) | 147.9 (2) |
Zn1viii—Li1—Li1xii | 62.59 (19) | 62.4 (2) | 62.74 (19) |
Zn1ix—Li1—Zn1x | 105.8 (2) | 105.2 (3) | 107.30 (18) |
Zn1ix—Li1—Zn1xi | 60.23 (11) | 60.17 (14) | 60.33 (9) |
Zn1ix—Li1—Zn1xii | 140.6 (5) | 140.0 (6) | 141.8 (3) |
Zn1ix—Li1—Li1xi | 60.36 (8) | 60.33 (8) | 60.40 (8) |
Zn1ix—Li1—Li1xii | 142.2 (3) | 141.9 (3) | 142.5 (3) |
Zn1x—Li1—Zn1xi | 140.6 (5) | 140.0 (6) | 141.8 (3) |
Zn1x—Li1—Zn1xii | 60.23 (11) | 60.17 (14) | 60.33 (9) |
Zn1x—Li1—Li1xi | 142.2 (3) | 141.9 (3) | 142.5 (3) |
Zn1x—Li1—Li1xii | 60.36 (8) | 60.33 (8) | 60.40 (8) |
Zn1xi—Li1—Zn1xii | 105.8 (2) | 105.2 (3) | 107.25 (18) |
Zn1xi—Li1—Li1ix | 60.37 (8) | 60.36 (8) | 60.39 (8) |
Zn1xi—Li1—Li1x | 142.3 (3) | 142.2 (3) | 142.5 (3) |
Zn1xii—Li1—Li1ix | 142.3 (3) | 142.2 (3) | 142.5 (3) |
Zn1xii—Li1—Li1x | 60.37 (8) | 60.36 (8) | 60.39 (8) |
Li1ix—Li1—Li1x | 106.14 (18) | 106.13 (18) | 106.14 (18) |
Li1xi—Li1—Li1xii | 106.13 (18) | 106.12 (18) | 106.14 (18) |
Symmetry codes: (i) x1−1, x2, x3, x4; (ii) x1+1, x2, x3, x4; (iii) x1−1/2, x2−1/2, x3, x4; (iv) x1−1/2, x2+1/2, x3, x4; (v) x1+1/2, x2−1/2, x3, x4; (vi) x1+1/2, x2+1/2, x3, x4; (vii) −x1+1, −x2+1, x3−1/2, −x4; (viii) −x1+1, −x2+1, x3+1/2, −x4; (ix) −x1+1/2, −x2+1/2, x3−1/2, −x4; (x) −x1+1/2, −x2+1/2, x3+1/2, −x4; (xi) −x1+3/2, −x2+1/2, x3−1/2, −x4; (xii) −x1+3/2, −x2+1/2, x3+1/2, −x4. |
Experimental details
Crystal data | |
Chemical formula | LiZn3.175 |
Mr | 214.2 |
Crystal system, space group | Orthorhombic, Cmcm(α00)0s0† |
Temperature (K) | 293 |
Wave vectors | q = 0.571429a* |
a, b, c (Å) | 2.7679, 4.7942, 4.3864 |
V (Å3) | 58.21 |
Z | 1 |
Radiation type | Mo Kα |
µ (mm−1) | 32.13 |
Crystal size (mm) | 0.07 × 0.03 × 0.02 |
Data collection | |
Diffractometer | Bruker APEX-II CCD diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2004) |
Tmin, Tmax | 0.365, 0.560 |
No. of measured, independent and observed [I > 3σ(I)] reflections | 1715, 378, 329 |
Rint | 0.197 |
(sin θ/λ)max (Å−1) | 0.707 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.062, 0.088, 3.70 |
No. of reflections | 378 |
No. of parameters | 12 |
Δρmax, Δρmin (e Å−3) | 3.25, −3.39 |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3+1/2, −x4; (3) −x1, x2, −x3+1/2, −x4+1/2; (4) x1, −x2, −x3, x4+1/2; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3+1/2, x4; (7) x1, −x2, x3+1/2, x4+1/2; (8) −x1, x2, x3, −x4+1/2; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3+1/2, −x4; (11) −x1+1/2, x2+1/2, −x3+1/2, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, x4+1/2; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3+1/2, x4; (15) x1+1/2, −x2+1/2, x3+1/2, x4+1/2; (16) −x1+1/2, x2+1/2, x3, −x4+1/2.