NiGlubipy
| Crystal submitted by: |
| Crystal submitted on: |
| Data collected on: |
| Structure solved by: |
| Identification code | NiGlubipy |
| Empirical formula | C15.39H25.53N3NiO8.89 |
| Formula weight | 453.41 |
| Temperature/K | 150 |
| Crystal system | Monoclinic |
| Space group | P21 |
| a/Å, b/Å, c/Å | 9.2879(12), 18.850(2), 11.3502(14) |
| α/°, β/°, γ/° | 90.00, 90.899(2), 90.00 |
| Volume/Å3 | 1986.9(4) |
| Z | 4 |
| ρcalcmg/mm3 | 1.516 |
| m/mm‑1 | 0.951 |
| F(000) | 952 |
| Crystal size/mm3 | 0.1 × 0.1 × 0.05 |
| Theta range for data collection | 1.74 to 31.06° |
| Index ranges | -13 ≤ h ≤ 13, -27 ≤ k ≤ 28, 0 ≤ l ≤ 16 |
| Reflections collected | 24648 |
| Independent reflections | 24648[R(int) = 0.0000] |
| Data/restraints/parameters | 24648/198/572 |
| Goodness-of-fit on F2 | 0.930 |
| Final R indexes [I>2σ (I)] | R1 = 0.0586, wR2 = 0.1327 |
| Final R indexes [all data] | R1 = 0.0737, wR2 = 0.1391 |
| Largest diff. peak/hole / e Å-3 | 1.136/-0.690 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| C60 | 5250(6) | 7417(2) | 4471(3) | 39.8(11) |
| O1W | 7166(3) | 6086(15) | 7496(2) | 30.2(5) |
| O2W | 6598(3) | 7429.3(13) | 8223(18) | 19.8(4) |
| O4W | 3990(3) | 10392.3(16) | 4403.2(19) | 32.1(6) |
| O6W | 12310(3) | 10904.9(14) | 8337(2) | 27.3(5) |
| O3W | 3264(3) | 10890.3(14) | 6068(2) | 28.6(5) |
| O7W | 1191(4) | 11452(2) | 4605(3) | 47.8(8) |
| O8W | 2319(3) | 6264.6(15) | 10310(2) | 30.7(5) |
| O5W | 388(3) | 6370(15) | 11415(2) | 30.6(5) |
| C73 | 1050(4) | 6435.7(17) | 10443(3) | 22.9(6) |
| C49 | 4126(4) | 10516(18) | 5489(3) | 23.4(6) |
| C | 174(4) | 6770(2) | 9439(3) | 28.9(7) |
| O11W | 3463(4) | 5574.2(19) | 6781(2) | 41.3(7) |
| O12W | 3611(3) | 5163.3(16) | 9113(2) | 37.6(6) |
| O13W | 6508(3) | 5386(2) | 9505(2) | 42.3(7) |
| O14W | -1540(4) | 10982(2) | 5001(3) | 48.1(8) |
| O16W | 1999(4) | 6911(2) | 13260(3) | 39.8(10) |
| Ni1 | 9530(4) | 9130.41(19) | 7552.7(3) | 14.27(7) |
| Ni2 | 4556.6(4) | 7887.2(19) | 8199.2(3) | 14.31(7) |
| N3 | 9614(3) | 9099.8(18) | 5693.8(19) | 20.2(5) |
| O23 | 7528(2) | 8696.4(12) | 7521.8(17) | 17.5(4) |
| O4 | 11587(3) | 9559.6(13) | 7575.3(18) | 19.8(4) |
| O1 | 2539(2) | 8315.5(12) | 8223.7(17) | 18.1(4) |
| N2 | 4712(3) | 7953.9(17) | 10053(2) | 20.2(5) |
| N1 | 9490(3) | 9144.9(17) | 9429.1(19) | 17.7(4) |
| O2 | 5305(2) | 8912.5(11) | 8134.1(17) | 17.3(4) |
| N8 | 4510(3) | 7897.2(17) | 6315.2(19) | 18(4) |
| C53 | 4744(4) | 7990.5(19) | 2525(2) | 18.5(6) |
| O | 292(2) | 8101.3(11) | 7610(17) | 19.2(4) |
| N4 | 3347(3) | 6964.8(14) | 8232(2) | 17.6(5) |
| C7 | 9544(4) | 9133(2) | 3212(2) | 23.3(7) |
| C5 | 9524(3) | 9132(2) | 11906(2) | 20.9(6) |
| C10 | 4697(4) | 7978.8(19) | 3845(2) | 20.2(6) |
| N | 8307(3) | 10054.8(14) | 7466(2) | 17.5(5) |
| C45 | 6539(3) | 9109.1(17) | 7850(2) | 15.8(5) |
| C42 | 1545(3) | 7907.3(17) | 7878(2) | 17.1(5) |
| C544 | 5226(4) | 7413(2) | 693(3) | 24.8(7) |
| C1 | 10155(4) | 9654.8(19) | 10054(3) | 24(7) |
| C41 | 1908(3) | 7114.4(16) | 7735(2) | 18(5) |
| C2 | 8833(4) | 8635.1(18) | 10036(3) | 21.9(6) |
| C46 | 6871(3) | 9901.4(16) | 7951(2) | 15.4(5) |
| C14 | 10209(4) | 9665(2) | 11271(3) | 24.5(7) |
| C54 | 5266(4) | 7410.1(18) | 1916(3) | 25.3(7) |
| C48 | 5645(3) | 10345.4(17) | 7400(2) | 18.9(6) |
| C3 | 8815(4) | 8611(2) | 11256(3) | 24(7) |
| C43 | 687(4) | 6637.2(19) | 8186(3) | 23.8(7) |
| C22 | 3983(4) | 8449(2) | 5699(3) | 28.6(8) |
| C0AA | 5457(4) | 10207(2) | 6093(3) | 27.8(7) |
| C9 | 4074(5) | 8514(2) | 4485(3) | 29.9(8) |
| C20 | 10498(4) | 9511(2) | 5076(3) | 27.8(7) |
| C51 | 4241(4) | 8519.2(19) | 641(3) | 27.6(8) |
| C6 | 10502(4) | 9534(2) | 3860(3) | 27.3(7) |
| C52 | 4257(5) | 8559(19) | 1859(3) | 31.1(8) |
| C23 | 5151(5) | 7395(2) | 5688(3) | 37.8(10) |
| C21 | 8664(6) | 8720(3) | 5071(3) | 49.4(14) |
| C8 | 8560(6) | 8738(3) | 3842(3) | 55.8(15) |
| C1AA | 1109(8) | 7485(4) | 13519(6) | 57.5(18) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| C60 | 71(3) | 34(2) | 15.2(15) | -1.4(13) | 0.9(16) | 28(2) |
| O1W | 35(15) | 26.6(13) | 29(12) | -7.2(10) | -3.1(10) | -3.6(11) |
| O2W | 20.3(11) | 18.6(11) | 20.6(10) | 0(8) | 0.6(8) | 2.3(9) |
| O4W | 34.2(15) | 41.7(16) | 20.2(11) | 0.8(10) | -8.4(9) | 8(12) |
| O6W | 28.6(13) | 27.8(13) | 25.7(11) | -1.4(9) | 3.5(9) | 1(11) |
| O3W | 25.5(13) | 30.3(14) | 30(12) | 3.2(9) | -0.7(9) | 7.8(11) |
| O7W | 31.9(17) | 73(2) | 38.5(16) | 12(15) | -3.4(12) | 14.9(16) |
| O8W | 26.3(13) | 40(15) | 25.9(11) | 10.5(10) | 2.2(9) | 7.5(11) |
| O5W | 29.6(13) | 39.5(15) | 22.7(11) | 4.2(10) | 5.2(9) | -1.2(12) |
| C73 | 25.8(17) | 19.7(15) | 23.2(14) | 3(11) | 0.9(11) | -4.2(12) |
| C49 | 24.6(16) | 24.9(17) | 20.7(13) | 6.8(11) | -3.9(11) | -0.7(13) |
| C | 23.6(18) | 29.9(18) | 33.4(17) | 13.7(13) | 3.9(13) | 4.4(14) |
| O11W | 41.2(17) | 58(2) | 24.9(12) | -3.3(12) | 3.2(11) | 7.6(15) |
| O12W | 42.6(17) | 39.6(16) | 30.4(13) | 6.1(11) | 0.4(11) | 7.9(13) |
| O13W | 39.7(17) | 59(2) | 27.9(12) | -0.3(13) | -2.2(11) | 0.5(16) |
| O14W | 36.7(17) | 67(2) | 41(16) | 3.2(14) | 2(12) | -4.2(16) |
| O16W | 45(2) | 35(2) | 38(2) | -10(15) | -4.6(15) | -3.8(17) |
| Ni1 | 15.53(16) | 16.13(17) | 11.1(14) | 0.2(13) | -0.87(11) | -0.94(16) |
| Ni2 | 15.95(16) | 15.55(16) | 11.42(14) | 0.57(13) | -0.47(11) | 0.29(16) |
| N3 | 23.6(12) | 22.9(13) | 14.1(10) | -1.3(11) | -0.2(8) | -6.3(14) |
| O23 | 19.2(11) | 17.4(11) | 16(9) | -0.3(7) | 0.6(7) | -0.9(9) |
| O4 | 20.7(11) | 21.3(11) | 17.4(10) | 0.3(8) | -0.5(8) | -2.9(9) |
| O1 | 18.9(11) | 15.9(11) | 19.5(10) | -0.1(8) | -2.4(8) | 0.2(9) |
| N2 | 21.5(12) | 22.5(14) | 16.8(10) | -0.3(11) | 0.2(8) | -1.3(12) |
| N1 | 20.3(11) | 19.8(12) | 13(10) | 2.8(11) | -1(8) | 1.3(13) |
| O2 | 17.3(10) | 18.1(10) | 16.6(9) | 0.4(7) | -0.5(7) | 0.2(8) |
| N8 | 23.2(12) | 17.5(11) | 13.3(10) | -1.9(11) | -0.5(8) | 1.2(13) |
| C53 | 24.8(15) | 17(16) | 13.7(12) | -0.1(10) | -1.3(10) | 1.7(12) |
| O | 17(10) | 18.6(10) | 21.9(10) | 0.1(7) | -2(7) | 0.9(8) |
| N4 | 20.4(13) | 17.6(12) | 14.9(11) | 1.4(8) | 0.9(8) | 1.2(10) |
| C7 | 29(16) | 28.6(17) | 12.4(12) | 2.3(15) | 1.4(10) | -5.2(18) |
| C5 | 23.5(14) | 26.1(15) | 13.1(11) | -2.6(13) | -0.2(9) | -2.6(15) |
| C10 | 26.7(15) | 19.5(16) | 14.2(12) | 5.1(11) | -0.5(10) | -1(13) |
| N | 18.3(12) | 17.3(12) | 16.8(11) | 1(9) | -1(8) | -2(10) |
| C45 | 19.2(12) | 16.7(12) | 11.2(10) | 1.8(11) | -4.6(8) | 0.4(12) |
| C42 | 19.4(12) | 19.4(12) | 12.5(10) | 2.4(11) | -0.8(8) | -0.2(13) |
| C544 | 38(2) | 23.3(17) | 13.5(14) | -0.3(11) | 2.3(12) | 7.9(15) |
| C1 | 30(18) | 24.8(17) | 17.3(14) | 0.3(11) | 1.2(11) | -5.7(14) |
| C41 | 20.9(14) | 18.4(14) | 14.5(12) | 0.8(10) | -1.4(10) | -1.5(11) |
| C2 | 27.3(16) | 22.4(16) | 16.1(13) | -0.8(10) | -0.4(11) | -5.1(13) |
| C46 | 18.2(13) | 15.5(13) | 12.5(11) | -0.8(9) | -0.3(9) | 0(10) |
| C14 | 30.6(19) | 27.6(18) | 15.3(14) | -1.2(12) | -0.6(11) | -9.1(15) |
| C54 | 37(2) | 21.9(15) | 16.6(14) | 1.6(11) | -0.4(12) | 7.8(15) |
| C48 | 18.4(15) | 18.7(14) | 19.5(13) | 1.6(10) | -0.2(10) | -0.1(12) |
| C3 | 29.1(17) | 24.7(17) | 18.2(14) | 0.6(11) | 1.5(11) | -4.8(14) |
| C43 | 22.8(17) | 21(16) | 27.4(15) | 5.9(12) | -6(12) | -7.1(13) |
| C22 | 42(2) | 28.7(18) | 15(13) | 1.3(11) | 0.2(12) | 15.4(16) |
| C0AA | 27.4(17) | 35.1(19) | 21(14) | 4.2(12) | 0(11) | 12.2(15) |
| C9 | 52(2) | 24.4(17) | 13.5(13) | 2.8(11) | 2.1(13) | 14.7(16) |
| C20 | 35.3(19) | 30.8(18) | 17.2(14) | 0(12) | -2(12) | -11.3(16) |
| C51 | 48(2) | 20.8(16) | 14.2(13) | 1.1(11) | -0.7(12) | 11.4(16) |
| C6 | 32.2(18) | 36.1(19) | 13.6(13) | 1.9(12) | 1.2(11) | -15.4(16) |
| C52 | 58(3) | 22.3(16) | 12.8(13) | 0.9(11) | 1(13) | 13.6(16) |
| C23 | 68(3) | 31(2) | 13.9(14) | 0(12) | -1.8(15) | 25(2) |
| C21 | 64(3) | 68(3) | 16.5(16) | -4.1(16) | 4.1(16) | -44(3) |
| C8 | 74(4) | 73(3) | 20.2(17) | -7.8(18) | 1.9(18) | -50(3) |
| C1AA | 46(4) | 47(4) | 79(5) | -9(3) | -11(3) | -2(3) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å |
|---|---|---|---|---|---|
| C60 | C10 | 1.371(5) | N8 | C22 | 1.341(4) |
| C60 | C23 | 1.386(4) | N8 | C23 | 1.331(4) |
| O2W | Ni2 | 2.083(2) | C53 | C10 | 1.499(4) |
| O4W | C49 | 1.258(4) | C53 | C54 | 1.386(5) |
| O3W | C49 | 1.260(4) | C53 | C52 | 1.383(5) |
| O8W | C73 | 1.233(4) | O | Ni13 | 2.066(2) |
| O5W | C73 | 1.277(4) | O | C42 | 1.253(4) |
| C73 | C | 1.526(4) | N4 | C41 | 1.469(4) |
| C49 | C0AA | 1.521(5) | C7 | C54 | 1.481(3) |
| C | C43 | 1.528(5) | C7 | C6 | 1.373(5) |
| O16W | C1AA | 1.395(8) | C7 | C8 | 1.387(5) |
| Ni1 | N3 | 2.113(2) | C5 | C72 | 1.481(3) |
| Ni1 | O23 | 2.031(2) | C5 | C14 | 1.395(5) |
| Ni1 | O4 | 2.074(2) | C5 | C3 | 1.390(5) |
| Ni1 | N1 | 2.131(2) | C10 | C9 | 1.376(5) |
| Ni1 | O1 | 2.066(2) | N | C46 | 1.479(4) |
| Ni1 | N | 2.082(3) | C45 | C46 | 1.529(4) |
| Ni2 | O1 | 2.041(2) | C42 | C41 | 1.541(4) |
| Ni2 | N2 | 2.110(2) | C544 | N24 | 1.335(4) |
| Ni2 | O2 | 2.056(2) | C544 | C54 | 1.388(4) |
| Ni2 | N8 | 2.138(2) | C1 | C14 | 1.381(4) |
| Ni2 | N4 | 2.071(3) | C41 | C43 | 1.541(4) |
| N3 | C20 | 1.335(4) | C2 | C3 | 1.386(4) |
| N3 | C21 | 1.331(5) | C46 | C48 | 1.538(4) |
| O23 | C45 | 1.265(4) | C48 | C0AA | 1.514(4) |
| O1 | C42 | 1.260(4) | C22 | C9 | 1.387(4) |
| N2 | C5442 | 1.335(4) | C20 | C6 | 1.381(4) |
| N2 | C512 | 1.335(4) | C51 | N24 | 1.335(4) |
| N1 | C1 | 1.340(4) | C51 | C52 | 1.385(4) |
| N1 | C2 | 1.335(4) | C21 | C8 | 1.397(5) |
| O2 | C45 | 1.251(4) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ |
|---|---|---|---|---|---|---|---|
| C60 | C10 | C53 | 120.9(3) | O | C42 | O1 | 124.8(3) |
| C60 | C10 | C9 | 116.7(3) | O | C42 | C41 | 117.5(3) |
| O2W | Ni2 | N2 | 87.92(10) | N4 | Ni2 | O2W | 98.39(10) |
| O2W | Ni2 | N8 | 91.18(9) | N4 | Ni2 | N2 | 93.47(11) |
| O4W | C49 | O3W | 124.0(3) | N4 | Ni2 | N8 | 91.33(11) |
| O4W | C49 | C0AA | 116.0(3) | N4 | C41 | C42 | 110.2(2) |
| O3W | C49 | C0AA | 119.9(3) | N4 | C41 | C43 | 115.5(2) |
| O8W | C73 | O5W | 123.7(3) | C7 | C6 | C20 | 120.4(3) |
| O8W | C73 | C | 121.0(3) | C7 | C8 | C21 | 119.5(4) |
| O5W | C73 | C | 115.3(3) | C10 | C60 | C23 | 120.6(3) |
| C73 | C | C43 | 117.2(3) | C10 | C9 | C22 | 119.5(3) |
| C | C43 | C41 | 117.0(3) | N | Ni1 | N3 | 90.23(11) |
| N3 | Ni1 | N1 | 178.62(13) | N | Ni1 | N1 | 91.07(10) |
| N3 | C20 | C6 | 123.7(3) | N | C46 | C45 | 110.2(2) |
| N3 | C21 | C8 | 123.5(4) | N | C46 | C48 | 114.1(2) |
| O23 | Ni1 | N3 | 91.14(9) | C45 | O23 | Ni1 | 114.60(19) |
| O23 | Ni1 | O4 | 179.16(10) | C45 | O2 | Ni2 | 126.8(2) |
| O23 | Ni1 | N1 | 89.54(9) | C45 | C46 | C48 | 110.7(2) |
| O23 | Ni1 | O1 | 86.31(9) | C42 | O1 | Ni2 | 115.0(2) |
| O23 | Ni1 | N | 80.64(10) | C42 | O | Ni13 | 126.8(2) |
| O23 | C45 | C46 | 118.4(2) | C5444 | N2 | Ni2 | 121.0(2) |
| O4 | Ni1 | N3 | 88.54(10) | C1 | N1 | Ni1 | 121.5(2) |
| O4 | Ni1 | N1 | 90.76(9) | C1 | C14 | C5 | 119.9(3) |
| O4 | Ni1 | N | 100.14(10) | C41 | N4 | Ni2 | 108.80(19) |
| O1 | Ni2 | O2W | 178.08(9) | C2 | N1 | Ni1 | 121.4(2) |
| O1 | Ni2 | N2 | 90.65(9) | C2 | N1 | C1 | 117.0(2) |
| O1 | Ni2 | O2 | 86.55(9) | C2 | C3 | C5 | 119.6(3) |
| O1 | Ni2 | N8 | 90.35(9) | C46 | N | Ni1 | 108.25(18) |
| O1 | Ni2 | N4 | 80.40(10) | C14 | C5 | C74 | 121.2(3) |
| O1 | C42 | C41 | 117.7(3) | C54 | C53 | C10 | 120.2(3) |
| N2 | Ni2 | N8 | 175.20(13) | C48 | C0AA | C49 | 117.1(3) |
| N22 | C544 | C54 | 123.4(3) | C3 | C5 | C74 | 122.0(3) |
| N22 | C51 | C52 | 123.0(3) | C3 | C5 | C14 | 116.8(3) |
| N1 | C1 | C14 | 123.2(3) | C43 | C41 | C42 | 111.6(3) |
| N1 | C2 | C3 | 123.5(3) | C22 | N8 | Ni2 | 122.0(2) |
| O2 | Ni2 | O2W | 94.68(9) | C0AA | C48 | C46 | 112.2(2) |
| O2 | Ni2 | N2 | 87.82(10) | C9 | C10 | C53 | 122.4(3) |
| O2 | Ni2 | N8 | 87.55(10) | C20 | N3 | Ni1 | 122.7(2) |
| O2 | Ni2 | N4 | 166.90(10) | C514 | N2 | Ni2 | 121.9(2) |
| O2 | C45 | O23 | 124.5(3) | C514 | N2 | C5444 | 117.0(3) |
| O2 | C45 | C46 | 117.1(3) | C6 | C7 | C52 | 122.3(3) |
| N8 | C22 | C9 | 124.0(3) | C6 | C7 | C8 | 116.5(3) |
| N8 | C23 | C60 | 123.3(3) | C52 | C53 | C10 | 122.9(3) |
| C53 | C54 | C544 | 119.4(3) | C52 | C53 | C54 | 116.9(3) |
| C53 | C52 | C51 | 120.1(3) | C23 | N8 | Ni2 | 121.8(2) |
| O1 | Ni1 | N3 | 89.30(11) | C23 | N8 | C22 | 115.8(3) |
| O1 | Ni1 | O4 | 92.90(9) | C21 | N3 | Ni1 | 120.7(2) |
| O1 | Ni1 | N1 | 89.54(10) | C21 | N3 | C20 | 116.2(3) |
| O1 | Ni1 | N | 166.93(10) | C8 | C7 | C52 | 121.2(3) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H60 | 5705 | 7039 | 4068 | 48 |
| HB | 152 | 7289 | 9569 | 35 |
| HA | -828 | 6596 | 9492 | 35 |
| H16 | 1496 | 6573 | 12999 | 60 |
| H4C | 3788 | 6618 | 7798 | 21 |
| H4D | 3270 | 6806 | 8995 | 21 |
| HD | 8750 | 10409 | 7895 | 21 |
| HC | 8215 | 10204 | 6696 | 21 |
| H54 | 5583 | 7010 | 290 | 30 |
| H1 | 10612 | 10028 | 9640 | 29 |
| H41 | 1968 | 7026 | 6869 | 22 |
| H2 | 8352 | 8270 | 9609 | 26 |
| H46 | 6916 | 10019 | 8810 | 18 |
| H14 | 10711 | 10033 | 11674 | 29 |
| H54A | 5648 | 7013 | 2332 | 30 |
| H48A | 4735 | 10233 | 7802 | 23 |
| H48B | 5852 | 10855 | 7526 | 23 |
| H3 | 8320 | 8239 | 11646 | 29 |
| H43B | -151 | 6691 | 7643 | 29 |
| H43A | 1010 | 6138 | 8135 | 29 |
| H22 | 3520 | 8817 | 6119 | 34 |
| H0AA | 5446 | 9687 | 5971 | 33 |
| H0AB | 6315 | 10395 | 5690 | 33 |
| H9 | 3709 | 8925 | 4098 | 36 |
| H20 | 11160 | 9804 | 5497 | 33 |
| H51 | 3879 | 8912 | 204 | 33 |
| H6 | 11172 | 9829 | 3470 | 33 |
| H52 | 3932 | 8978 | 2238 | 37 |
| H23 | 5561 | 7002 | 6094 | 45 |
| H21 | 8024 | 8420 | 5484 | 59 |
| H8 | 7820 | 8481 | 3441 | 67 |
| H1AB | 1166 | 7838 | 12888 | 86 |
| H1AC | 1423 | 7699 | 14266 | 86 |
| H1AA | 113 | 7320 | 13585 | 86 |
| H1WB | 7810(5) | 5810(3) | 7200(5) | 86 |
| H1WA | 6390(4) | 5980(3) | 7120(5) | 86 |
| H2WA | 6630(5) | 7020(15) | 7920(5) | 86 |
| H2WB | 7220(4) | 7690(2) | 7890(5) | 86 |
| H6WA | 12450(7) | 11050(3) | 7620(3) | 86 |
| H6WB | 11580(5) | 11160(3) | 8500(5) | 86 |
| H7WB | 350(3) | 11480(4) | 4830(5) | 86 |
| H7WA | 1830(5) | 11230(3) | 4980(4) | 86 |
| H11A | 4040(5) | 5250(3) | 6540(5) | 86 |
| H11B | 2720(4) | 5610(4) | 6370(5) | 86 |
| H12B | 3130(7) | 5490(3) | 9470(4) | 86 |
| H12A | 3350(7) | 5230(3) | 8390(2) | 86 |
| H14B | -1720(7) | 11340(2) | 5500(5) | 86 |
| H14A | -670(3) | 10980(4) | 4810(5) | 86 |
| H4A | 12320(3) | 9292(18) | 7770(5) | 86 |
| H4B | 11790(4) | 9960(16) | 7860(5) | 86 |
| H13B | 6740(6) | 5520(3) | 10210(3) | 86 |
| H13A | 5600(2) | 5360(4) | 9430(5) | 86 |
[RSC Journal Format]
Experimental
Single crystals of C15.39H25.53N3NiO8.89 [NiGlubipy] were recrystallised from [solvents] mounted in inert oil and transferred to the cold gas stream of the diffractometer.
Crystal structure determination of [NiGlubipy]
Crystal Data. C15.39H25.53N3NiO8.89, M =453.41, Monoclinic, a = 9.2879(12) Å, b = 18.850(2) Å, c = 11.3502(14) Å, β = 90.899(2)°, U = 1986.9(4) Å3, T = 150, space group P21 (no. 4), Z = 4, μ(Mo-Kα) = 0.951, 24648 reflections measured, 24648 unique (Rint = 0.0000) which were used in all calculations. The final wR(F2) was 0.1391 (all data).
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