ndmnt_new_0m

Table 1 Crystal data and structure refinement for ndmnt_new_0m.
Identification code ndmnt_new_0m
Empirical formula C28.11N14.04Na5NdS8
Formula weight 1049.86
Temperature/K 100.00
Crystal system monoclinic
Space group C2/c
a/Å 36.2857(17)
b/Å 13.7022(6)
c/Å 19.4470(9)
α/° 90
β/° 108.918(2)
γ/° 90
Volume/Å3 9146.6(7)
Z 8
ρcalcg/cm3 1.525
μ/mm‑1 1.586
F(000) 4079.0
Crystal size/mm3 0.21 × 0.19 × 0.179
Radiation MoKα (λ = 0.71073)
2Θ range for data collection/° 4.638 to 80.618
Index ranges -65 ≤ h ≤ 66, -24 ≤ k ≤ 24, -35 ≤ l ≤ 35
Reflections collected 169752
Independent reflections 28829 [Rint = 0.0751, Rsigma = 0.0477]
Data/restraints/parameters 28829/0/579
Goodness-of-fit on F2 1.036
Final R indexes [I>=2σ (I)] R1 = 0.0398, wR2 = 0.0944
Final R indexes [all data] R1 = 0.0543, wR2 = 0.1035
Largest diff. peak/hole / e Å-3 1.42/-2.22

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for ndmnt_new_0m. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Nd016234.6(2)7615.3(2)5762.0(2)14.28(2)
S36497.4(2)7828.3(3)4520.3(2)19.81(7)
S14211.6(2)11107.0(3)3608.1(2)18.33(6)
S24130.3(2)10858.1(3)5284.3(2)21.95(7)
S76904.0(2)11103.5(3)1259.3(2)18.69(6)
S46796.0(2)6048.4(3)5779.7(2)21.98(7)
S86579.7(2)12509.1(3)2334.7(2)19.58(7)
S64090.6(2)3899.5(3)3548.7(2)20.42(7)
S54394.0(2)3449.1(4)5322.4(3)36.19(13)
Na38282.9(2)5064.7(6)5102.8(4)24.90(14)
Na15009.1(3)7354.3(6)3436.6(5)24.63(14)
Na57648.1(2)7764.5(6)2980.0(4)24.48(14)
Na2A5211.3(5)7388.1(11)6214.2(11)29.1(3)
N64535.4(6)6337.0(14)3729.9(11)35.2(4)
N24708.4(5)8574.9(13)5658.9(10)29.7(3)
N37245.3(6)7354.3(14)3681.5(11)30.8(3)
N14791.9(5)8850.3(12)3781.1(9)26.9(3)
Na4B5937.2(6)6296.0(15)3578.6(11)36.4(4)
C56895.9(5)7075.9(13)4628.6(9)19.9(2)
C77095.0(5)7223.1(14)4113.1(10)23.1(3)
N86701.3(6)10694.0(17)3762.0(10)37.7(4)
N47617.7(6)5374.6(16)5092.1(11)37.1(4)
C34631.0(5)9450.6(12)3987.4(9)20.7(3)
N54804.8(5)5967.5(14)5792.8(10)30.1(3)
N00P8480.1(7)3612.2(17)4602.4(15)47.7(5)
C24380.8(5)10077.4(12)4899.9(9)19.0(2)
C44560.2(5)9246.3(13)5322.2(10)22.5(3)
N00S5496.8(7)7873(2)2863.7(11)43.3(5)
C87351.8(6)5801.4(15)5128.7(11)26.8(3)
C94453.4(5)4563.7(12)4945.6(9)19.8(2)
C124440.4(6)5631.0(13)3952.3(10)25.4(3)
C14419.7(4)10185.1(11)4223.9(8)17.8(2)
Na4A6261.1(6)5718.4(18)4292.3(13)46.7(5)
C67018.9(5)6355.2(13)5140.6(9)21.1(3)
N77202.0(8)9076.3(17)2539.4(13)45.7(5)
C114649.9(5)5333.1(14)5419.6(10)23.4(3)
C104334.9(5)4729.3(11)4210.3(9)19.3(2)
C166731.2(6)10955.1(14)3220.3(10)25.4(3)
C136880.9(5)10740.8(12)2098.8(8)19.1(2)
C146744.1(5)11320.1(12)2538.1(8)18.8(2)
C157049.4(6)9813.6(15)2355.0(11)28.6(3)
N0167339.3(7)6999(2)1778.6(15)52.5(6)
C0175748.3(9)8335(3)2838.2(14)52.0(7)
C0188586.2(12)3149(4)4245(3)89.2(17)
C0197250.8(9)6839(2)1174.6(17)50.5(7)
C01B6919.2(13)5158(3)2652(2)69.2(11)
C01D6649(3)5425(7)2950(5)65(3)
C01E6072.2(15)8945(5)2806(3)135(3)
C01F7132.3(16)6620(3)391(2)85.5(15)
N01H50007754(4)7500110(3)
C01L50008560(4)750091(2)
C01O8712(3)2485(8)3761(8)256(8)
N126190.5(18)3986(5)4258(4)68.8(19)
N96110(2)4639(5)3887(4)68.3(17)
C176074.7(19)3811(5)3805(4)46.6(12)
C216021(2)2730(6)3687(5)48.3(14)
C286093.7(15)3258(6)3945(3)41.6(11)
C305962(2)2349(5)3550(4)44.2(14)
N106326.0(15)6247(4)2773(3)45.4(10)
C226575(2)5787(5)2721(4)40.2(12)
N256426(2)5652(7)3212(5)91(3)
C2050009618(4)7500181(6)
C1850005307(3)250061.7(13)
N115224.2(17)5836(4)2808(3)55.1(14)
C195357(2)4672(6)2666(3)59.8(19)
Na2B5211.6(8)7341(2)5898.0(18)23.4(5)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for ndmnt_new_0m. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Nd0115.10(3)14.15(3)14.31(3)-0.35(2)5.76(2)0.29(2)
S321.01(15)22.10(16)18.84(15)2.56(13)9.94(12)4.08(13)
S120.85(15)17.21(14)17.66(14)-0.01(11)7.27(12)2.63(12)
S225.20(17)23.22(17)19.78(16)4.55(13)10.53(13)8.02(14)
S720.29(15)18.80(15)16.94(14)-0.08(12)5.99(12)1.58(12)
S426.35(18)20.08(16)22.89(17)3.18(13)12.64(14)5.42(14)
S825.20(17)18.33(15)15.77(14)0.00(11)7.41(13)0.37(12)
S625.16(17)18.38(15)18.45(15)0.49(12)8.07(13)-3.40(13)
S534.8(2)38.1(3)24.4(2)13.17(18)-5.97(17)-21.1(2)
Na331.2(4)23.5(3)23.0(3)5.4(3)13.0(3)4.2(3)
Na130.7(4)20.2(3)27.9(4)4.8(3)16.3(3)6.0(3)
Na524.3(3)25.4(3)26.5(3)6.5(3)12.0(3)7.1(3)
Na2A22.7(6)18.3(5)43.1(9)0.5(6)6.4(7)-0.1(4)
N645.5(10)25.2(7)33.8(9)4.9(7)11.2(8)-9.6(7)
N230.4(7)26.0(7)34.2(8)9.7(6)12.4(6)8.7(6)
N330.7(8)35.0(8)33.3(8)4.9(7)19.7(7)5.7(6)
N130.1(7)23.2(6)27.1(7)-3.2(5)9.0(6)5.9(5)
Na4B36.0(9)37.1(9)41.3(10)-5.9(8)19.7(8)-3.3(8)
C520.7(6)22.2(6)19.5(6)0.0(5)10.3(5)1.8(5)
C721.4(6)26.5(7)23.7(7)1.3(6)10.5(5)2.9(5)
N845.6(10)44.0(10)28.2(8)16.0(8)18.5(8)10.5(9)
N437.1(9)41.6(10)38.8(9)9.9(8)21.1(8)17.9(8)
C322.5(6)17.9(6)21.3(6)-0.9(5)6.6(5)1.9(5)
N528.6(7)30.7(8)31.2(8)-7.0(6)9.9(6)-7.3(6)
N00P48.4(12)34.6(10)59.9(15)-5.6(10)17.3(11)5.2(9)
C219.5(6)17.4(6)20.5(6)2.2(5)7.0(5)2.5(5)
C422.5(6)20.8(6)25.2(7)3.4(5)9.3(5)3.7(5)
N00S38.9(10)66.0(15)27.6(8)8.5(9)14.5(8)3.0(10)
C828.7(8)28.2(8)27.3(8)3.6(6)14.2(6)7.6(6)
C919.2(6)19.6(6)20.8(6)-0.8(5)6.9(5)-3.4(5)
C1229.5(8)19.9(7)25.1(7)2.9(6)6.4(6)-3.1(6)
C118.2(5)15.9(5)19.5(6)-1.7(4)6.4(5)1.4(4)
Na4A36.6(10)54.7(13)54.2(13)-30.3(11)22.0(9)-14.8(9)
C622.2(6)22.3(6)21.1(6)0.2(5)10.3(5)4.2(5)
N759.7(14)37.8(10)41.2(11)16.5(9)18.7(10)25.0(10)
C1121.6(6)24.9(7)25.1(7)-2.7(6)9.4(6)-3.4(5)
C1021.8(6)15.5(5)21.5(6)1.2(5)8.4(5)-1.5(5)
C1626.8(7)28.8(8)21.8(7)6.9(6)9.6(6)4.7(6)
C1319.0(6)18.8(6)18.3(6)3.5(5)4.6(5)1.6(5)
C1419.7(6)20.0(6)16.0(5)4.2(5)4.9(5)0.8(5)
C1533.5(9)26.9(8)26.5(8)7.0(6)11.1(7)9.0(7)
N01642.8(12)56.2(15)47.2(13)-8.6(11)-1.1(10)11.7(11)
C01750.6(15)67.4(19)26.5(10)14.5(11)-3.3(10)-13.3(14)
C01856(2)80(3)144(4)-60(3)51(3)-9.1(19)
C01948.0(14)46.4(14)49.2(15)-8.2(12)4.9(12)13.6(12)
C01B87(3)50.8(18)92(3)-25.5(18)59(2)-18.1(18)
C01D88(7)65(5)59(5)-37(4)48(5)-41(5)
C01E92(3)170(5)87(3)88(4)-48(3)-86(4)
C01F120(4)72(3)48.0(19)-15.8(18)4(2)36(3)
N01H158(6)45(2)66(3)0-47(4)0
C01L198(8)42(2)49(3)060(4)0
C01O159(8)259(12)412(17)-239(12)180(10)-41(7)
N1249(3)60(4)86(5)-28(4)6(3)6(3)
N983(4)46(3)90(5)5(3)47(4)14(3)
C1745(3)46(3)55(4)8(3)25(3)9(3)
C2144(3)45(4)62(5)4(3)26(3)2(3)
C2829(2)50(3)46(3)1(3)12.2(19)8(2)
C3045(3)36(3)59(4)-12(3)26(3)-7(2)
N1042(2)55(3)43(2)-14(2)18.1(19)-8(2)
C2247(3)37(3)42(3)-10(2)23(3)-11(2)
N2582(5)117(6)97(5)-78(5)60(4)-50(5)
C20420(20)33(3)180(9)0227(12)0
C1864(3)27.6(16)72(3)0-8(2)0
N1176(3)45(2)63(3)-24(2)47(3)-29(2)
C1961(4)85(5)39(3)25(3)24(3)36(4)
Na2B19.8(10)16.2(10)33.7(14)-0.5(11)7.7(11)0.7(7)

 

Table 4 Bond Lengths for ndmnt_new_0m.
AtomAtomLength/Å AtomAtomLength/Å
Nd01S32.8840(4) Na4BN92.380(7)
Nd01S112.9110(4) Na4BN102.425(5)
Nd01S212.9193(4) Na4BN252.290(7)
Nd01S722.8971(4) Na4BN112.612(6)
Nd01S42.9521(4) C5C71.427(2)
Nd01S822.9100(4) C5Na4A2.866(3)
Nd01S632.9196(4) C5C61.370(2)
Nd01S532.9425(5) N8C161.150(2)
Nd01Na544.0326(8) N4C81.150(2)
Nd01Na2A4.0958(17) C3C11.429(2)
Nd01Na4A3.887(2) N5C111.155(2)
Nd01Na2B3.825(3) N5Na2B2.359(3)
S3Na343.0214(10) N00PC0181.098(4)
S3Na4B3.079(2) C2C41.431(2)
S3C51.7320(17) C2C11.375(2)
S3Na4A3.007(2) N00SC0171.126(4)
S1C11.7359(16) C8C61.433(2)
S1Na2B12.919(3) C9C111.429(2)
S2Na353.1713(10) C9C101.372(2)
S2C21.7232(16) C12C101.432(2)
S7Na362.8875(8) Na4AC62.846(3)
S7Na562.9071(9) Na4AN122.386(8)
S7C131.7343(16) Na4AN91.683(7)
S4Na543.0622(10) Na4AC172.788(8)
S4Na4A2.949(2) Na4AN252.364(7)
S4C61.7400(17) N7C151.152(3)
S8Na563.0758(9) C16C141.433(2)
S8C141.7359(16) C13C141.372(2)
S6C101.7304(17) C13C151.428(2)
S6Na2B32.948(3) N016C0191.134(4)
S5Na132.8876(10) C017C01E1.459(5)
S5C91.7374(17) C018C01O1.485(7)
S5Na4A32.944(2) C019C01F1.474(5)
S5Na2B33.325(3) C01BC01D1.340(10)
Na3N842.4239(19) C01BC221.556(8)
Na3N42.444(2) C01DN101.582(13)
Na3N00P2.423(2) C01DC220.663(11)
Na1Na173.6221(17) C01DN251.133(11)
Na1N62.420(2) N01HC01L1.105(7)
Na1N12.3693(17) C01LC201.449(8)
Na1Na4B3.594(2) N12N91.127(10)
Na1N00S2.481(2) N12C170.878(9)
Na1N00S72.694(2) N12C281.162(9)
Na1N112.655(5) N9C171.147(10)
Na5N32.3676(19) N9C281.897(10)
Na5N72.384(2) C17C211.501(10)
Na5N0162.473(3) C17C280.800(8)
Na2AN22.421(2) C21C280.871(9)
Na2AN52.419(2) C21C300.594(8)
Na2AN01H2.887(2) C28C301.460(9)
Na2ANa2B0.619(3) N10C221.135(9)
N6C121.157(2) N10N251.151(11)
N2C41.156(2) C22N251.257(10)
N2Na2B2.421(3) C18C1870.000000(6)
N3C71.154(2) C18N111.109(5)
N1C31.154(2) C18N1171.109(5)
Na4BN00S2.777(3) C18C1971.506(6)
Na4BNa4A1.696(4) N11N1171.679(12)
Na4BC0173.116(4)    

11-X,2-Y,1-Z; 2+X,2-Y,1/2+Z; 31-X,1-Y,1-Z; 43/2-X,3/2-Y,1-Z; 5-1/2+X,1/2+Y,+Z; 63/2-X,1/2+Y,1/2-Z; 71-X,+Y,1/2-Z

 

Table 5 Bond Angles for ndmnt_new_0m.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
S3Nd01S11132.182(12) N11Na4BNa147.48(11)
S3Nd01S2162.768(12) N11Na4BN00S66.32(15)
S3Nd01S7275.478(12) N11Na4BC01785.58(15)
S3Nd01S470.682(12) S3C5Na4A77.36(8)
S3Nd01S82137.688(13) C7C5S3115.03(13)
S3Nd01S63138.498(13) C7C5Na4A118.93(13)
S3Nd01S5380.795(15) C6C5S3125.43(12)
S3Nd01Na5488.895(14) C6C5C7119.49(15)
S3Nd01Na2A139.14(3) C6C5Na4A75.32(12)
S3Nd01Na4A50.09(4) N3C7C5177.8(2)
S3Nd01Na2B131.27(5) C16N8Na34170.37(18)
S11Nd01S2170.962(12) C8N4Na3159.0(2)
S11Nd01S4155.277(12) N1C3C1178.0(2)
S11Nd01S6382.620(12) C11N5Na2A159.66(17)
S11Nd01S53101.069(17) C11N5Na2B144.92(18)
S11Nd01Na54114.160(15) Na2BN5Na2A14.81(7)
S11Nd01Na2A44.66(2) C018N00PNa3159.7(4)
S11Nd01Na4A149.46(3) C4C2S2116.80(12)
S11Nd01Na2B49.10(4) C1C2S2125.46(12)
S21Nd01S4133.212(12) C1C2C4117.74(14)
S21Nd01S63132.058(13) N2C4C2179.2(2)
S21Nd01S5377.560(14) Na1N00SNa11088.74(8)
S21Nd01Na54130.919(15) Na110N00SNa4B111.78(11)
S21Nd01Na2A88.06(3) Na1N00SNa4B86.04(8)
S21Nd01Na4A94.62(4) C017N00SNa110115.00(18)
S21Nd01Na2B83.54(5) C017N00SNa1152.6(3)
S72Nd01S1190.891(12) C017N00SNa4B96.7(2)
S72Nd01S2186.574(13) N4C8C6177.2(2)
S72Nd01S486.339(13) C11C9S5118.72(13)
S72Nd01S8269.886(12) C10C9S5123.03(13)
S72Nd01S63134.222(12) C10C9C11118.19(15)
S72Nd01S53155.617(13) N6C12C10177.0(2)
S72Nd01Na5446.093(14) C3C1S1116.70(12)
S72Nd01Na2A134.00(3) C2C1S1125.54(12)
S72Nd01Na4A115.64(3) C2C1C3117.67(14)
S72Nd01Na2B139.81(5) S3Na4ANd0147.36(3)
S4Nd01Na5449.067(15) S4Na4ANd0148.83(3)
S4Nd01Na2A127.76(2) S4Na4AS369.05(4)
S4Nd01Na4A48.77(4) S53Na4ANd0148.65(3)
S4Nd01Na2B127.53(4) S53Na4AS378.76(6)
S82Nd01S1172.626(12) S53Na4AS491.14(6)
S82Nd01S21135.878(12) Na4BNa4ANd0196.54(11)
S82Nd01S483.394(12) Na4BNa4AS376.16(11)
S82Nd01S6364.914(12) Na4BNa4AS4142.39(13)
S82Nd01S53133.920(13) Na4BNa4AS5367.98(10)
S82Nd01Na5449.415(14) Na4BNa4AC5100.15(13)
S82Nd01Na2A83.16(3) Na4BNa4AC6127.89(14)
S82Nd01Na4A128.96(4) Na4BNa4AN12113.7(2)
S82Nd01Na2B91.03(5) Na4BNa4AC1797.58(18)
S63Nd01S481.819(13) Na4BNa4AN2566.3(3)
S63Nd01S5369.014(13) C5Na4ANd0166.92(5)
S63Nd01Na5496.098(15) C5Na4AS334.19(4)
S63Nd01Na2A46.99(2) C5Na4AS456.77(5)
S63Nd01Na4A88.41(4) C5Na4AS53110.23(8)
S63Nd01Na2B49.64(5) C6Na4ANd0167.57(5)
S53Nd01S491.121(17) C6Na4AS356.23(5)
S53Nd01Na54139.829(18) C6Na4AS434.88(4)
S53Nd01Na2A64.54(3) C6Na4AS53116.21(7)
S53Nd01Na4A48.69(3) C6Na4AC527.75(5)
S53Nd01Na2B57.08(5) N12Na4ANd01131.1(2)
Na54Nd01Na2A131.53(3) N12Na4AS3169.54(19)
Na4ANd01Na5495.75(4) N12Na4AS4102.1(2)
Na4ANd01Na2A110.32(4) N12Na4AS53107.71(19)
Na2BNd01Na54138.83(5) N12Na4AC5136.30(18)
Na2BNd01Na2A8.06(5) N12Na4AC6113.32(19)
Na2BNd01Na4A103.95(6) N12Na4AC1717.4(2)
Nd01S3Na3491.513(18) N9Na4ANd01148.2(2)
Nd01S3Na4B95.47(4) N9Na4AS3161.5(3)
Nd01S3Na4A82.55(4) N9Na4AS4127.3(3)
Na34S3Na4B150.14(5) N9Na4AS53107.0(2)
C5S3Nd01109.12(6) N9Na4ANa4B89.6(3)
C5S3Na34113.27(6) N9Na4AC5142.5(2)
C5S3Na4B91.75(7) N9Na4AC6130.4(3)
C5S3Na4A68.44(7) N9Na4AN1225.4(3)
Na4AS3Na34174.03(5) N9Na4AC178.1(3)
Na4AS3Na4B32.33(6) N9Na4AN2571.8(3)
Nd011S1Na2B181.98(6) C17Na4ANd01144.67(15)
C1S1Nd011108.91(5) C17Na4AS3167.85(16)
C1S1Na2B1101.43(8) C17Na4AS4119.16(18)
Nd011S2Na3587.920(18) C17Na4AS53108.84(14)
C2S2Nd011109.05(6) C17Na4AC5140.75(15)
C2S2Na35111.57(6) C17Na4AC6124.52(17)
Nd016S7Na5788.02(2) N25Na4ANd01138.8(2)
Na37S7Nd01694.03(2) N25Na4AS391.5(2)
Na37S7Na57141.17(3) N25Na4AS4127.0(2)
C13S7Nd016101.35(5) N25Na4AS53134.3(3)
C13S7Na37130.82(6) N25Na4AC579.17(17)
C13S7Na5786.27(6) N25Na4AC692.99(19)
Nd01S4Na5484.189(18) N25Na4AN1289.6(3)
Na4AS4Nd0182.40(5) N25Na4AC1776.4(2)
Na4AS4Na54155.50(6) S4C6Na4A75.79(8)
C6S4Nd01107.14(6) C5C6S4125.16(12)
C6S4Na5495.41(6) C5C6C8116.59(15)
C6S4Na4A69.32(7) C5C6Na4A76.93(12)
Nd016S8Na5784.657(19) C8C6S4118.23(13)
C14S8Nd016100.57(5) C8C6Na4A119.29(13)
C14S8Na5783.36(6) C15N7Na5167.1(2)
Nd013S6Na2B381.36(6) N5C11C9178.7(2)
C10S6Nd013108.15(5) C9C10S6125.33(12)
C10S6Na2B386.28(8) C9C10C12118.61(15)
Nd013S5Na4A382.66(4) C12C10S6115.92(13)
Nd013S5Na2B374.93(5) N8C16C14176.0(2)
Na13S5Nd013127.38(3) C14C13S7123.93(12)
Na13S5Na4A3112.57(6) C14C13C15119.88(15)
Na13S5Na2B395.32(6) C15C13S7115.95(13)
C9S5Nd013107.87(6) C16C14S8115.26(13)
C9S5Na13121.71(6) C13C14S8124.63(12)
C9S5Na4A389.29(8) C13C14C16120.11(15)
C9S5Na2B381.03(8) N7C15C13175.7(2)
Na4A3S5Na2B3151.36(7) C019N016Na5161.8(3)
S34Na3S2858.365(19) N00SC017Na4B62.3(2)
S79Na3S3473.53(2) N00SC017C01E179.4(5)
S79Na3S2882.18(2) C01EC017Na4B118.2(3)
N84Na3S34105.21(6) N00PC018C01O176.9(6)
N84Na3S28108.05(6) N016C019C01F179.2(5)
N84Na3S79167.44(6) C01DC01BC2225.1(4)
N84Na3N479.28(7) C01BC01DN10134.0(8)
N4Na3S3491.04(6) C22C01DC01B96.0(12)
N4Na3S28149.38(6) C22C01DN1037.9(11)
N4Na3S7988.22(5) C22C01DN2584.5(16)
N00PNa3S34142.49(7) N25C01DC01B179.0(10)
N00PNa3S2885.66(7) N25C01DN1046.6(7)
N00PNa3S7992.79(7) C01LN01HNa2A99.99(10)
N00PNa3N8495.20(9) N01HC01LC20180.0
N00PNa3N4123.96(9) N9N12Na4A39.8(5)
S53Na1Na110127.20(4) N9N12C28112.0(9)
S53Na1Na4B49.58(4) C17N12Na4A108.2(9)
N6Na1S5388.92(6) C17N12N968.5(9)
N6Na1Na110117.02(6) C17N12C2843.5(6)
N6Na1Na4B117.96(7) C28N12Na4A151.6(7)
N6Na1N00S1093.05(8) Na4AN9Na4B45.44(19)
N6Na1N00S159.24(9) Na4AN9C28149.4(5)
N6Na1N1189.68(11) N12N9Na4B155.7(6)
N1Na1S53108.76(5) N12N9Na4A114.8(7)
N1Na1Na110112.65(5) N12N9C1745.4(5)
N1Na1N696.03(7) N12N9C2834.6(4)
N1Na1Na4B135.77(6) C17N9Na4B154.2(7)
N1Na1N00S103.31(8) C17N9Na4A160.0(8)
N1Na1N00S1081.34(7) C17N9C2810.8(5)
N1Na1N11169.23(14) C28N9Na4B162.9(5)
Na4BNa1Na11077.78(4) N12C17Na4A54.4(7)
N00SNa1S5391.92(6) N12C17N966.1(8)
N00S10Na1S53169.46(6) N12C17C21114.7(9)
N00S10Na1Na11043.23(5) N9C17Na4A11.9(5)
N00SNa1Na11048.04(6) N9C17C21178.9(10)
N00SNa1Na4B50.43(7) C21C17Na4A169.0(5)
N00S10Na1Na4B120.98(6) C28C17Na4A141.9(9)
N00SNa1N00S1082.60(8) C28C17N1287.5(10)
N00SNa1N1170.04(12) C28C17N9153.5(12)
N11Na1S5380.39(14) C28C17C2127.3(6)
N11Na1Na11056.58(13) C28C21C1724.9(6)
N11Na1Na4B46.47(13) C30C21C17161.0(16)
N11Na1N00S1089.26(15) C30C21C28170.8(17)
S79Na5Nd01445.891(14) N12C28N933.4(5)
S79Na5S4484.16(2) N12C28C30178.5(6)
S79Na5S8967.48(2) C17C28N1249.0(8)
S44Na5Nd01446.743(14) C17C28N915.6(7)
S44Na5S8978.88(2) C17C28C21127.8(11)
S89Na5Nd01445.930(14) C17C28C30130.5(10)
N3Na5Nd014107.87(6) C21C28N12176.7(11)
N3Na5S7982.46(5) C21C28N9143.4(8)
N3Na5S4492.54(6) C21C28C303.7(7)
N3Na5S89149.32(6) C30C28N9146.1(6)
N3Na5N784.96(8) C21C30C285.5(10)
N3Na5N016105.57(9) C01DN10Na4B115.1(4)
N7Na5Nd014138.34(8) C22N10Na4B136.2(6)
N7Na5S79167.28(7) C22N10C01D21.1(4)
N7Na5S4494.57(7) C22N10N2566.7(6)
N7Na5S89124.77(7) N25N10Na4B69.5(4)
N7Na5N01686.18(9) N25N10C01D45.7(5)
N016Na5Nd014125.23(6) C01DC22C01B58.9(11)
N016Na5S7998.97(7) C01DC22N10121.0(14)
N016Na5S44161.86(8) C01DC22N2563.8(12)
N016Na5S8985.79(7) N10C22C01B179.7(9)
N2Na2ANd01117.24(7) N10C22N2557.2(6)
N2Na2AN01H84.06(9) N25C22C01B122.7(8)
N5Na2ANd01118.95(7) Na4BN25Na4A42.69(13)
N5Na2AN295.78(9) C01DN25Na4B170.2(11)
N5Na2AN01H97.42(11) C01DN25Na4A146.5(10)
N01HNa2ANd01133.37(6) C01DN25N1087.7(8)
Na2BNa2ANd0160.0(3) C01DN25C2231.7(6)
Na2BNa2AN282.6(4) N10N25Na4B82.5(6)
Na2BNa2AN577.1(4) N10N25Na4A121.5(6)
Na2BNa2AN01H164.9(4) N10N25C2256.0(6)
C12N6Na1152.89(19) C22N25Na4B138.5(9)
C4N2Na2A158.77(16) C22N25Na4A165.0(5)
C4N2Na2B148.03(17) C1810C18N11100(10)
Na2BN2Na2A14.68(7) C1810C18N110(10)
C7N3Na5169.07(19) C1810C18C19100(10)
C3N1Na1165.36(16) N11C18N111098.4(8)
S3Na4BNa1101.07(6) N1110C18C191080.3(5)
S3Na4BC01770.56(7) N11C18C1910157.3(3)
N00SNa4BS385.93(8) Na4BN11Na186.05(15)
N00SNa4BNa143.53(5) C18N11Na1119.2(4)
N00SNa4BC01721.02(7) C1810N11Na1119.2(4)
Na4ANa4BS371.51(10) C18N11Na4B152.2(5)
Na4ANa4BNa1129.39(11) C1810N11Na4B152.2(5)
Na4ANa4BN00S155.00(14) C1810N11C180.0(3)
Na4ANa4BC017141.89(13) C1810N11N111040.8(4)
Na4ANa4BN945.0(2) C18N11N111040.8(4)
Na4ANa4BN1096.99(18) N1110N11Na188.1(2)
Na4ANa4BN2571.0(3) N1110N11Na4B163.7(2)
Na4ANa4BN11130.65(18) S11Na2BNd0148.91(4)
C017Na4BNa162.77(7) S11Na2BS6381.99(8)
N9Na4BS3115.6(2) S11Na2BS5392.49(8)
N9Na4BNa1124.59(18) S63Na2BNd0149.00(4)
N9Na4BN00S158.4(2) S63Na2BS5363.60(6)
N9Na4BC017166.5(2) S53Na2BNd0147.98(4)
N9Na4BN1088.6(2) Na2ANa2BNd01111.9(4)
N9Na4BN1192.6(2) Na2ANa2BS1180.1(3)
N10Na4BS389.59(13) Na2ANa2BS6388.6(4)
N10Na4BNa1133.50(16) Na2ANa2BS53152.1(4)
N10Na4BN00S93.38(17) Na2ANa2BN282.7(3)
N10Na4BC01779.24(17) Na2ANa2BN588.1(4)
N10Na4BN11107.35(17) N2Na2BNd01127.34(11)
N25Na4BS391.13(17) N2Na2BS1188.28(10)
N25Na4BNa1158.7(3) N2Na2BS63167.96(14)
N25Na4BN00S121.4(3) N2Na2BS53124.24(13)
N25Na4BC017106.2(3) N5Na2BNd01131.79(11)
N25Na4BN962.9(3) N5Na2BS11166.24(15)
N25Na4BN1028.1(3) N5Na2BS6390.63(10)
N25Na4BN11116.8(2) N5Na2BS5394.61(10)
N11Na4BS3147.77(14) N5Na2BN297.40(12)

11-X,2-Y,1-Z; 2+X,2-Y,1/2+Z; 31-X,1-Y,1-Z; 43/2-X,3/2-Y,1-Z; 5-1/2+X,1/2+Y,+Z; 6+X,2-Y,-1/2+Z; 73/2-X,1/2+Y,1/2-Z; 81/2+X,-1/2+Y,+Z; 93/2-X,-1/2+Y,1/2-Z; 101-X,+Y,1/2-Z

 

Table 6 Torsion Angles for ndmnt_new_0m.
ABCDAngle/˚ ABCDAngle/˚
Nd01S3C5C7-170.27(12) C6Na4AN9C2851.0(10)
Nd01S3C5Na4A73.47(6) C11C9C10S6-179.52(13)
Nd01S3C5C612.05(18) C11C9C10C124.9(2)
Nd011S1C1C3176.26(11) C15C13C14S8172.98(14)
Nd011S1C1C2-0.15(16) C15C13C14C16-6.7(3)
Nd011S2C2C4-176.44(12) C017Na4BNa4ANd0148.8(2)
Nd011S2C2C13.16(16) C017Na4BNa4AS35.75(19)
Nd012S7C13C14-32.49(15) C017Na4BNa4AS428.4(3)
Nd012S7C13C15153.27(13) C017Na4BNa4AS5389.0(2)
Nd01S4C6C5-12.30(18) C017Na4BNa4AC5-18.8(2)
Nd01S4C6C8169.41(14) C017Na4BNa4AC6-17.7(3)
Nd01S4C6Na4A-74.68(6) C017Na4BNa4AN12-170.5(3)
Nd012S8C14C16-146.62(13) C017Na4BNa4AN9-162.4(3)
Nd012S8C14C1333.65(15) C017Na4BNa4AC17-163.6(2)
Nd013S6C10C917.49(16) C017Na4BNa4AN25-92.1(3)
Nd013S6C10C12-166.83(12) C01BC01DN10Na4B-179.6(7)
Nd013S5C9C11160.94(12) C01BC01DN10C220.5(11)
Nd013S5C9C10-21.87(16) C01BC01DN10N25-178.8(12)
Nd01Na2ANa2BS11-37.92(19) C01BC01DC22N10-179.7(8)
Nd01Na2ANa2BS6344.19(16) C01BC01DC22N25-179.2(8)
Nd01Na2ANa2BS5338.6(6) C01BC22N25Na4B-179.7(4)
Nd01Na2ANa2BN2-127.4(2) C01BC22N25Na4A94(3)
Nd01Na2ANa2BN5134.9(2) C01BC22N25C01D-0.9(9)
Nd01Na4AN9Na4B101.8(5) C01BC22N25N10179.7(8)
Nd01Na4AN9N12-60.6(9) C01DC01BC22N250.9(9)
Nd01Na4AN9C17-69(2) C01DN10C22N25-0.5(15)
Nd01Na4AN9C28-64.0(11) C01DN10N25Na4B-179.3(6)
S3Na4BNa4ANd0143.08(4) C01DN10N25Na4A162.6(8)
S3Na4BNa4AS422.62(17) C01DN10N25C220.3(7)
S3Na4BNa4AS5383.29(4) C01DC22N25Na4B-178.8(11)
S3Na4BNa4AC5-24.56(5) C01DC22N25Na4A95(3)
S3Na4BNa4AC6-23.50(11) C01DC22N25N10-179.5(14)
S3Na4BNa4AN12-176.3(2) N01HNa2ANa2BNd01155.2(13)
S3Na4BNa4AN9-168.2(2) N01HNa2ANa2BS11117.3(14)
S3Na4BNa4AC17-169.40(14) N01HNa2ANa2BS63-160.6(14)
S3Na4BNa4AN25-97.9(2) N01HNa2ANa2BS53-166.2(8)
S3C5C6S40.5(2) N01HNa2ANa2BN227.8(15)
S3C5C6C8178.81(15) N01HNa2ANa2BN5-69.9(15)
S3C5C6Na4A62.35(14) N12Na4AN9Na4B162.4(6)
S3Na4AN9Na4B-39.0(8) N12Na4AN9C17-8.8(15)
S3Na4AN9N12158.6(6) N12Na4AN9C28-3.4(6)
S3Na4AN9C17149.8(14) N12N9C17Na4A-11.3(19)
S3Na4AN9C28155.2(5) N12N9C17C283.5(19)
S2C2C1S1-2.2(2) N12N9C28C17-176(2)
S2C2C1C3-178.57(13) N12N9C28C21-178.0(14)
S7C13C14S8-1.0(2) N12N9C28C30177.5(12)
S7C13C14C16179.24(14) N12C17C21C281.5(12)
S4Na4AN9Na4B171.8(3) N12C17C21C30162(4)
S4Na4AN9N129.4(8) N12C17C28N93.2(17)
S4Na4AN9C171(2) N12C17C28C21-178.6(11)
S4Na4AN9C285.9(10) N12C17C28C30178.1(9)
S5C9C10S63.3(2) N9Na4BNa4ANd01-148.8(2)
S5C9C10C12-172.30(14) N9Na4BNa4AS3168.2(2)
S53Na4AN9Na4B66.77(13) N9Na4BNa4AS4-169.2(3)
S53Na4AN9N12-95.6(6) N9Na4BNa4AS53-108.6(2)
S53Na4AN9C17-104.5(18) N9Na4BNa4AC5143.6(3)
S53Na4AN9C28-99.1(8) N9Na4BNa4AC6144.7(3)
Na34S3C5C7-69.93(14) N9Na4BNa4AN12-8.1(3)
Na34S3C5Na4A173.81(6) N9Na4BNa4AC17-1.2(3)
Na34S3C5C6112.39(15) N9Na4BNa4AN2570.3(3)
Na35S2C2C4-80.98(14) N9N12C17Na4A2.8(5)
Na35S2C2C198.62(15) N9N12C17C21-179.2(8)
Na36S7C13C14-138.04(12) N9N12C17C28-178.5(8)
Na36S7C13C1547.72(17) N9N12C28C171.6(8)
Na13S5C9C11-37.44(16) N9C17C28N12-3.2(17)
Na13S5C9C10139.75(13) N9C17C28C21178.2(16)
Na1Na4BNa4ANd01-46.20(14) N9C17C28C30175.0(15)
Na1Na4BNa4AS3-89.28(12) N9C28C30C2146(11)
Na1Na4BNa4AS4-66.7(2) C17Na4AN9Na4B171.2(18)
Na1Na4BNa4AS53-5.99(11) C17Na4AN9N128.8(15)
Na1Na4BNa4AC5-113.84(12) C17Na4AN9C285.4(13)
Na1Na4BNa4AC6-112.78(14) C17N12N9Na4B152.7(16)
Na1Na4BNa4AN1294.4(2) C17N12N9Na4A-175.8(7)
Na1Na4BNa4AN9102.6(3) C17N12N9C281.1(6)
Na1Na4BNa4AC17101.33(17) C17N12C28N9-1.6(8)
Na1Na4BNa4AN25172.8(2) C17N9C28N12176(2)
Na1N00SC017Na4B94.4(5) C17N9C28C21-2(2)
Na17N00SC017Na4B-117.9(2) C17N9C28C30-7(2)
Na56S7C13C1454.73(14) C17C21C28N90.8(7)
Na56S7C13C15-119.51(14) C17C21C28C30138(11)
Na54S4C6C5-97.87(16) C17C21C30C28-121(13)
Na54S4C6C883.84(15) C17C28C30C2144(11)
Na54S4C6Na4A-160.25(6) C21C17C28N12178.6(11)
Na56S8C14C16130.10(13) C21C17C28N9-178.2(16)
Na56S8C14C13-49.63(14) C21C17C28C30-3.3(8)
N2Na2ANa2BNd01127.4(2) C28N12N9Na4B151.6(13)
N2Na2ANa2BS1189.51(6) C28N12N9Na4A-176.9(5)
N2Na2ANa2BS63171.62(9) C28N12N9C17-1.1(6)
N2Na2ANa2BS53166.0(8) C28N12C17Na4A-178.7(6)
N2Na2ANa2BN5-97.70(10) C28N12C17N9178.5(8)
Na4BS3C5C793.33(14) C28N12C17C21-0.7(5)
Na4BS3C5Na4A-22.93(7) C28N9C17Na4A-15(3)
Na4BS3C5C6-84.35(16) C28N9C17N12-3.5(19)
Na4BNa4AN9N12-162.4(6) C28C17C21C30161(5)
Na4BNa4AN9C17-171.2(18) N10Na4BNa4ANd01130.29(14)
Na4BNa4AN9C28-165.8(8) N10Na4BNa4AS387.21(14)
Na4BN9C17Na4A-166(3) N10Na4BNa4AS4109.8(2)
Na4BN9C17N12-154.3(14) N10Na4BNa4AS53170.50(15)
Na4BN9C17C28-150.8(16) N10Na4BNa4AC562.65(15)
Na4BN9C28N12-138.1(16) N10Na4BNa4AC663.71(19)
Na4BN9C28C1746(2) N10Na4BNa4AN12-89.1(3)
Na4BN9C28C2144(2) N10Na4BNa4AN9-80.9(3)
Na4BN9C28C3039.3(19) N10Na4BNa4AC17-82.18(19)
Na4BN10C22C01D0(2) N10Na4BNa4AN25-10.7(2)
Na4BN10C22N25-0.6(7) N10C01DC22C01B179.7(8)
Na4BN10N25Na4A-18.1(4) N10C01DC22N250.5(14)
Na4BN10N25C01D179.3(6) N10C01DN25Na4A-152.5(13)
Na4BN10N25C22179.5(5) N10C01DN25C22-0.4(12)
C5Na4AN9Na4B-106.3(4) N10C22N25Na4B0.7(7)
C5Na4AN9N1291.3(7) N10C22N25Na4A-85(3)
C5Na4AN9C1782.5(19) N10C22N25C01D179.5(14)
C5Na4AN9C2887.9(9) C22C01BC01DN10-0.3(7)
C7C5C6S4-177.09(14) C22C01DN10Na4B179.9(15)
C7C5C6C81.2(3) C22C01DN10N25-179.3(19)
C7C5C6Na4A-115.24(17) C22C01DN25Na4A-152.1(13)
N5Na2ANa2BNd01-134.9(2) C22C01DN25N100.4(12)
N5Na2ANa2BS11-172.79(8) C22N10N25Na4B-179.5(5)
N5Na2ANa2BS63-90.68(9) C22N10N25Na4A162.3(7)
N5Na2ANa2BS53-96.3(8) C22N10N25C01D-0.3(7)
N5Na2ANa2BN297.70(10) N25Na4BNa4ANd01141.0(2)
C4C2C1S1177.40(13) N25Na4BNa4AS397.9(2)
C4C2C1C31.0(2) N25Na4BNa4AS4120.5(3)
N00SNa4BNa4ANd0116.5(3) N25Na4BNa4AS53-178.8(2)
N00SNa4BNa4AS3-26.6(3) N25Na4BNa4AC573.3(2)
N00SNa4BNa4AS4-4.0(5) N25Na4BNa4AC674.4(2)
N00SNa4BNa4AS5356.7(3) N25Na4BNa4AN12-78.4(3)
N00SNa4BNa4AC5-51.2(3) N25Na4BNa4AN9-70.3(3)
N00SNa4BNa4AC6-50.1(4) N25Na4BNa4AC17-71.5(2)
N00SNa4BNa4AN12157.1(3) N25Na4AN9Na4B-65.1(3)
N00SNa4BNa4AN9165.2(3) N25Na4AN9N12132.5(7)
N00SNa4BNa4AC17164.0(3) N25Na4AN9C17123.6(19)
N00SNa4BNa4AN25-124.5(4) N25Na4AN9C28129.0(9)
Na4AS3C5C7116.26(15) N25C01DN10Na4B-0.7(6)
Na4AS3C5C6-61.42(16) N25C01DN10C22179.3(19)
Na4AS4C6C562.38(16) N25C01DC22C01B179.2(8)
Na4AS4C6C8-115.91(17) N25C01DC22N10-0.5(14)
Na4A3S5C9C1178.89(14) N25N10C22C01D0.5(15)
Na4A3S5C9C10-103.92(15) C187C18N11Na10.00(11)
Na4AC5C6S4-61.86(14) C187C18N11Na4B0.0(3)
Na4AC5C6C8116.46(17) C187C18N11N1170.00(17)
Na4AN12N9Na4B-31.5(12) N11Na4BNa4ANd01-109.61(18)
Na4AN12N9C17175.8(7) N11Na4BNa4AS3-152.69(19)
Na4AN12N9C28176.9(5) N11Na4BNa4AS4-130.1(2)
Na4AN12C17N9-2.8(5) N11Na4BNa4AS53-69.40(18)
Na4AN12C17C21178.0(4) N11Na4BNa4AC5-177.25(17)
Na4AN12C17C28178.7(6) N11Na4BNa4AC6-176.19(16)
Na4AN12C28N9-4.2(7) N11Na4BNa4AN1231.0(3)
Na4AN12C28C17-2.6(12) N11Na4BNa4AN939.2(3)
Na4AN9C17N1211.3(19) N11Na4BNa4AC1737.9(2)
Na4AN9C17C2815(3) N11Na4BNa4AN25109.4(3)
Na4AN9C28N125.5(9) N117C18N11Na145.3(3)
Na4AN9C28C17-170(2) N117C18N11Na4B-162.2(9)
Na4AN9C28C21-172.5(11) N117C18N11C1870(100)
Na4AN9C28C30-177.0(8) C197C18N11Na1-39.7(16)
Na4AC17C21C2810(2) C197C18N11Na4B112.9(13)
Na4AC17C21C30171(3) C197C18N11C1870(100)
Na4AC17C28N121.7(8) C197C18N11N117-84.9(14)
Na4AC17C28N94.9(12) Na2B1S1C1C3-98.39(14)
Na4AC17C28C21-176.9(7) Na2B1S1C1C285.20(16)
Na4AC17C28C30179.9(5) Na2B3S6C10C9-62.16(16)
C6Na4AN9Na4B-143.2(3) Na2B3S6C10C12113.53(15)
C6Na4AN9N1254.5(8) Na2B3S5C9C11-128.17(14)
C6Na4AN9C1746(2) Na2B3S5C9C1049.02(15)

11-X,2-Y,1-Z; 2+X,2-Y,-1/2+Z; 31-X,1-Y,1-Z; 43/2-X,3/2-Y,1-Z; 5-1/2+X,1/2+Y,+Z; 63/2-X,1/2+Y,1/2-Z; 71-X,+Y,1/2-Z

 

Table 7 Atomic Occupancy for ndmnt_new_0m.
AtomOccupancy AtomOccupancy AtomOccupancy
Na2A0.6667 Na4B0.5 Na4A0.5
C01D0.5 N120.5 N90.5
C170.5 C210.5 C280.5
C300.5 N100.5 C220.5
N250.5 N110.5 C190.5
Na2B0.3333     

Experimental

Single crystals of C28.11N14.04Na5NdS8 [ndmnt_new_0m] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 100.00 K during data collection. Using Olex2 [1], the structure was solved with the Unknown [2] structure solution program using Unknown and refined with the Unknown [3] refinement package using Unknown minimisation.

  1. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.

Crystal structure determination of [ndmnt_new_0m]

Crystal Data for C28.10625N14.035Na5NdS8 (M =1049.86 g/mol): monoclinic, space group C2/c (no. 15), a = 36.2857(17) Å, b = 13.7022(6) Å, c = 19.4470(9) Å, β = 108.918(2)°, V = 9146.6(7) Å3, Z = 8, T = 100.00 K, μ(MoKα) = 1.586 mm-1, Dcalc = 1.525 g/cm3, 169752 reflections measured (4.638° ≤ 2Θ ≤ 80.618°), 28829 unique (Rint = 0.0751, Rsigma = 0.0477) which were used in all calculations. The final R1 was 0.0398 (I > 2σ(I)) and wR2 was 0.1035 (all data).

Refinement model description

Number of restraints - 0, number of constraints - unknown.

Details:

1. Others
 Fixed Sof: Na2A(0.6667) Na4B(0.5) Na4A(0.5) C01D(0.5) N12(0.5) N9(0.5)
 C17(0.5) C21(0.5) C28(0.5) C30(0.5) N10(0.5) C22(0.5) N25(0.5) N11(0.5)
 C19(0.5) Na2B(0.3333)

This report has been created with Olex2, compiled on 2020.11.12 svn.r5f609507 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.