prmnt_092721_0m

Table 1 Crystal data and structure refinement for prmnt_092721_0m.
Identification code prmnt_092721_0m
Empirical formula C28N14Na4.98PrS8
Formula weight 1044.30
Temperature/K 100.00
Crystal system monoclinic
Space group C2/c
a/Å 36.3329(12)
b/Å 13.7118(5)
c/Å 19.4577(7)
α/° 90
β/° 108.9990(10)
γ/° 90
Volume/Å3 9165.5(6)
Z 8
ρcalcg/cm3 1.514
μ/mm‑1 1.513
F(000) 4062.0
Crystal size/mm3 0.2 × 0.2 × 0.1
Radiation MoKα (λ = 0.71073)
2Θ range for data collection/° 4.742 to 78.992
Index ranges -64 ≤ h ≤ 64, -24 ≤ k ≤ 24, -34 ≤ l ≤ 34
Reflections collected 210363
Independent reflections 27431 [Rint = 0.0492, Rsigma = 0.0291]
Data/restraints/parameters 27431/0/599
Goodness-of-fit on F2 1.079
Final R indexes [I>=2σ (I)] R1 = 0.0326, wR2 = 0.0675
Final R indexes [all data] R1 = 0.0454, wR2 = 0.0713
Largest diff. peak/hole / e Å-3 1.90/-2.12

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for prmnt_092721_0m. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Pr013764.9(2)2386.8(2)4238.4(2)10.58(1)
S83092.5(2)-1103.6(2)8735.3(2)14.28(5)
S43503.9(2)2178.4(2)5488.1(2)15.57(5)
S25786.6(2)-1099.6(2)6390.2(2)14.22(5)
S15868.3(2)-853.0(3)4711.9(2)17.48(6)
S33196.0(2)3944.4(2)4217.9(2)17.85(6)
S73418.5(2)-2508.6(2)7659.1(2)15.53(5)
S55906.4(2)6095.9(2)6449.9(2)16.52(6)
S65606.4(2)6536.5(4)4673.2(2)34.84(12)
Na24990.0(2)2644.7(4)6562.1(4)20.09(11)
Na53287.6(2)74.4(5)5107.0(4)20.17(11)
Na32355.2(2)2238.5(5)7025.4(4)19.52(11)
Na1A4787.2(4)2606.0(10)3766(2)21.3(5)
N25207.1(4)1154.8(10)6212.5(7)21.8(2)
N55463.4(5)3662.6(11)6269.9(9)30.6(3)
N00G4505.4(5)2123.1(15)7136.1(9)36.2(4)
Na4B4064.0(5)3710.2(12)6426.3(9)32.4(3)
N15291.7(4)1426.5(10)4336.5(8)24.5(3)
N32375.2(5)4604.8(12)4903.0(9)30.2(3)
C45368.6(4)553.6(10)6007.4(7)16.1(2)
N42758.4(4)2650.9(11)6328.0(8)25.6(3)
C63103.5(4)2923.4(10)5376.5(7)15.9(2)
N73301.7(5)-688.8(12)6240.3(9)31.9(3)
C105544.3(4)5427.7(10)5053.5(7)16.1(2)
N65194.2(4)4026.0(11)4206.3(8)25.4(3)
Na4A3735.2(5)4303.7(13)5704.6(10)38.4(4)
N143480.4(6)-1383.3(13)4603.6(12)40.6(4)
C143119.0(4)-741.4(9)7897.1(7)14.8(2)
C15618.9(4)-74.6(9)5096.9(7)14.8(2)
C52976.9(4)3634.6(10)4860.2(8)16.7(2)
C25579.1(4)-180.9(9)5771.9(7)14.05(19)
C125348.7(4)4657.4(11)4579.3(8)19.1(2)
C72642.3(5)4179.8(11)4869.9(9)21.8(3)
C115557.0(5)4366.6(11)6047.0(9)21.7(3)
C35438.1(4)756.9(10)4674.1(8)18.3(2)
C82906.2(4)2778.9(10)5895.0(8)18.4(2)
N82802.0(6)925.1(13)7460.2(10)41.0(4)
C162952.7(5)186.7(12)7643.1(9)24.0(3)
N0132662.7(6)3005.1(16)8222.6(12)45.6(5)
C95662.5(4)5265.7(9)5787.0(8)15.6(2)
C133255.5(4)-1318.6(10)7459.2(7)14.8(2)
C153270.9(5)-950.7(11)6781.0(8)20.8(2)
C0184253.8(7)1662.3(19)7161.3(11)45.1(6)
C0192749.3(7)3168.9(17)8826.8(14)42.2(5)
C01A2868.0(12)3390(2)9612.9(17)73.4(11)
C203586.6(10)-1843(3)4242(3)83.7(13)
C01E3080.1(11)4847(2)7355(2)68.8(10)
N01G50002232(3)2500118(3)
C01I50001421(3)250087(2)
C01L5000374(3)2500179(5)
C01M3344(2)4610(5)7036(4)64(2)
C1950004693(2)750059.9(12)
C213665(3)-2254(14)3517(6)164(8)
C243772(4)-2658(6)3988(8)115(5)
N114785.0(14)4163(3)7195(2)52.7(12)
C254646.1(16)5357(5)7330(3)54.8(15)
N103678.5(12)3752(3)7228(2)41.1(8)
C183910.0(12)6762(4)6039(3)35.5(8)
N123815.5(14)6039(4)5721(3)57.9(13)
N93889.3(17)5363(4)6108(3)61.2(13)
C173925.7(14)6193(4)6185(3)38.6(9)
C223431.5(19)4207(4)7297(3)40.9(12)
C233884.5(19)1218(6)7298(4)51.0(16)
C274037.5(15)7661(3)6449(3)37.6(10)
C283978.0(17)7267(4)6302(3)41.9(10)
N183565.9(19)4399(5)6760(4)87(2)
C263985(2)875(6)7090(3)62(2)
Na1B4787.6(6)2656.3(16)4084(4)21.3(10)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for prmnt_092721_0m. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Pr0111.43(3)9.58(2)11.67(3)-0.53(2)5.06(2)-0.03(2)
S816.01(13)13.39(12)13.87(12)-0.26(9)5.43(10)1.3(1)
S416.90(13)16.69(13)15.61(13)2.19(10)8.70(11)3.66(10)
S216.76(13)12.28(11)14.36(12)-0.13(9)6.09(10)2.56(9)
S120.05(14)18.22(13)16.46(14)3.79(11)9.06(11)6.84(11)
S322.27(15)15.32(13)19.72(14)3.00(11)11.98(12)4.73(11)
S721.54(14)12.68(12)13.45(12)0.18(9)7.19(11)0.55(10)
S521.22(15)13.61(12)15.66(13)-0.2(1)7.27(11)-3.73(10)
S632.7(2)36.8(2)22.42(18)14.30(16)-8.28(16)-23.58(18)
Na225.6(3)15.5(2)23.6(3)3.8(2)14.1(2)5.0(2)
Na526.1(3)17.6(3)20.4(3)4.7(2)12.5(2)3.5(2)
Na320.4(3)18.8(3)22.0(3)5.5(2)10.6(2)5.7(2)
Na1A18.0(5)13.5(5)31.2(14)-0.3(5)6.2(5)-0.1(3)
N224.3(6)18.3(5)22.5(6)-3.1(4)7.4(5)5.2(4)
N542.0(9)19.4(6)28.0(7)4.7(5)8.1(6)-8.9(6)
N00G32.7(8)54.9(11)24.2(7)6.6(7)13.5(6)2.1(7)
Na4B31.1(8)32.8(8)37.1(8)-3.3(6)16.2(7)-4.7(6)
N124.5(6)21.5(6)29.0(7)8.5(5)10.9(5)6.6(5)
N331.2(7)32.4(7)33.9(8)9.4(6)20.0(6)14.3(6)
C417.2(5)13.8(5)16.9(5)-1.1(4)4.9(4)1.0(4)
N426.1(6)28.7(6)28.3(6)5.4(5)17.3(5)6.2(5)
C617.1(5)16.6(5)17.0(5)-0.2(4)9.5(4)2.0(4)
N740.7(9)34.7(8)24.8(7)13.8(6)16.9(6)10.1(6)
C1015.2(5)16.7(5)17.0(5)-0.9(4)6.1(4)-3.0(4)
N622.9(6)26.7(6)27.2(7)-6.6(5)8.9(5)-6.3(5)
Na4A31.4(8)41.6(9)46.9(10)-22.4(8)19.4(7)-11.3(7)
N1440.4(10)27.3(8)55.1(12)-5.7(7)16.8(9)3.7(7)
C1415.4(5)13.4(5)15.2(5)2.1(4)4.4(4)1.2(4)
C114.5(5)13.1(5)16.7(5)1.4(4)5.0(4)2.7(4)
C518.8(5)16.1(5)17.9(5)-0.2(4)9.5(5)3.8(4)
C214.0(5)11.6(4)16.7(5)-0.8(4)5.3(4)1.5(4)
C1216.8(6)21.8(6)19.6(6)-2.1(5)7.2(5)-3.1(4)
C724.4(7)22.1(6)23.2(6)3.9(5)13.7(5)7.0(5)
C1126.3(7)15.7(5)21.8(6)1.1(5)6.0(5)-3.6(5)
C318.4(6)16.6(5)21.4(6)2.2(4)8.3(5)2.5(4)
C818.2(6)19.7(6)19.4(6)1.7(4)9.1(5)3.6(4)
N859.6(12)31.0(8)36.4(9)14.7(7)21.1(8)25.2(8)
C1630.4(8)21.1(6)21.9(7)6.6(5)10.6(6)9.1(5)
N01336.4(9)47.4(11)42.5(10)-8.7(9)-1.7(8)11.9(8)
C917.6(5)11.3(4)18.7(5)0.4(4)6.9(4)-1.3(4)
C1316.0(5)15.2(5)13.3(5)3.1(4)4.9(4)0.1(4)
C1523.7(6)20.9(6)18.9(6)6.2(5)8.4(5)4.5(5)
C01848.1(12)53.6(13)22.6(8)10.8(8)-3.5(8)-13.7(10)
C01939.0(11)37.5(10)43.7(12)-5.4(9)4.5(9)12.6(9)
C01A104(3)59.7(18)43.5(15)-16.3(13)6.3(16)30.0(18)
C2051.5(17)77(2)140(4)-58(2)54(2)-14.1(15)
C01E91(2)45.3(14)94(2)-27.2(15)63(2)-20.8(15)
N01G186(6)37.3(18)61(3)0-58(3)0
C01I199(7)35.8(18)43(2)061(3)0
C01L428(16)22.6(18)183(8)0234(10)0
C01M81(5)66(4)67(4)-46(3)55(4)-42(4)
C1965(2)23.0(13)67(3)0-12(2)0
C2156(5)350(20)84(7)-92(10)22(5)48(8)
C24165(11)65(5)170(11)-45(6)129(10)8(5)
N1184(3)37.3(19)59(3)-24.5(17)53(2)-29(2)
C2552(3)85(4)32(2)22(2)21(2)36(3)
N1038.5(19)48(2)37.9(19)-11.8(17)14.2(16)-5.5(16)
C1826.2(17)30.7(19)50(3)2.8(19)13.5(17)8.6(14)
N1243(2)46(3)74(4)-20(2)5(2)4.7(19)
N979(4)41(2)76(4)2(2)42(3)2(2)
C1735(2)42(2)42(2)2(2)18.0(19)3.1(18)
C2253(3)32(2)43(3)-13.3(18)24(2)-14(2)
C2339(3)71(4)37(3)16(3)5(2)-17(3)
C2740(2)24.3(18)56(3)-9.0(19)26(2)-2.1(17)
C2846(3)37(3)52(3)-1(2)28(2)1(2)
N1883(4)105(5)96(5)-72(4)61(4)-49(4)
C2648(4)92(6)32(3)30(3)-6(2)-38(4)
Na1B15.2(8)11.2(7)36(3)0.0(9)6.0(9)0.9(5)

 

Table 4 Bond Lengths for prmnt_092721_0m.
AtomAtomLength/Å AtomAtomLength/Å
Pr01S812.9094(3) Na4BN182.314(6)
Pr01S42.8972(3) N1C31.1532(19)
Pr01S222.9267(3) N1Na1B2.419(3)
Pr01S122.9324(4) N3C71.152(2)
Pr01S32.9633(4) C4C21.4273(18)
Pr01S712.9219(4) N4C81.1506(19)
Pr01S532.9309(3) C6Na4A2.882(2)
Pr01S632.9552(4) C6C51.3679(19)
Pr01Na344.0443(7) C6C81.4289(19)
Pr01Na1A4.117(3) N7C151.151(2)
Pr01Na4A3.9062(16) C10C121.430(2)
Pr01Na1B3.842(3) C10C91.3680(19)
S8Na552.8958(7) N6C121.151(2)
S8Na362.9047(7) N6Na1B2.353(2)
S8C141.7373(13) Na4AC52.861(2)
S4Na53.0185(7) Na4AN122.397(5)
S4Na4B3.0766(17) Na4AN91.659(6)
S4C61.7326(14) Na4AN182.332(6)
S4Na4A3.0241(18) N14C201.104(3)
S2C21.7355(13) C14C161.426(2)
S2Na1B22.916(2) C14C131.3687(19)
S1Na523.1569(8) C1C21.3751(19)
S1C11.7213(13) C1C31.4341(19)
S3Na343.0560(8) C5C71.4327(19)
S3Na4A2.9596(18) C11C91.4314(19)
S3C51.7388(14) N8C161.151(2)
S7Na363.0858(7) N013C0191.136(3)
S7C131.7362(13) C13C151.4308(19)
S5C91.7323(14) C018C231.573(7)
S5Na1B32.943(2) C018C261.431(7)
S6Na232.8882(8) C019C01A1.479(4)
S6Na4B32.7916(17) C20C211.627(9)
S6C101.7376(14) C20C241.470(7)
S6Na4A32.9553(18) C01EC01M1.339(7)
S6Na1B33.373(7) C01EC221.583(7)
Na2Na273.6266(13) N01GC01I1.112(5)
Na2N22.3682(14) C01IC01L1.435(6)
Na2N52.4222(17) C01MN101.646(10)
Na2N00G2.4777(18) C01MC220.749(9)
Na2N00G72.695(2) C01MN181.143(8)
Na2Na4B3.5979(18) C19N1171.090(4)
Na2N112.646(4) C19N111.090(4)
Na5N342.4418(16) C19C251.522(5)
Na5N72.4263(15) C19C2571.522(5)
Na5N142.4273(19) C21C241.032(18)
Na3N42.3667(15) N11N1171.626(11)
Na3N82.3875(17) N10C221.136(7)
Na3N0132.467(2) N10N181.241(9)
Na1AN12.4254(19) C18N121.160(7)
Na1AN62.426(2) C18N91.927(7)
Na1AN01G2.859(4) C18C170.827(6)
Na1ANa1B0.620(4) C18C271.460(7)
N2C41.1556(18) C18C280.848(7)
N5C111.154(2) N12N91.169(7)
N00GNa4B2.788(3) N12C170.886(7)
N00GC0181.125(3) N9C171.150(7)
Na4BNa4A1.723(3) C17C281.493(8)
Na4BC0183.125(3) C22N181.316(8)
Na4BN112.633(5) C23C260.785(10)
Na4BN102.412(4) C27C280.617(6)
Na4BN92.380(5)    

1+X,-Y,-1/2+Z; 21-X,-Y,1-Z; 31-X,1-Y,1-Z; 41/2-X,1/2-Y,1-Z; 5+X,-Y,1/2+Z; 61/2-X,-1/2+Y,3/2-Z; 71-X,+Y,3/2-Z

 

Table 5 Bond Angles for prmnt_092721_0m.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
S81Pr01S2290.884(10) N10Na4BN11107.86(14)
S81Pr01S1286.677(10) N9Na4BS4115.25(16)
S81Pr01S385.745(11) N9Na4BS6393.45(14)
S81Pr01S7169.737(9) N9Na4BNa2124.71(14)
S81Pr01S53134.264(10) N9Na4BN00G159.02(17)
S81Pr01S63155.747(11) N9Na4BC018167.20(16)
S81Pr01Na3445.877(11) N9Na4BN1193.17(18)
S81Pr01Na1A133.53(4) N9Na4BN1089.08(18)
S81Pr01Na4A115.65(2) N18Na4BS491.07(14)
S81Pr01Na1B139.40(8) N18Na4BS63146.6(2)
S4Pr01S8175.785(10) N18Na4BNa2160.6(2)
S4Pr01S22132.082(9) N18Na4BN00G123.8(2)
S4Pr01S1262.835(10) N18Na4BC018108.3(2)
S4Pr01S370.429(10) N18Na4BN11117.94(17)
S4Pr01S71137.879(10) N18Na4BN1030.4(2)
S4Pr01S53138.324(10) N18Na4BN961.2(2)
S4Pr01S6380.540(13) C3N1Na1A158.62(14)
S4Pr01Na3489.048(12) C3N1Na1B148.1(2)
S4Pr01Na1A139.45(5) Na1BN1Na1A14.71(9)
S4Pr01Na4A50.14(3) C7N3Na54159.64(16)
S4Pr01Na1B131.63(11) N2C4C2178.18(16)
S22Pr01S1270.724(9) C8N4Na3168.50(15)
S22Pr01S3155.487(10) S4C6Na4A77.50(6)
S22Pr01S5382.637(10) C5C6S4125.46(10)
S22Pr01S63101.249(15) C5C6Na4A75.37(9)
S22Pr01Na34114.173(12) C5C6C8119.44(12)
S22Pr01Na1A44.38(3) C8C6S4115.06(10)
S22Pr01Na4A149.60(3) C8C6Na4A118.75(10)
S22Pr01Na1B48.77(7) C15N7Na5170.29(14)
S12Pr01S3133.095(10) C12C10S6118.53(11)
S12Pr01S6377.826(12) C9C10S6123.11(10)
S12Pr01Na34130.831(12) C9C10C12118.33(12)
S12Pr01Na1A88.24(3) C12N6Na1A160.34(17)
S12Pr01Na4A95.07(3) C12N6Na1B145.6(2)
S12Pr01Na1B83.78(7) Na1BN6Na1A14.81(10)
S3Pr01Na3448.767(12) S4Na4APr0147.34(2)
S3Pr01Na1A128.339(19) S3Na4APr0148.78(2)
S3Pr01Na4A48.70(3) S3Na4AS468.77(4)
S3Pr01Na1B128.15(3) S63Na4APr0148.63(2)
S71Pr01S2272.703(10) S63Na4AS478.49(4)
S71Pr01S12135.724(10) S63Na4AS391.37(5)
S71Pr01S383.391(10) Na4BNa4APr0195.78(8)
S71Pr01S5365.097(10) Na4BNa4AS475.28(8)
S71Pr01S63133.867(11) Na4BNa4AS3141.32(10)
S71Pr01Na3449.429(11) Na4BNa4AS6367.43(8)
S71Pr01Na1A82.66(5) Na4BNa4AC699.27(10)
S71Pr01Na4A128.67(3) Na4BNa4AC5126.80(11)
S71Pr01Na1B90.48(11) Na4BNa4AN12114.15(16)
S53Pr01S12131.831(11) Na4BNa4AN1867.7(2)
S53Pr01S382.442(10) C6Na4APr0166.77(4)
S53Pr01S6368.774(11) C6Na4AS434.01(3)
S53Pr01Na3496.377(12) C6Na4AS356.50(4)
S53Pr01Na1A46.75(2) C6Na4AS63109.86(6)
S53Pr01Na4A88.19(3) C5Na4APr0167.37(4)
S53Pr01Na1B49.27(5) C5Na4AS455.87(4)
S63Pr01S391.299(15) C5Na4AS334.71(3)
S63Pr01Na34139.672(15) C5Na4AS63115.99(6)
S63Pr01Na1A65.19(5) C5Na4AC627.56(4)
S63Pr01Na4A48.63(3) N12Na4APr01130.22(17)
S63Pr01Na1B57.76(10) N12Na4AS4170.35(15)
Na34Pr01Na1A131.10(5) N12Na4AS3102.55(16)
Na4APr01Na3495.57(3) N12Na4AS63106.59(14)
Na4APr01Na1A110.80(5) N12Na4AC6137.72(14)
Na1BPr01Na34138.37(10) N12Na4AC5114.61(14)
Na1BPr01Na1A8.02(6) N9Na4APr01148.1(2)
Na1BPr01Na4A104.47(9) N9Na4AS4160.9(2)
Na55S8Pr01593.315(17) N9Na4AS3128.5(2)
Na55S8Na36141.22(2) N9Na4AS63106.4(2)
Na36S8Pr01588.149(16) N9Na4ANa4B89.5(2)
C14S8Pr015101.05(4) N9Na4AC6143.3(2)
C14S8Na55130.86(5) N9Na4AC5131.8(2)
C14S8Na3686.47(5) N9Na4AN1226.3(2)
Pr01S4Na591.048(15) N9Na4AN1871.3(2)
Pr01S4Na4B95.55(3) N18Na4APr01139.38(18)
Pr01S4Na4A82.52(3) N18Na4AS492.05(17)
Na5S4Na4B150.14(4) N18Na4AS3126.14(17)
Na5S4Na4A173.49(4) N18Na4AS63135.1(2)
C6S4Pr01109.12(5) N18Na4AC679.19(14)
C6S4Na5113.07(5) N18Na4AC592.46(16)
C6S4Na4B92.18(6) N18Na4AN1289.9(2)
C6S4Na4A68.49(6) C20N14Na5159.1(3)
Na4AS4Na4B32.80(5) C16C14S8115.70(10)
C2S2Pr012108.86(4) C13C14S8124.13(10)
C2S2Na1B2101.98(10) C13C14C16119.92(12)
Na1B2S2Pr01282.23(10) C2C1S1125.73(10)
Pr012S1Na5287.708(15) C2C1C3117.47(12)
C1S1Pr012109.02(5) C3C1S1116.80(10)
C1S1Na52111.81(5) S3C5Na4A75.75(6)
Pr01S3Na3484.410(15) C6C5S3125.38(10)
Na4AS3Pr0182.52(4) C6C5Na4A77.07(10)
Na4AS3Na34156.46(4) C6C5C7116.49(12)
C5S3Pr01107.14(5) C7C5S3118.10(11)
C5S3Na3495.97(5) C7C5Na4A119.20(11)
C5S3Na4A69.54(6) C4C2S2116.54(10)
Pr015S7Na3684.577(15) C1C2S2125.59(10)
C13S7Pr015100.41(5) C1C2C4117.76(12)
C13S7Na3683.33(5) N6C12C10178.9(2)
Pr013S5Na1B381.72(9) N3C7C5177.47(17)
C9S5Pr013108.18(5) N5C11C9177.28(19)
C9S5Na1B386.99(11) N1C3C1179.65(17)
Pr013S6Na4A382.73(3) N4C8C6177.78(17)
Pr013S6Na1B374.44(5) C16N8Na3166.74(19)
Na23S6Pr013126.71(2) N8C16C14175.74(19)
Na23S6Na4A3113.16(4) C019N013Na3161.6(2)
Na23S6Na1B395.21(7) C10C9S5125.51(10)
Na4B3S6Pr013100.68(4) C10C9C11118.64(13)
Na4B3S6Na2378.59(4) C11C9S5115.71(11)
Na4B3S6Na4A334.75(5) C14C13S7124.77(10)
Na4B3S6Na1B3167.77(6) C14C13C15120.08(12)
C10S6Pr013108.01(5) C15C13S7115.15(10)
C10S6Na23121.89(5) N7C15C13176.05(17)
C10S6Na4B3111.59(6) N00GC018Na4B62.41(15)
C10S6Na4A389.58(6) N00GC018C23167.0(4)
C10S6Na1B380.64(7) N00GC018C26163.1(5)
Na4A3S6Na1B3150.81(8) C23C018Na4B110.6(3)
S63Na2Na27126.97(3) C26C018Na4B126.3(3)
S63Na2Na4B49.52(3) C26C018C2329.8(4)
N2Na2S63109.03(4) N013C019C01A179.1(3)
N2Na2Na27112.94(4) N14C20C21161.2(7)
N2Na2N595.81(6) N14C20C24160.3(7)
N2Na2N00G103.45(6) C24C20C2138.5(7)
N2Na2N00G781.53(6) C01MC01EC2228.2(4)
N2Na2Na4B136.07(5) C01IN01GNa1A100.34(8)
N2Na2N11169.39(11) N01GC01IC01L180.0
N5Na2S6388.76(4) C01EC01MN10130.9(6)
N5Na2Na27116.94(5) C22C01MC01E94.3(8)
N5Na2N00G793.19(6) C22C01MN1036.6(7)
N5Na2N00G159.28(7) C22C01MN1885.5(11)
N5Na2Na4B117.86(5) N18C01MC01E179.2(7)
N5Na2N1189.14(9) N18C01MN1048.9(6)
N00GNa2S6392.10(5) N117C19N1196.4(6)
N00G7Na2S63169.02(5) N11C19C257157.3(3)
N00G7Na2Na2743.08(4) N117C19C25782.8(4)
N00GNa2Na2747.99(4) N11C19C2582.8(4)
N00GNa2N00G782.28(7) N117C19C25157.3(3)
N00GNa2Na4B50.63(5) C25C19C257106.5(6)
N00G7Na2Na4B120.70(5) C24C21C2062.5(6)
N00GNa2N1170.63(9) C21C24C2079.0(9)
Na4BNa2Na2777.63(3) Na4BN11Na285.92(12)
N11Na2S6380.38(12) C19N11Na2121.1(3)
N11Na2Na2756.50(10) C19N11Na4B150.5(4)
N11Na2N00G788.84(12) C19N11N11741.8(3)
N11Na2Na4B46.89(11) N117N11Na289.45(19)
S81Na5S474.136(17) N117N11Na4B163.1(2)
S81Na5S1282.847(18) C01MN10Na4B114.4(3)
S4Na5S1258.908(15) C22N10Na4B137.5(5)
N34Na5S8187.70(4) C22N10C01M23.2(4)
N34Na5S490.40(5) C22N10N1867.1(4)
N34Na5S12149.28(5) N18N10Na4B70.4(3)
N7Na5S81166.97(5) N18N10C01M43.9(4)
N7Na5S4105.20(5) N12C18N934.3(4)
N7Na5S12108.19(5) N12C18C27178.7(6)
N7Na5N3479.28(6) C17C18N1249.6(5)
N7Na5N1495.06(7) C17C18N915.3(5)
N14Na5S8192.61(6) C17C18C27129.5(7)
N14Na5S4143.12(5) C17C18C28126.1(9)
N14Na5S1285.76(5) C27C18N9144.7(4)
N14Na5N34123.95(7) C28C18N12175.4(8)
S88Na3Pr01445.973(11) C28C18N9141.4(6)
S88Na3S3484.149(19) C28C18C274.3(5)
S88Na3S7867.552(16) C18N12Na4A150.4(5)
S34Na3Pr01446.820(11) C18N12N9111.6(6)
S34Na3S7879.193(18) N9N12Na4A38.9(3)
S78Na3Pr01445.995(11) C17N12Na4A105.2(6)
N4Na3Pr014108.01(4) C17N12C1845.2(4)
N4Na3S8882.49(4) C17N12N966.4(6)
N4Na3S3492.37(5) Na4AN9Na4B46.37(15)
N4Na3S78149.45(4) Na4AN9C18148.7(4)
N4Na3N884.66(6) C18N9Na4B162.4(4)
N4Na3N013105.37(7) N12N9Na4B155.3(5)
N8Na3Pr014138.14(6) N12N9Na4A114.8(5)
N8Na3S88166.98(5) N12N9C1834.0(3)
N8Na3S3494.29(6) C17N9Na4B153.9(5)
N8Na3S78124.93(5) C17N9Na4A159.3(6)
N8Na3N01386.57(7) C17N9C1810.9(3)
N013Na3Pr014125.23(5) C17N9N1244.9(4)
N013Na3S8898.86(5) C18C17N1285.2(7)
N013Na3S34162.24(6) C18C17N9153.8(8)
N013Na3S7885.76(5) C18C17C2827.3(5)
N1Na1APr01116.85(10) N12C17N968.7(6)
N1Na1AN695.21(8) N12C17C28112.5(6)
N1Na1AN01G84.16(11) N9C17C28178.8(7)
N6Na1APr01118.06(12) C01MC22C01E57.5(7)
N6Na1AN01G98.24(12) C01MC22N10120.2(10)
N01GNa1APr01134.10(8) C01MC22N1859.9(8)
Na1BNa1APr0159.8(3) N10C22C01E177.4(6)
Na1BNa1AN182.1(3) N10C22N1860.3(5)
Na1BNa1AN675.9(3) N18C22C01E117.5(6)
Na1BNa1AN01G164.5(3) C26C23C01865.0(7)
C4N2Na2165.62(13) C28C27C186.0(7)
C11N5Na2152.74(16) C18C28C1726.5(4)
Na2N00GNa2788.92(6) C27C28C18169.7(11)
Na2N00GNa4B85.98(6) C27C28C17160.6(11)
Na27N00GNa4B111.35(8) Na4BN18Na4A43.54(11)
C018N00GNa27114.95(15) C01MN18Na4B166.4(9)
C018N00GNa2152.64(19) C01MN18Na4A149.0(8)
C018N00GNa4B96.62(17) C01MN18N1087.2(7)
S4Na4BNa2100.86(5) C01MN18C2234.5(5)
S4Na4BC01870.30(5) N10N18Na4B79.2(4)
S63Na4BS480.12(4) N10N18Na4A119.2(4)
S63Na4BNa251.89(3) N10N18C2252.7(4)
S63Na4BC01898.98(7) C22N18Na4B131.9(7)
N00GNa4BS485.63(6) C22N18Na4A163.9(5)
N00GNa4BS6387.93(6) C23C26C01885.2(10)
N00GNa4BNa243.39(4) S22Na1BPr0149.00(5)
N00GNa4BC01820.96(6) S22Na1BS5382.61(6)
Na4ANa4BS471.93(8) S22Na1BS6392.29(12)
Na4ANa4BS6377.83(8) S53Na1BPr0149.01(5)
Na4ANa4BNa2129.44(9) S53Na1BS6363.08(9)
Na4ANa4BN00G155.06(11) S63Na1BPr0147.81(6)
Na4ANa4BC018142.06(11) Na1ANa1BPr01112.2(3)
Na4ANa4BN11130.47(14) Na1ANa1BS2280.5(3)
Na4ANa4BN1096.97(14) Na1ANa1BS5389.4(3)
Na4ANa4BN944.17(16) Na1ANa1BS63152.3(3)
Na4ANa4BN1868.8(2) Na1ANa1BN183.2(3)
C018Na4BNa262.59(6) Na1ANa1BN689.3(3)
N11Na4BS4147.29(11) N1Na1BPr01127.19(12)
N11Na4BS6382.43(9) N1Na1BS2288.31(8)
N11Na4BNa247.19(9) N1Na1BS53169.1(2)
N11Na4BN00G66.24(11) N1Na1BS63123.5(2)
N11Na4BC01885.49(12) N6Na1BPr01131.30(14)
N10Na4BS489.37(11) N6Na1BS22167.7(3)
N10Na4BS63169.27(12) N6Na1BS5390.53(7)
N10Na4BNa2133.48(13) N6Na1BS6393.69(18)
N10Na4BN00G93.43(13) N6Na1BN197.30(9)
N10Na4BC01879.26(13)     

1+X,-Y,-1/2+Z; 21-X,-Y,1-Z; 31-X,1-Y,1-Z; 41/2-X,1/2-Y,1-Z; 5+X,-Y,1/2+Z; 61/2-X,-1/2+Y,3/2-Z; 71-X,+Y,3/2-Z; 81/2-X,1/2+Y,3/2-Z

 

Table 6 Torsion Angles for prmnt_092721_0m.
ABCDAngle/˚ ABCDAngle/˚
Pr011S8C14C16-152.95(11) N14C20C24C21176.7(13)
Pr011S8C14C1332.86(13) C5Na4AN9Na4B142.6(2)
Pr01S4C6Na4A-73.46(5) C5Na4AN9C18-52.3(8)
Pr01S4C6C5-11.85(14) C5Na4AN9N12-56.9(6)
Pr01S4C6C8170.42(10) C5Na4AN9C17-46.5(15)
Pr012S2C2C4-176.19(9) C12C10C9S5179.43(11)
Pr012S2C2C1-0.01(13) C12C10C9C11-5.1(2)
Pr012S1C1C2-3.30(14) C3C1C2S2-177.48(11)
Pr012S1C1C3176.60(10) C3C1C2C4-1.34(19)
Pr01S3C5C612.52(14) C8C6C5S3176.85(11)
Pr01S3C5Na4A74.91(5) C8C6C5Na4A115.06(13)
Pr01S3C5C7-169.30(11) C8C6C5C7-1.4(2)
Pr011S7C13C14-33.78(13) C16C14C13S7-173.10(12)
Pr011S7C13C15146.25(10) C16C14C13C156.9(2)
Pr013S5C9C10-17.66(14) C018Na4BNa4APr01-48.63(17)
Pr013S5C9C11166.78(10) C018Na4BNa4AS4-5.59(16)
Pr013S6C10C12-160.89(10) C018Na4BNa4AS3-27.6(3)
Pr013S6C10C921.27(13) C018Na4BNa4AS63-89.03(16)
Pr01Na1ANa1BS2238.08(14) C018Na4BNa4AC618.72(19)
Pr01Na1ANa1BS53-44.53(12) C018Na4BNa4AC517.3(2)
Pr01Na1ANa1BS63-38.5(5) C018Na4BNa4AN12172.2(2)
Pr01Na1ANa1BN1127.50(15) C018Na4BNa4AN9162.9(2)
Pr01Na1ANa1BN6-135.07(18) C018Na4BNa4AN1892.9(2)
Pr01Na4AN9Na4B-100.1(4) C01EC01MN10Na4B179.8(5)
Pr01Na4AN9C1864.9(9) C01EC01MN10C22-2.1(8)
Pr01Na4AN9N1260.4(7) C01EC01MN10N18179.0(8)
Pr01Na4AN9C1770.8(16) C01EC01MC22N10178.4(6)
S8C14C13S70.86(19) C01EC01MC22N18179.2(6)
S8C14C13C15-179.17(11) C01EC22N18Na4B179.9(3)
S4Na4BNa4APr01-43.04(3) C01EC22N18Na4A-114(2)
S4Na4BNa4AS3-21.99(13) C01EC22N18C01M0.8(6)
S4Na4BNa4AS63-83.44(3) C01EC22N18N10-178.4(6)
S4Na4BNa4AC624.31(4) N01GNa1ANa1BPr01-155.6(10)
S4Na4BNa4AC522.92(9) N01GNa1ANa1BS22-117.5(11)
S4Na4BNa4AN12177.79(18) N01GNa1ANa1BS53159.9(10)
S4Na4BNa4AN9168.5(2) N01GNa1ANa1BS63166.0(6)
S4Na4BNa4AN1898.50(16) N01GNa1ANa1BN1-28.1(11)
S4C6C5S3-0.8(2) N01GNa1ANa1BN669.4(11)
S4C6C5Na4A-62.58(11) C01MC01EC22N18-0.8(6)
S4C6C5C7-179.00(12) C01MN10C22N18-0.8(10)
S4Na4AN9Na4B36.3(6) C01MN10N18Na4B179.2(5)
S4Na4AN9C18-158.7(4) C01MN10N18Na4A-162.9(6)
S4Na4AN9N12-163.2(4) C01MN10N18C220.5(6)
S4Na4AN9C17-152.8(10) C01MC22N18Na4B179.1(8)
S1C1C2S22.42(19) C01MC22N18Na4A-115(2)
S1C1C2C4178.56(10) C01MC22N18N10-179.2(10)
S3Na4AN9Na4B-171.7(2) N11Na4BNa4APr01109.22(15)
S3Na4AN9C18-6.6(8) N11Na4BNa4AS4152.26(15)
S3Na4AN9N12-11.1(6) N11Na4BNa4AS3130.27(16)
S3Na4AN9C17-0.8(16) N11Na4BNa4AS6368.82(14)
S63Na4BNa4APr0140.40(4) N11Na4BNa4AC6176.57(14)
S63Na4BNa4AS483.44(3) N11Na4BNa4AC5175.19(13)
S63Na4BNa4AS361.45(14) N11Na4BNa4AN12-29.9(2)
S63Na4BNa4AC6107.75(6) N11Na4BNa4AN9-39.3(2)
S63Na4BNa4AC5106.36(10) N11Na4BNa4AN18-109.2(2)
S63Na4BNa4AN12-98.77(17) N114C19N11Na2-46.2(2)
S63Na4BNa4AN9-108.09(19) N114C19N11Na4B159.7(7)
S63Na4BNa4AN18-178.06(16) C25C19N11Na2156.7(3)
S6C10C9S5-2.73(19) C254C19N11Na240.7(13)
S6C10C9C11172.72(11) C254C19N11Na4B-113.4(11)
S63Na4AN9Na4B-66.23(10) C25C19N11Na4B2.6(6)
S63Na4AN9C1898.8(7) C254C19N11N11486.8(12)
S63Na4AN9N1294.3(5) C25C19N11N114-157.1(3)
S63Na4AN9C17104.6(14) N10Na4BNa4APr01-130.08(11)
Na23S6C10C1238.63(13) N10Na4BNa4AS4-87.04(11)
Na23S6C10C9-139.21(11) N10Na4BNa4AS3-109.03(17)
Na24N00GC018Na4B117.27(16) N10Na4BNa4AS63-170.48(12)
Na2N00GC018Na4B-94.1(4) N10Na4BNa4AC6-62.73(12)
Na2N00GC018C23-154.3(13) N10Na4BNa4AC5-64.12(15)
Na24N00GC018C2357.1(15) N10Na4BNa4AN1290.7(2)
Na2N00GC018C2631.1(13) N10Na4BNa4AN981.4(2)
Na24N00GC018C26-117.6(11) N10Na4BNa4AN1811.46(18)
Na2Na4BNa4APr0146.28(11) N10C01MC22C01E-178.4(6)
Na2Na4BNa4AS489.32(9) N10C01MC22N180.8(10)
Na2Na4BNa4AS367.33(19) N10C01MN18Na4B-3.3(19)
Na2Na4BNa4AS635.88(8) N10C01MN18Na4A150.0(11)
Na2Na4BNa4AC6113.63(9) N10C01MN18C22-0.6(8)
Na2Na4BNa4AC5112.25(11) N10C22N18Na4B-1.7(5)
Na2Na4BNa4AN12-92.89(19) N10C22N18Na4A64(2)
Na2Na4BNa4AN9-102.2(2) N10C22N18C01M179.2(10)
Na2Na4BNa4AN18-172.17(18) C18N12N9Na4B-148.8(10)
Na51S8C14C16-48.66(14) C18N12N9Na4A175.8(4)
Na51S8C14C13137.15(10) C18N12N9C171.0(5)
Na5S4C6Na4A-173.17(4) C18N12C17N9-178.7(6)
Na5S4C6C5-111.56(13) C18N12C17C281.1(4)
Na5S4C6C870.71(12) C18N9C17N122.9(14)
Na52S1C1C2-98.60(12) C18C17C28C27-161(3)
Na52S1C1C381.30(11) C18C27C28C17125(8)
Na5N14C20C21-35(2) N12Na4AN9Na4B-160.5(5)
Na5N14C20C24151.4(16) N12Na4AN9C184.5(4)
Na35S8C14C16119.63(12) N12Na4AN9C1710.4(11)
Na35S8C14C13-54.56(12) N12C18C17N92.7(13)
Na36S3C5C698.49(13) N12C18C17C28-177.8(8)
Na36S3C5Na4A160.88(4) N12N9C17C18-2.9(14)
Na36S3C5C7-83.33(12) N12C17C28C18-2.3(9)
Na35S7C13C1449.43(12) N12C17C28C27-163(3)
Na35S7C13C15-130.54(11) N9Na4BNa4APr01148.5(2)
N00GNa4BNa4APr01-16.1(3) N9Na4BNa4AS4-168.5(2)
N00GNa4BNa4AS426.9(2) N9Na4BNa4AS3169.5(3)
N00GNa4BNa4AS34.9(4) N9Na4BNa4AS63108.09(19)
N00GNa4BNa4AS63-56.5(2) N9Na4BNa4AC6-144.2(2)
N00GNa4BNa4AC651.2(3) N9Na4BNa4AC5-145.5(2)
N00GNa4BNa4AC549.8(3) N9Na4BNa4AN129.3(2)
N00GNa4BNa4AN12-155.3(2) N9Na4BNa4AN18-70.0(2)
N00GNa4BNa4AN9-164.6(3) N9C18N12Na4A5.3(5)
N00GNa4BNa4AN18125.4(3) N9C18N12C171.3(6)
N00GC018C23C26-176.9(11) N9C18C17N12-2.7(13)
N00GC018C26C23177.6(8) N9C18C17C28179(100)
Na4BS4C6Na4A23.19(5) N9C18C27C28-42(7)
Na4BS4C6C584.80(13) N9C18C28C17-0.2(5)
Na4BS4C6C8-92.94(11) N9C18C28C27142(7)
Na4B3S6C10C12-51.12(13) N9N12C17C18178.7(6)
Na4B3S6C10C9131.04(12) N9N12C17C28179.8(6)
Na4BN00GC018C23-60.2(14) C17C18N12Na4A4.1(8)
Na4BN00GC018C26125.2(11) C17C18N12N9-1.3(6)
Na4BNa4AN9C18165.0(7) C17C18C27C28-40(7)
Na4BNa4AN9N12160.5(5) C17C18C28C27142(7)
Na4BNa4AN9C17170.9(14) C17N12N9Na4B-149.8(12)
Na4BC018C23C26127.9(8) C17N12N9Na4A174.8(6)
Na4BC018C26C23-66.4(8) C17N12N9C18-1.0(5)
Na4BN10C22C01M2.6(14) C22C01EC01MN101.3(5)
Na4BN10C22N181.8(6) C22C01MN10Na4B-178.1(11)
Na4BN10N18Na4A17.9(3) C22C01MN10N18-178.9(13)
Na4BN10N18C01M-179.2(5) C22C01MN18Na4B-3(2)
Na4BN10N18C22-178.7(4) C22C01MN18Na4A150.7(11)
Na4BN9C17C18148.6(12) C22C01MN18N100.6(8)
Na4BN9C17N12151.5(10) C22N10N18Na4B178.7(4)
N1Na1ANa1BPr01-127.50(15) C22N10N18Na4A-163.3(5)
N1Na1ANa1BS22-89.42(5) C22N10N18C01M-0.5(6)
N1Na1ANa1BS53-172.03(7) C27C18C17N12-178.7(6)
N1Na1ANa1BS63-166.0(6) C27C18C17N9-176.1(11)
N1Na1ANa1BN697.43(8) C27C18C17C283.4(6)
C6Na4AN9Na4B104.9(3) C27C18C28C17-142(7)
C6Na4AN9C18-90.1(7) C28C18C17N12177.8(8)
C6Na4AN9N12-94.6(5) C28C18C17N9-179(100)
C6Na4AN9C17-84.2(15) N18Na4BNa4APr01-141.54(16)
N6Na1ANa1BPr01135.07(18) N18Na4BNa4AS4-98.50(15)
N6Na1ANa1BS22173.15(6) N18Na4BNa4AS3-120.5(2)
N6Na1ANa1BS5390.54(7) N18Na4BNa4AS63178.06(16)
N6Na1ANa1BS6396.6(6) N18Na4BNa4AC6-74.19(16)
N6Na1ANa1BN1-97.43(8) N18Na4BNa4AC5-75.58(18)
Na4AS4C6C561.61(13) N18Na4BNa4AN1279.3(2)
Na4AS4C6C8-116.12(12) N18Na4BNa4AN970.0(2)
Na4AS3C5C6-62.39(13) N18Na4AN9Na4B66.6(2)
Na4AS3C5C7115.79(13) N18Na4AN9C18-128.4(7)
Na4A3S6C10C12-78.67(11) N18Na4AN9N12-132.9(6)
Na4A3S6C10C9103.49(12) N18Na4AN9C17-122.6(15)
Na4AC6C5S361.79(11) N18C01MN10Na4B0.8(5)
Na4AC6C5C7-116.42(14) N18C01MN10C22178.9(13)
Na4AN12N9Na4B35.3(9) N18C01MC22C01E-179.2(6)
Na4AN12N9C18-175.8(4) N18C01MC22N10-0.8(10)
Na4AN12N9C17-174.8(6) N18N10C22C01M0.8(10)
Na4AN12C17C18-177.9(4) Na1B2S2C2C498.02(16)
Na4AN12C17N93.4(4) Na1B2S2C2C1-85.80(18)
Na4AN12C17C28-176.8(3) Na1B3S5C9C1062.61(17)
Na4AN9C17C18-16(3) Na1B3S5C9C11-112.96(16)
Na4AN9C17N12-13.4(15) Na1B3S6C10C12128.96(13)
N14C20C21C24-176.6(14) Na1B3S6C10C9-48.88(13)

1+X,-Y,1/2+Z; 21-X,-Y,1-Z; 31-X,1-Y,1-Z; 41-X,+Y,3/2-Z; 51/2-X,-1/2+Y,3/2-Z; 61/2-X,1/2-Y,1-Z

 

Table 7 Atomic Occupancy for prmnt_092721_0m.
AtomOccupancy AtomOccupancy AtomOccupancy
Na1A0.611(11) Na4B0.5 Na4A0.5
C01M0.5 C210.5 C240.5
N110.5 C250.5 N100.5
C180.5 N120.5 N90.5
C170.5 C220.5 C230.5
C270.5 C280.5 N180.5
C260.5 Na1B0.371(11)   

Experimental

Single crystals of C28N14Na4.98PrS8 [prmnt_092721_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 [prmnt_092721_0m]

Crystal Data for C28N14Na4.98PrS8 (M =1044.30 g/mol): monoclinic, space group C2/c (no. 15), a = 36.3329(12) Å, b = 13.7118(5) Å, c = 19.4577(7) Å, β = 108.9990(10)°, V = 9165.5(6) Å3, Z = 8, T = 100.00 K, μ(MoKα) = 1.513 mm-1, Dcalc = 1.514 g/cm3, 210363 reflections measured (4.742° ≤ 2Θ ≤ 78.992°), 27431 unique (Rint = 0.0492, Rsigma = 0.0291) which were used in all calculations. The final R1 was 0.0326 (I > 2σ(I)) and wR2 was 0.0713 (all data).

Refinement model description

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

Details:

1. Others
 Fixed Sof: Na4B(0.5) Na4A(0.5) C01M(0.5) C21(0.5) C24(0.5) N11(0.5) C25(0.5)
 N10(0.5) C18(0.5) N12(0.5) N9(0.5) C17(0.5) C22(0.5) C23(0.5) C27(0.5)
 C28(0.5) N18(0.5) C26(0.5)

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.