mo_B0174_0m

Table 1 Crystal data and structure refinement for mo_B0174_0m.
Identification code mo_B0174_0m
Empirical formula C15H22ClFeNOSiZn
Formula weight 417.09
Temperature/K 99.99
Crystal system triclinic
Space group P-1
a/Å 7.7381(7)
b/Å 11.9130(9)
c/Å 19.5044(19)
α/° 86.737(3)
β/° 89.057(3)
γ/° 88.737(3)
Volume/Å3 1794.4(3)
Z 4
ρcalcg/cm3 1.544
μ/mm‑1 2.358
F(000) 856.0
Crystal size/mm3 0.14 × 0.136 × 0.095
Radiation MoKα (λ = 0.71073)
2Θ range for data collection/° 4.184 to 56
Index ranges -10 ≤ h ≤ 10, -12 ≤ k ≤ 15, -25 ≤ l ≤ 25
Reflections collected 40192
Independent reflections 8657 [Rint = 0.0445, Rsigma = 0.0386]
Data/restraints/parameters 8657/0/387
Goodness-of-fit on F2 1.022
Final R indexes [I>=2σ (I)] R1 = 0.0300, wR2 = 0.0565
Final R indexes [all data] R1 = 0.0468, wR2 = 0.0611
Largest diff. peak/hole / e Å-3 0.81/-0.70

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for mo_B0174_0m. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Zn15076.5(3)5135.2(2)9266.7(2)15.98(6)
Fe12568.5(4)1826.2(3)8183.2(2)21.10(8)
Cl17339.0(7)5142.6(5)8577.3(3)29.77(13)
Si14394.3(8)2583.7(5)9777.7(3)20.82(13)
O14833.3(19)3865.9(12)9960.2(7)19.0(3)
N12739(2)5387.6(15)8783.8(9)21.2(4)
C14168(3)2631.4(17)8826.6(11)17.1(4)
C23130(3)3428.7(17)8408.5(11)18.5(4)
C33499(3)3261.1(18)7702.3(11)22.0(5)
C44743(3)2367.7(19)7668.0(12)24.4(5)
C55153(3)1988.6(18)8348.4(11)19.6(4)
C6960(4)786(3)8748.2(15)48.5(8)
C7-12(3)1575(2)8306(2)56.2(10)
C8494(4)1388(2)7632.2(17)45.0(8)
C91747(4)532(2)7636.3(14)36.7(6)
C102025(3)161(2)8316.3(13)34.2(6)
C112430(4)2120(2)10273.6(13)39.0(7)
C126215(4)1574(2)9991.6(13)37.0(6)
C131899(3)4279.4(18)8688.2(12)21.6(5)
C143026(3)5987(2)8105.8(12)30.5(6)
C151544(3)6070(2)9207.0(14)34.1(6)
Zn210354.2(3)5094.9(2)5711.0(2)15.09(6)
Fe27415.4(4)8375.0(3)6710.3(2)23.17(8)
Cl212746.6(7)5454.1(5)6240.0(3)24.51(12)
Si28691.8(8)7362.4(5)5067.6(3)21.02(13)
O29485.1(18)6108.7(11)4947.0(7)18.1(3)
N28231(2)4744.1(14)6335.7(9)17.0(4)
C168899(3)7536.4(17)6007.1(11)16.9(4)
C178261(3)6779.7(17)6555.3(10)17.0(4)
C188873(3)7133.3(18)7194.4(11)23.3(5)
C199883(3)8099.6(19)7055.1(12)25.7(5)
C209901(3)8345.4(18)6335.6(11)21.4(5)
C215302(4)9134(3)6256.6(17)50.9(8)
C224782(3)8379(2)6807.2(17)41.1(7)
C235517(4)8710(2)7411.3(16)41.8(7)
C246473(4)9674(2)7249.0(16)42.8(7)
C256361(4)9956(2)6540.1(16)43.0(7)
C266427(4)7480(2)4746.1(14)40.5(7)
C279975(4)8477(2)4601.7(13)40.9(7)
C287163(3)5784.5(17)6458.3(11)19.8(4)
C297098(3)3922.6(18)6028.8(12)25.6(5)
C308884(3)4247.1(19)6998.1(11)25.1(5)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for mo_B0174_0m. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Zn116.16(12)18.12(13)13.80(12)-1.96(9)0.06(9)-1.01(9)
Fe120.60(16)17.47(16)25.95(17)-5.80(13)-4.91(13)-1.64(12)
Cl121.7(3)42.4(3)25.7(3)-7.5(3)7.9(2)-5.4(2)
Si128.2(3)16.6(3)17.9(3)-2.1(2)-0.8(2)-3.1(2)
O125.4(8)17.0(7)14.9(7)-2.3(6)-0.4(6)-2.0(6)
N120.2(9)16.9(9)27.2(10)-5.7(8)-4.8(8)0.8(7)
C115.6(10)15.3(10)21.1(11)-4.5(8)-1.0(8)-2.3(8)
C216.6(10)16.4(10)23.2(11)-5.0(8)-2.2(8)-2.0(8)
C327.1(12)18.6(11)20.8(11)-4.0(9)-3.7(9)-2.8(9)
C428.7(12)23.8(12)21.3(11)-7.1(9)3.1(9)-0.7(10)
C518.0(11)18.2(11)23.0(11)-3.6(9)-1.1(9)0.4(8)
C650.6(18)60(2)37.8(16)-14.1(14)11.3(14)-40.4(16)
C719.9(14)34.1(16)118(3)-32.3(18)8.9(16)-10.6(12)
C844.0(17)28.9(14)64(2)-2.1(14)-28.5(15)-10.4(12)
C951.4(17)22.4(13)37.9(15)-9.0(11)-10.3(13)-9.4(12)
C1039.6(15)21.4(12)41.7(15)3.3(11)-11.3(12)-8.0(11)
C1155.2(18)36.3(15)26.4(13)-7.2(11)12.7(12)-19.1(13)
C1255.0(17)22.3(13)34.1(14)-1.4(11)-19.4(13)4.8(12)
C1318.3(11)18.7(11)28.5(12)-6.9(9)-4.4(9)-0.7(9)
C1437.6(14)22.2(12)31.9(13)3.6(10)-15.8(11)-2.6(10)
C1521.3(12)28.4(13)54.7(17)-22.9(12)-4.6(11)5.7(10)
Zn216.90(12)14.88(12)13.63(12)-1.87(9)-0.55(9)-0.74(9)
Fe223.41(17)16.12(16)30.34(18)-6.93(13)7.76(14)-0.21(13)
Cl217.8(3)29.8(3)26.5(3)-5.0(2)-4.4(2)-2.2(2)
Si231.2(3)13.8(3)18.2(3)-2.0(2)-3.5(3)2.6(2)
O224.8(8)14.7(7)14.8(7)-1.3(6)-1.9(6)0.8(6)
N219.4(9)14.0(9)17.9(9)-2.8(7)-0.1(7)-2.0(7)
C1615.6(10)15.5(10)20.0(11)-5.5(8)2.9(8)1.6(8)
C1716.5(10)15.3(10)19.5(11)-5.6(8)1.7(8)1.5(8)
C1829.3(12)21.5(11)19.5(11)-4.9(9)3.3(9)-2.0(9)
C1930.1(13)22.4(12)25.8(12)-9.5(9)-3.7(10)-4.1(10)
C2020.5(11)18.5(11)25.5(12)-3.8(9)2.9(9)-3.0(9)
C2141.9(17)57(2)53.9(19)-13.3(16)-5.6(14)34.9(15)
C2223.7(13)26.9(14)73(2)-8.5(14)7.0(13)2.9(11)
C2340.8(16)34.2(15)50.1(17)-7.7(13)21.2(13)3.3(12)
C2446.8(17)26.0(14)56.5(19)-18.2(13)19.3(14)3.4(12)
C2544.0(17)20.6(13)62(2)2.5(13)23.5(14)11.4(12)
C2646.8(17)35.0(15)40.7(16)-12.2(12)-22.7(13)17.6(12)
C2777(2)18.9(12)26.4(13)-1.7(10)10.0(13)-5.3(13)
C2815.8(10)17.4(11)26.5(12)-4.5(9)3.0(9)-0.8(8)
C2924.7(12)19.0(11)34.0(13)-7.9(10)3.3(10)-7.7(9)
C3031.1(13)24.0(12)19.6(11)2.4(9)1.8(9)1.6(10)

 

Table 4 Bond Lengths for mo_B0174_0m.
AtomAtomLength/Å AtomAtomLength/Å
Zn1Zn112.8610(6) Zn2Zn222.8586(5)
Zn1Cl12.1898(6) Zn2Cl22.1960(6)
Zn1O111.9763(14) Zn2O221.9787(14)
Zn1O11.9806(14) Zn2O21.9808(14)
Zn1N12.0616(18) Zn2N22.0652(17)
Fe1C12.066(2) Fe2C162.062(2)
Fe1C22.041(2) Fe2C172.034(2)
Fe1C32.042(2) Fe2C182.038(2)
Fe1C42.043(2) Fe2C192.048(2)
Fe1C52.046(2) Fe2C202.047(2)
Fe1C62.041(3) Fe2C212.042(3)
Fe1C72.034(3) Fe2C222.044(3)
Fe1C82.040(3) Fe2C232.039(3)
Fe1C92.043(2) Fe2C242.034(2)
Fe1C102.039(2) Fe2C252.048(2)
Si1O11.6322(15) Si2O21.6302(15)
Si1C11.864(2) Si2C161.866(2)
Si1C111.865(3) Si2C261.871(3)
Si1C121.869(3) Si2C271.862(3)
O1Zn111.9763(14) O2Zn221.9787(14)
N1C131.507(3) N2C281.503(3)
N1C141.482(3) N2C291.485(3)
N1C151.489(3) N2C301.482(3)
C1C21.453(3) C16C171.446(3)
C1C51.438(3) C16C201.435(3)
C2C31.426(3) C17C181.429(3)
C2C131.495(3) C17C281.496(3)
C3C41.423(3) C18C191.417(3)
C4C51.416(3) C19C201.417(3)
C6C71.446(5) C21C221.420(4)
C6C101.402(4) C21C251.431(4)
C7C81.394(5) C22C231.397(4)
C8C91.391(4) C23C241.398(4)
C9C101.392(4) C24C251.408(4)

11-X,1-Y,2-Z; 22-X,1-Y,1-Z

 

Table 5 Bond Angles for mo_B0174_0m.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
Cl1Zn1Zn11129.18(2) Cl2Zn2Zn22131.53(2)
O1Zn1Zn1143.63(4) O22Zn2Zn2243.81(4)
O11Zn1Zn1143.75(4) O2Zn2Zn2243.76(4)
O11Zn1Cl1116.00(5) O22Zn2Cl2116.18(4)
O1Zn1Cl1118.36(5) O2Zn2Cl2121.07(5)
O11Zn1O187.39(6) O22Zn2O287.57(6)
O11Zn1N1108.90(7) O2Zn2N2105.70(7)
O1Zn1N1108.01(7) O22Zn2N2106.34(6)
N1Zn1Zn11115.96(5) N2Zn2Zn22112.47(5)
N1Zn1Cl1114.85(6) N2Zn2Cl2115.91(5)
C2Fe1C141.44(8) C17Fe2C1641.35(8)
C2Fe1C340.89(8) C17Fe2C1841.10(8)
C2Fe1C468.76(9) C17Fe2C1968.66(8)
C2Fe1C568.61(8) C17Fe2C2068.46(8)
C2Fe1C6125.17(10) C17Fe2C21124.67(11)
C2Fe1C9159.20(10) C17Fe2C22108.56(10)
C3Fe1C169.43(8) C17Fe2C23122.04(10)
C3Fe1C440.77(9) C17Fe2C24156.97(11)
C3Fe1C568.36(9) C17Fe2C25161.44(11)
C3Fe1C9121.28(10) C18Fe2C1669.53(8)
C4Fe1C169.20(9) C18Fe2C1940.57(9)
C4Fe1C540.52(9) C18Fe2C2068.28(9)
C5Fe1C140.95(8) C18Fe2C21158.12(12)
C6Fe1C1109.94(10) C18Fe2C22120.34(11)
C6Fe1C3159.69(12) C18Fe2C23103.79(11)
C6Fe1C4159.31(12) C18Fe2C25156.80(11)
C6Fe1C5125.32(12) C19Fe2C1669.13(8)
C6Fe1C967.80(11) C20Fe2C1640.89(8)
C7Fe1C1127.41(11) C20Fe2C1940.49(9)
C7Fe1C2109.94(10) C20Fe2C25109.39(10)
C7Fe1C3121.68(12) C21Fe2C16111.01(10)
C7Fe1C4155.03(13) C21Fe2C19161.25(12)
C7Fe1C5164.06(13) C21Fe2C20127.36(12)
C7Fe1C641.57(13) C21Fe2C2240.69(12)
C7Fe1C840.02(13) C21Fe2C2540.96(12)
C7Fe1C967.70(12) C22Fe2C16126.73(10)
C7Fe1C1068.13(12) C22Fe2C19154.28(11)
C8Fe1C1163.25(10) C22Fe2C20164.30(11)
C8Fe1C2125.02(10) C22Fe2C2568.21(11)
C8Fe1C3106.37(10) C23Fe2C16160.73(10)
C8Fe1C4118.87(12) C23Fe2C19118.20(11)
C8Fe1C5154.03(11) C23Fe2C20154.92(11)
C8Fe1C668.08(12) C23Fe2C2168.20(13)
C8Fe1C939.85(11) C23Fe2C2240.03(12)
C9Fe1C1156.28(10) C23Fe2C2568.09(11)
C9Fe1C4104.27(10) C24Fe2C16158.87(10)
C9Fe1C5119.57(10) C24Fe2C18119.69(11)
C10Fe1C1122.99(9) C24Fe2C19104.71(11)
C10Fe1C2160.27(10) C24Fe2C20121.62(10)
C10Fe1C3157.45(10) C24Fe2C2168.08(12)
C10Fe1C4121.74(10) C24Fe2C2267.35(12)
C10Fe1C5107.56(10) C24Fe2C2340.14(11)
C10Fe1C640.19(12) C24Fe2C2540.35(11)
C10Fe1C867.04(11) C25Fe2C16124.87(10)
C10Fe1C939.89(10) C25Fe2C19122.53(11)
O1Si1C1105.45(9) O2Si2C16104.96(8)
O1Si1C11109.20(10) O2Si2C26109.65(10)
O1Si1C12112.12(10) O2Si2C27111.82(11)
C1Si1C11114.72(11) C16Si2C26114.66(11)
C1Si1C12106.66(11) C27Si2C16107.88(11)
C11Si1C12108.72(13) C27Si2C26107.93(14)
Zn11O1Zn192.61(6) Zn22O2Zn292.43(6)
Si1O1Zn11142.33(9) Si2O2Zn22144.04(9)
Si1O1Zn1124.19(8) Si2O2Zn2122.39(8)
C13N1Zn1110.47(13) C28N2Zn2111.76(12)
C14N1Zn1109.22(14) C29N2Zn2111.18(13)
C14N1C13109.67(17) C29N2C28107.97(16)
C14N1C15109.36(19) C30N2Zn2107.31(13)
C15N1Zn1110.23(14) C30N2C28109.70(16)
C15N1C13107.88(17) C30N2C29108.87(17)
Si1C1Fe1133.11(11) Si2C16Fe2133.01(11)
C2C1Fe168.37(11) C17C16Fe268.28(11)
C2C1Si1126.92(15) C17C16Si2126.22(15)
C5C1Fe168.78(11) C20C16Fe268.99(12)
C5C1Si1127.02(16) C20C16Si2127.71(16)
C5C1C2105.59(18) C20C16C17105.60(18)
C1C2Fe170.19(11) C16C17Fe270.37(11)
C1C2C13124.57(19) C16C17C28124.95(18)
C3C2Fe169.60(12) C18C17Fe269.61(12)
C3C2C1108.67(18) C18C17C16108.78(18)
C3C2C13126.8(2) C18C17C28126.3(2)
C13C2Fe1126.40(15) C28C17Fe2126.63(14)
C2C3Fe169.51(12) C17C18Fe269.29(12)
C4C3Fe169.67(13) C19C18Fe270.10(13)
C4C3C2108.09(19) C19C18C17107.96(19)
C3C4Fe169.57(13) C18C19Fe269.33(13)
C5C4Fe169.83(13) C18C19C20107.99(19)
C5C4C3107.99(19) C20C19Fe269.70(13)
C1C5Fe170.26(12) C16C20Fe270.12(12)
C4C5Fe169.65(13) C19C20Fe269.81(13)
C4C5C1109.66(19) C19C20C16109.67(19)
C7C6Fe168.95(16) C22C21Fe269.73(16)
C10C6Fe169.81(15) C22C21C25107.2(3)
C10C6C7106.4(3) C25C21Fe269.76(16)
C6C7Fe169.49(15) C21C22Fe269.58(15)
C8C7Fe170.24(16) C23C22Fe269.80(15)
C8C7C6107.1(3) C23C22C21108.6(3)
C7C8Fe169.74(16) C22C23Fe270.16(16)
C9C8Fe170.18(15) C22C23C24108.0(3)
C9C8C7109.2(3) C24C23Fe269.76(15)
C8C9Fe169.97(14) C23C24Fe270.11(15)
C8C9C10108.0(3) C23C24C25109.3(3)
C10C9Fe169.88(14) C25C24Fe270.34(14)
C6C10Fe170.00(15) C21C25Fe269.29(15)
C9C10Fe170.23(14) C24C25Fe269.31(15)
C9C10C6109.2(3) C24C25C21107.0(3)
C2C13N1112.48(17) C17C28N2112.06(16)

11-X,1-Y,2-Z; 22-X,1-Y,1-Z

 

Table 6 Torsion Angles for mo_B0174_0m.
ABCDAngle/˚ ABCDAngle/˚
Zn1N1C13C2-46.6(2) Zn2N2C28C17-39.5(2)
Fe1C1C2C3-59.15(14) Fe2C16C17C18-59.20(15)
Fe1C1C2C13121.2(2) Fe2C16C17C28121.6(2)
Fe1C1C5C458.63(15) Fe2C16C20C1958.73(16)
Fe1C2C3C4-59.19(15) Fe2C17C18C19-59.66(16)
Fe1C2C13N1-179.05(14) Fe2C17C28N2178.31(14)
Fe1C3C4C5-59.48(15) Fe2C18C19C20-59.17(16)
Fe1C4C5C1-59.00(15) Fe2C19C20C16-58.92(15)
Fe1C6C7C860.49(19) Fe2C21C22C2359.09(19)
Fe1C6C10C9-59.45(18) Fe2C21C25C24-59.30(18)
Fe1C7C8C959.25(19) Fe2C22C23C2459.74(18)
Fe1C8C9C1059.77(18) Fe2C23C24C2559.64(18)
Fe1C9C10C659.31(18) Fe2C24C25C2159.29(17)
Si1C1C2Fe1-128.43(17) Si2C16C17Fe2-128.19(16)
Si1C1C2C3172.42(16) Si2C16C17C18172.60(15)
Si1C1C2C13-7.2(3) Si2C16C17C28-6.6(3)
Si1C1C5Fe1128.71(17) Si2C16C20Fe2128.80(17)
Si1C1C5C4-172.66(16) Si2C16C20C19-172.47(16)
O1Si1C1Fe1-143.63(13) O2Si2C16Fe2-146.84(14)
O1Si1C1C2-49.5(2) O2Si2C16C17-53.64(19)
O1Si1C1C5121.49(18) O2Si2C16C20117.33(19)
C1Si1O1Zn1-0.79(13) C16Si2O2Zn22165.40(14)
C1Si1O1Zn11165.15(14) C16Si2O2Zn21.66(12)
C1C2C3Fe159.52(14) C16C17C18Fe259.67(14)
C1C2C3C40.3(2) C16C17C18C190.0(2)
C1C2C13N191.1(3) C16C17C28N287.8(2)
C2C1C5Fe1-58.74(13) C17C16C20Fe2-58.75(13)
C2C1C5C4-0.1(2) C17C16C20C190.0(2)
C2C3C4Fe159.09(15) C17C18C19Fe259.16(15)
C2C3C4C5-0.4(3) C17C18C19C200.0(3)
C3C2C13N1-88.5(3) C18C17C28N2-91.3(2)
C3C4C5Fe159.32(16) C18C19C20Fe258.94(16)
C3C4C5C10.3(3) C18C19C20C160.0(3)
C5C1C2Fe159.01(14) C20C16C17Fe259.21(14)
C5C1C2C3-0.1(2) C20C16C17C180.0(2)
C5C1C2C13-179.81(19) C20C16C17C28-179.22(19)
C6C7C8Fe1-60.00(18) C21C22C23Fe2-58.95(18)
C6C7C8C9-0.8(3) C21C22C23C240.8(3)
C7C6C10Fe159.49(17) C22C21C25Fe259.98(17)
C7C6C10C90.0(3) C22C21C25C240.7(3)
C7C8C9Fe1-58.98(19) C22C23C24Fe2-59.99(18)
C7C8C9C100.8(3) C22C23C24C25-0.4(3)
C8C9C10Fe1-59.82(18) C23C24C25Fe2-59.49(19)
C8C9C10C6-0.5(3) C23C24C25C21-0.2(3)
C10C6C7Fe1-60.05(18) C25C21C22Fe2-60.00(18)
C10C6C7C80.4(3) C25C21C22C23-0.9(3)
C11Si1O1Zn1141.40(18) C26Si2O2Zn2-121.97(13)
C11Si1O1Zn1-124.55(13) C26Si2O2Zn2241.77(19)
C11Si1C1Fe1-23.45(19) C26Si2C16Fe2-26.47(19)
C11Si1C1C270.7(2) C26Si2C16C1766.7(2)
C11Si1C1C5-118.3(2) C26Si2C16C20-122.3(2)
C12Si1O1Zn11-79.16(18) C27Si2O2Zn2118.35(12)
C12Si1O1Zn1114.89(13) C27Si2O2Zn22-77.90(18)
C12Si1C1Fe196.99(16) C27Si2C16Fe293.79(17)
C12Si1C1C2-168.90(18) C27Si2C16C17-173.01(19)
C12Si1C1C52.1(2) C27Si2C16C20-2.0(2)
C13C2C3Fe1-120.8(2) C28C17C18Fe2-121.1(2)
C13C2C3C4180.0(2) C28C17C18C19179.2(2)
C14N1C13C273.9(2) C29N2C28C17-162.07(18)
C15N1C13C2-167.13(19) C30N2C28C1779.4(2)

11-X,1-Y,2-Z; 22-X,1-Y,1-Z

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for mo_B0174_0m.
AtomxyzU(eq)
H330003674732126
H452152077726029
H559561399847124
H6891707923558
H7-8392119844867
H8531782723354
H92313249724444
H102811-424846441
H11A253623081075458
H11B231613061025258
H11C140525041007658
H12A72901863978456
H12B5974843981256
H12C633614881049156
H13A14293981913626
H13B9204403837026
H14A35376718817146
H14B19196100787246
H14C38125538782646
H15A14115699966651
H15B4146143898751
H15C20216819924751
H1886426782763528
H19104498511738631
H20104888953610626
H2150039101578861
H2240557753677149
H2353898345785450
H24710110075756751
H25688810575629652
H26A63907196428561
H26B60408270472861
H26C56657035505761
H27A111738426475761
H27B94789217469561
H27C99498374410761
H28A63985952606224
H28B64235645687224
H29A67354218557338
H29B60763798632538
H29C77353209598638
H30A96423598691338
H30B79074004729238
H30C95364810722738

Experimental

Single crystals of C15H22ClFeNOSiZn [mo_B0174_0m] were []. A suitable crystal was selected and [] on a 'Bruker APEX-II CCD' diffractometer. The crystal was kept at 99.99 K during data collection. Using Olex2 [1], the structure was solved with the XT [2] structure solution program using Direct Methods and refined with the XL [3] refinement package using Least Squares minimisation.

  1. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
  2. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
  3. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Crystal structure determination of [mo_B0174_0m]

Crystal Data for C15H22ClFeNOSiZn (=417.09 g/mol): triclinic, space group P-1 (no. 2), a = 7.7381(7) Å, b = 11.9130(9) Å, c = 19.5044(19) Å, α = 86.737(3)°, β = 89.057(3)°, γ = 88.737(3)°, = 1794.4(3) Å3, Z = 4, T = 99.99 K, μ(MoKα) = 2.358 mm-1, Dcalc = 1.544 g/cm3, 40192 reflections measured (4.184° ≤ 2Θ ≤ 56°), 8657 unique (Rint = 0.0445, Rsigma = 0.0386) which were used in all calculations. The final R1 was 0.0300 (I > 2σ(I)) and wR2 was 0.0611 (all data).

Refinement model description

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

Details:

1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
C13(H13A,H13B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18),
C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
H15C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
H30B,H30C)

This report has been created with Olex2, compiled on 2016.11.07 svn.r3352 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.