Complex
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cyLuNi CCDC=978343
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cyLuCu CCDC=978342
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cyLuZn CCDC=978344
|
Empirical formula
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C22H24LuN5NiO13
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C22H24LuN5CuO13
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C25H31LuN4ZnO13
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Formula weight
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800.14
|
804.97
|
835.88
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Temperature (K)
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173(2)
|
173(2)
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173(2)
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Crystal system
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Triclinic
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Monoclinic
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Triclinic
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Space group
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P1(#1)
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P21(#4)
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P1(#1)
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a (Å)
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9.2894(7)
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11.3230(10)
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8.6140(5)
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b (Å)
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12.0897(9)
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15.0586(13)
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13.1481(7)
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c (Å)
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12.1846(9)
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15.8854(14)
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13.7513(8)
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α(°)
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101.6720(10)
|
|
85.4810(10)
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β(°)
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96.3530(10)
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103.7560(10)
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84.5190(10)
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γ(°)
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90.6220(10)
|
|
71.5330(10)
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V (Å 3)
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1331.10(17)
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2630.9(4)
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1468.90(14)
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Z
|
2
|
4
|
2
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Crystal size (mm)
|
0.18 0.11 0.06
|
0.16 0.12 0.09
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0.16 0.12 0.11
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Density (calculated) (g/cm-3)
|
1.996
|
2.032
|
1.890
|
Absorption coefficient (mm-1)
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4.471
|
4.617
|
4.230
|
F(000)
|
788.0
|
1580.0
|
828
|
θrange for data collection(°)
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2.17 to 27.51
|
2.29 to 27.62
|
2.27 to 25.03
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Limiting indices
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-12<=h<=11, -14<=k<=15, -15<=l<=7
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-8<=h<=14, -19<=k<=14, -20<=l<=19
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-9<=h<=10, -11<=k<=15, -14<=l<=16
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Reflections collected
|
7330
|
14463
|
6845
|
Independent reflections
|
6365 [R(int) = 0.0446]
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10366 [R(int) = 0.0179]
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5825 [R(int) = 0.0553]
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Completeness to θ
|
97.0 %
|
99.6 %
|
97.3 %
|
Refinement method
|
Full-matrix least-squares on F2
|
Full-matrix least-squares on F2
|
Full-matrix least-squares on F2
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Data/restraints/parameters
|
6365 / 45 / 761
|
10366 / 1 / 762
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5825 / 483 / 803
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Goodness-of-fit on F2
|
0.852
|
1.009
|
1.030
|
Final R indices [I>2sigma(I)]
|
R1 = 0.0457, wR2 = 0.1132
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R1 = 0.0230, wR2 = 0.0510
|
R1 = 0.0305, wR2 = 0.0799
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R indices (all data)
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R1 = 0.0474, wR2 = 0.1148
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R1 = 0.0247, wR2 = 0.0514
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R1 = 0.0316, wR2 = 0.0811
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Absolute structure parameter
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0.019(17)
|
0.024(7)
|
0.003(9)
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Largest diff. peak and hole (e Å-3)
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3.248 and -2.170
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0.794 and -0.906
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2.073 and -1.147
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