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. 2020 May 13;10(31):18200–18221. doi: 10.1039/d0ra03192e

Crystallographic data for 9 to 13.

9 10a 10b 10c 11monoclinic 11triclinic 12 13
Empirical formula C24H22ClN3O4Zn C31H34N6O4.5Zn C28H26Cl6N4O4Zn C27H26Cl2N4O4Zn C36H31N5O6Zn C36H31N5O6Zn C28H30N4O6Zn C36H31N5O7Zn
Formula weight 517.26 628.01 760.60 606.79 695.03 695.03 583.93 711.03
Crystal system Monoclinic Triclinic Monoclinic Triclinic Monoclinic Triclinic Monoclinic Monoclinic
Space group P2/c P P21/n P P21/c P P21/n P21/n
T [K] 150.00(10) 150.00(10) 150.00(10) 125.00(10) 150.00(10) 150.00(10) 150.00(10) 150.00(10)
λ [Å] 0.71073 0.71073 0.71073 0.71073 0.71073 0.71073 0.71073 0.71073
a [Å] 9.5603(6) 7.9798(2) 10.2026(3) 7.9088(2) 10.1666(6) 9.3854(9) 10.6517(5) 13.0755(4)
b [Å] 6.7219(8) 12.1068(3) 20.3546(5) 12.5987(4) 17.0493(12) 12.6764(12) 17.8533(8) 12.9618(5)
c [Å] 17.1475(12) 15.2595(4) 15.8428(5) 14.7809(5) 18.2066(9) 13.5914(12) 13.5909(5) 20.0571(7)
α [°] 90 81.018(2) 90 114.123(3) 90 93.234(8) 90 90
β [°] 91.675(7) 78.984(2) 97.780(2) 99.089(2) 101.886(5) 90.556(8) 91.999(4) 93.157(3)
γ [°] 90 86.388(2) 90 93.237(2) 90 99.664(9) 90 90
V3] 1101.49(17) 1428.47(6) 3259.79(16) 1315.26(8) 3088.1(3) 1591.2(3) 2582.98(19) 3394.2(2)
Z 2 2 4 2 4 2 4 4
D calc [g cm−3] 1.560 1.460 1.550 1.532 1.495 1.451 1.502 1.391
μ [mm−1] 1.274 0.910 1.285 1.179 0.853 0.828 1.003 0.780
Collected reflections 5444 24 625 38 010 20 933 17 097 11 616 12 761 16 839
Unique reflections 2536 6572 7490 6040 7095 7130 5925 7775
Observed reflections 2178 6213 6163 5319 5059 2271 4521 5844
R int 0.0325 0.0273 0.0340 0.0326 0.0431 0.3299 0.0242 0.0286
R 1 (I > 2σ(I)) 0.0350 0.0374 0.0430 0.0382 0.0648 0.1638 0.0344 0.0397
wR 2 (all data) 0.0867 0.0874 0.1082 0.1030 0.1616 0.4640 0.0888 0.1033