X-ray diffraction (XRD) ()

dataset for X-ray diffraction (XRD) Crystal Data for C41H25N5Zn (M =653.03 g/mol): monoclinic, space group P21/c (no. 14), a = 16.2510(7) Å, b = 8.5902(4) Å, c = 23.7078(13) Å, β = 107.775(3)°, V = 3151.6(3) Å3, Z = 4, T = 180 K, μ(GaKα) = 0.900 mm-1, Dcalc = 1.376 g/cm3, 34515 reflections measured (4.968° ≤ 2Θ ≤ 125.086°), 7550 unique (Rint = 0.0163, Rsigma = 0.0097) which were used in all calculations. The final R1 was 0.0286 (I > 2σ(I)) and wR2 was 0.0834 (all data).

本数据集为C41H25N5Zn的X射线衍射（X-ray diffraction, XRD）晶体数据，其摩尔质量M=653.03 g/mol：晶体属于单斜晶系，空间群为P2₁/c（序号14），晶胞参数为a=16.2510(7) Å，b=8.5902(4) Å，c=23.7078(13) Å，β=107.775(3)°，晶胞体积V=3151.6(3) ų，Z=4，测试温度T=180 K，GaKα辐射下的线吸收系数μ=0.900 mm⁻¹，计算密度Dcalc=1.376 g/cm³；共测得34515个衍射点，衍射角范围为4.968° ≤ 2Θ ≤ 125.086°，其中独立衍射点共7550个（Rint=0.0163，Rsigma=0.0097），所有计算均采用该批独立衍射点数据。最终精修结果如下：对于I>2σ(I)的衍射数据，R1因子为0.0286；对于全部衍射数据，wR2因子为0.0834。