The crystal structure of ceftriaxone sodium hemiheptahydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Ceftriaxone sodium hemiheptahydrate crystallizes in the space group C2 (#5) with a = 30.56 492(16), b = 4.75 264(2), c = 18.54 978(16) Å, β = 90.3545(6), V = 2694.562(21) Å3, and Z = 4. Both Na exhibit trigonal bipyramidal coordination. Prominent in the structure are alternating Na/O and organic layers perpendicular to the c-axis. There are many O–H⋯O hydrogen bonds involving the water molecules and the ionized portions of the anion. There are a surprising number of C–H⋯S hydrogen bonds, as well as C–H⋯N and C–H⋯O hydrogen bonds. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™.

中文翻译：

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头孢曲松钠半七水合物的晶体结构，C18H16N8O7S3Na2(H2O)3.5

头孢曲松钠半七水合物的晶体结构已使用同步加速器 X 射线粉末衍射数据进行求解和改进，并使用密度泛函技术进行了优化。头孢曲松钠半七水合物在空间群中结晶C2 (#5) 与一种= 30.56 492(16),b= 4.75 264(2),C= 18.54 978(16) 埃，β= 90.3545(6),五= 2694.562(21) Å3， 和Z= 4. Na 都表现出三角双锥配位。结构中突出的是交替的 Na / O 和垂直于C-轴。有许多 O-H⋯O 氢键涉及水分子和阴离子的电离部分。有数量惊人的 C-H⋯S 氢键，以及 C-H⋯N 和 C-H⋯O 氢键。粉末图案已提交给 ICDD 以纳入粉末衍射文件™。