High-resolution single-crystal X-ray diffraction dataset for 2,6-diaminopurine hydrate at 90K

The crystals of the title compound were obtained by slow solvent evaporation technique. 15 mg of 2,6-diaminopurine (approximately 0.1 mmol) was added to 5 ml of water in a glass vial and heated for ca. 15 minutes with stirring. To improve dissolving, few drops of 0.5 M NaOH solution were added. The hot mixture was allowed to cool down to the room temperature in vial, covered with a thin layer of parafilm with tiny holes to slow down the evaporation of solvent and left under a hood. After few day colorless crystals have appeared.A very high-quality single crystal of DAP∙H2O was selected and glued to the glass capillary to avoid its shifts. It was plate-like specimen with approximate dimensions 0.072 mm x 0.235 mm x 0.239 mm. Diffraction data were collected on the Bruker AXS Kappa APEXII Ultra diffractometer with MoKα radiation (rotating anode). The crystal was kept at 90 K using the Oxford Cryostream cooling device and positioned at 39.17 mm from the detector. A total of 11029 frames were measured at 0.5 deg. intervals with a variable counting time of range 0.5-60 seconds to achive resolution of 0.39 A. The total exposure time was 122.96 hours. The data indexing, and integrating were performed with Bruker SAINT software.目标化合物的晶体通过缓慢溶剂挥发法制备得到。称取15 mg（约0.1 mmol）2,6-二氨基嘌呤(2,6-diaminopurine)置于玻璃小瓶中，加入5 mL水，搅拌下加热约15分钟。为提升溶解效果，滴加少量0.5 mol/L氢氧化钠溶液。将热混合体系置于小瓶中，加盖扎有细孔的石蜡封口膜(parafilm)以减缓溶剂挥发，随后置于通风橱内静置，使其自然冷却至室温。数日后便析出无色晶体。选取一颗品质极佳的DAP·H₂O单晶，将其粘固于玻璃毛细管上以防止移位。该单晶呈片状，尺寸约为0.072 mm × 0.235 mm × 0.239 mm。衍射数据在搭载旋转阳极MoKα辐射源的布鲁克(Bruker) AXS Kappa APEXII Ultra型X射线衍射仪上收集。测试过程中采用牛津低温流(Oxford Cryostream)冷却装置将晶体维持在90 K，晶体与探测器的距离设置为39.17 mm。以0.5°的步长共采集11029帧衍射数据，采用0.5~60秒的可变计数时长，以达到0.39 Å的分辨率。总曝光时长为122.96小时。数据的索引与积分处理均通过布鲁克SAINT软件完成。

搜集汇总

背景与挑战

背景概述

该数据集是华沙大学化学系电子密度建模组提供的2,6-二氨基嘌呤水合物在90K条件下的高分辨率单晶X射线衍射数据。数据集包含通过溶剂蒸发技术获得的晶体在0.39Å分辨率下采集的11029帧原始衍射数据及结构模型文件，适用于电荷密度分析和核苷碱基的X射线衍射研究。