As an extrarole behavior of staffs driven by the pro-social motivation, constructive deviance has become an increasingly important issue in the organizational management community. However, empirical and theoretical evidences on the relationship between leadership style and constructive deviance were still equivocal and whether and how leadership style affects constructive deviance remains unclear. Caused by individual perceptions and organizational environmental stimulus, this study introduces different levels of factors in this empirical research. Based on the date collected from 394 knowledge-oriented staffs in 16 enterprises, this paper discusses the mechanism and boundary conditions under which a differential leadership influences staffs’ constructive deviance, the mediating effect of the intrinsic motivation, the moderating of the perceived insider status and team motivational climates in the context of Chinese organizations. The results indicate that the differential leadership has a significant positive influence on knowledge-oriented staffs’ constructive deviance and intrinsic motivation has a complete mediating effect on this route of influence. The relationship between differential leadership and constructive deviance is positively moderated by intrinsic motivation and mastery climate, negatively moderated by the performance climate. All the moderating effects are mediated by the intrinsic motivation. The findings reveal the mechanism of knowledge-oriented staffs’ constructive deviance, and provide theoretical and practical guidance for the organization managers to scientifically treat staffs’ constructive deviance.