data_ZIF-8 _audit_creation_method RASPA-1.0 _audit_creation_date 2011-3-6 _audit_author_name 'David Dubbeldam' _citation_author_name 'K.S. Park, Z. Ni, A.P. Cote, J.Y. Choi, R.D. Huang, F.J. Uribe-Romo, H.K. Chae, M. O’Keeffe, and O.M. Yaghi' _citation_title 'Exceptional chemical and thermal stability of zeolitic imidazolate frameworks' _citation_journal_abbrev 'P. Natl. Acad. Sci. USA' _citation_journal_volume 103 _citation_journal_number 27 _citation_page_first 10186 _citation_page_last 10191 _citation_year 2006 _cell_length_a 16.991 _cell_length_b 16.991 _cell_length_c 16.991 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4905.2 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_charge C1 C 0.37705 0.0079 0.62295 0 C2 C 0.36851 0.89914 0.6875 0 H2 H 0.3777 0.8589 0.7234 0 C3 C 0.4061 0.0855 0.5939 0 N1 N 0.40973 0.96832 0.68278 0 Zn1 Zn 0.5 0 0.75 0 C1 C 0.0079 0.62295 0.37705 0 C2 C 0.89914 0.63149 0.3125 0 H2 H 0.8589 0.6223 0.2766 0 C3 C 0.0855 0.5939 0.4061 0 N1 N 0.96832 0.59027 0.31722 0 Zn1 Zn 0 0.5 0.25 0 C1 C 0.62295 0.9921 0.62295 0 C2 C 0.63149 0.10086 0.6875 0 H2 H 0.6223 0.1411 0.7234 0 C3 C 0.5939 0.9145 0.5939 0 H3A H 0.5413 0.9202 0.5743 0 H3B H 0.5942 0.8772 0.6364 0 H3C H 0.6276 0.8961 0.5525 0 N1 N 0.59027 0.03168 0.68278 0 C1 C 0.9921 0.37705 0.37705 0 C2 C 0.10086 0.36851 0.3125 0 H2 H 0.1411 0.3777 0.2766 0 C3 C 0.9145 0.4061 0.4061 0 H3A H 0.9202 0.4587 0.4257 0 H3B H 0.8772 0.4058 0.3636 0 H3C H 0.8961 0.3724 0.4475 0 N1 N 0.03168 0.40973 0.31722 0 C1 C 0.37705 0.9921 0.37705 0 C2 C 0.36851 0.10086 0.3125 0 H2 H 0.3777 0.1411 0.2766 0 C3 C 0.4061 0.9145 0.4061 0 N1 N 0.40973 0.03168 0.31722 0 Zn1 Zn 0.5 0 0.25 0 C1 C 0.9921 0.62295 0.62295 0 C2 C 0.10086 0.63149 0.6875 0 H2 H 0.1411 0.6223 0.7234 0 C3 C 0.9145 0.5939 0.5939 0 N1 N 0.03168 0.59027 0.68278 0 Zn1 Zn 0 0.5 0.75 0 C1 C 0.62295 0.0079 0.37705 0 C2 C 0.63149 0.89914 0.3125 0 H2 H 0.6223 0.8589 0.2766 0 C3 C 0.5939 0.0855 0.4061 0 H3A H 0.5413 0.0798 0.4257 0 H3B H 0.5942 0.1228 0.3636 0 H3C H 0.6276 0.1039 0.4475 0 N1 N 0.59027 0.96832 0.31722 0 C1 C 0.0079 0.37705 0.62295 0 C2 C 0.89914 0.36851 0.6875 0 H2 H 0.8589 0.3777 0.7234 0 C3 C 0.0855 0.4061 0.5939 0 H3A H 0.0798 0.4587 0.5743 0 H3B H 0.1228 0.4058 0.6364 0 H3C H 0.1039 0.3724 0.5525 0 N1 N 0.96832 0.40973 0.68278 0 C1 C 0.62295 0.37705 0.0079 0 C2 C 0.6875 0.36851 0.89914 0 H2 H 0.7234 0.3777 0.8589 0 C3 C 0.5939 0.4061 0.0855 0 N1 N 0.68278 0.40973 0.96832 0 Zn1 Zn 0.75 0.5 0 0 C1 C 0.37705 0.37705 0.9921 0 C2 C 0.36851 0.3125 0.10086 0 H2 H 0.3777 0.2766 0.1411 0 C3 C 0.4061 0.4061 0.9145 0 H3A H 0.4587 0.4257 0.9202 0 H3B H 0.4058 0.3636 0.8772 0 H3C H 0.3724 0.4475 0.8961 0 N1 N 0.40973 0.31722 0.03168 0 Zn1 Zn 0.5 0.25 0 0 C1 C 0.37705 0.62295 0.0079 0 C2 C 0.3125 0.63149 0.89914 0 H2 H 0.2766 0.6223 0.8589 0 C3 C 0.4061 0.5939 0.0855 0 N1 N 0.31722 0.59027 0.96832 0 Zn1 Zn 0.25 0.5 0 0 C1 C 0.62295 0.62295 0.9921 0 C2 C 0.63149 0.6875 0.10086 0 H2 H 0.6223 0.7234 0.1411 0 C3 C 0.5939 0.5939 0.9145 0 H3A H 0.5413 0.5743 0.9202 0 H3B H 0.5942 0.6364 0.8772 0 H3C H 0.6276 0.5525 0.8961 0 N1 N 0.59027 0.68278 0.03168 0 Zn1 Zn 0.5 0.75 0 0 C2 C 0.6875 0.63149 0.10086 0 H2 H 0.7234 0.6223 0.1411 0 N1 N 0.68278 0.59027 0.03168 0 C2 C 0.63149 0.3125 0.89914 0 H2 H 0.6223 0.2766 0.8589 0 H3A H 0.5413 0.4257 0.0798 0 H3B H 0.5942 0.3636 0.1228 0 H3C H 0.6276 0.4475 0.1039 0 N1 N 0.59027 0.31722 0.96832 0 C2 C 0.3125 0.36851 0.10086 0 H2 H 0.2766 0.3777 0.1411 0 N1 N 0.31722 0.40973 0.03168 0 C2 C 0.36851 0.6875 0.89914 0 H2 H 0.3777 0.7234 0.8589 0 H3A H 0.4587 0.5743 0.0798 0 H3B H 0.4058 0.6364 0.1228 0 H3C H 0.3724 0.5525 0.1039 0 N1 N 0.40973 0.68278 0.96832 0 C2 C 0.89914 0.6875 0.36851 0 H2 H 0.8589 0.7234 0.3777 0 H3A H 0.0798 0.5743 0.4587 0 H3B H 0.1228 0.6364 0.4058 0 H3C H 0.1039 0.5525 0.3724 0 N1 N 0.96832 0.68278 0.40973 0 Zn1 Zn 0 0.75 0.5 0 C2 C 0.89914 0.3125 0.63149 0 H2 H 0.8589 0.2766 0.6223 0 N1 N 0.96832 0.31722 0.59027 0 Zn1 Zn 0 0.25 0.5 0 C2 C 0.3125 0.10086 0.36851 0 H2 H 0.2766 0.1411 0.3777 0 H3A H 0.4257 0.9202 0.4587 0 H3B H 0.3636 0.8772 0.4058 0 H3C H 0.4475 0.8961 0.3724 0 N1 N 0.31722 0.03168 0.40973 0 Zn1 Zn 0.25 0 0.5 0 C2 C 0.10086 0.6875 0.63149 0 H2 H 0.1411 0.7234 0.6223 0 H3A H 0.9202 0.5743 0.5413 0 H3B H 0.8772 0.6364 0.5942 0 H3C H 0.8961 0.5525 0.6276 0 N1 N 0.03168 0.68278 0.59027 0 C2 C 0.6875 0.89914 0.36851 0 H2 H 0.7234 0.8589 0.3777 0 N1 N 0.68278 0.96832 0.40973 0 Zn1 Zn 0.75 0 0.5 0 C2 C 0.10086 0.3125 0.36851 0 H2 H 0.1411 0.2766 0.3777 0 N1 N 0.03168 0.31722 0.40973 0 C2 C 0.3125 0.89914 0.63149 0 H2 H 0.2766 0.8589 0.6223 0 H3A H 0.4257 0.0798 0.5413 0 H3B H 0.3636 0.1228 0.5942 0 H3C H 0.4475 0.1039 0.6276 0 N1 N 0.31722 0.96832 0.59027 0 C2 C 0.6875 0.10086 0.63149 0 H2 H 0.7234 0.1411 0.6223 0 N1 N 0.68278 0.03168 0.59027 0 C1 C 0.87705 0.5079 0.12295 0 C2 C 0.86851 0.39914 0.1875 0 H2 H 0.8777 0.3589 0.2234 0 C3 C 0.9061 0.5855 0.0939 0 H3A H 0.9587 0.5798 0.0743 0 H3B H 0.9058 0.6228 0.1364 0 H3C H 0.8724 0.6039 0.0525 0 N1 N 0.90973 0.46832 0.18278 0 C1 C 0.5079 0.12295 0.87705 0 C2 C 0.39914 0.13149 0.8125 0 H2 H 0.3589 0.1223 0.7766 0 C3 C 0.5855 0.0939 0.9061 0 N1 N 0.46832 0.09027 0.81722 0 C1 C 0.12295 0.4921 0.12295 0 C2 C 0.13149 0.60086 0.1875 0 H2 H 0.1223 0.6411 0.2234 0 C3 C 0.0939 0.4145 0.0939 0 H3A H 0.0413 0.4202 0.0743 0 H3B H 0.0942 0.3772 0.1364 0 H3C H 0.1276 0.3961 0.0525 0 N1 N 0.09027 0.53168 0.18278 0 C1 C 0.4921 0.87705 0.87705 0 C2 C 0.60086 0.86851 0.8125 0 H2 H 0.6411 0.8777 0.7766 0 C3 C 0.4145 0.9061 0.9061 0 H3A H 0.4202 0.9587 0.9257 0 H3B H 0.3772 0.9058 0.8636 0 H3C H 0.3961 0.8724 0.9475 0 N1 N 0.53168 0.90973 0.81722 0 C1 C 0.87705 0.4921 0.87705 0 C2 C 0.86851 0.60086 0.8125 0 H2 H 0.8777 0.6411 0.7766 0 C3 C 0.9061 0.4145 0.9061 0 H3A H 0.9587 0.4202 0.9257 0 H3B H 0.9058 0.3772 0.8636 0 H3C H 0.8724 0.3961 0.9475 0 N1 N 0.90973 0.53168 0.81722 0 C1 C 0.4921 0.12295 0.12295 0 C2 C 0.60086 0.13149 0.1875 0 H2 H 0.6411 0.1223 0.2234 0 C3 C 0.4145 0.0939 0.0939 0 N1 N 0.53168 0.09027 0.18278 0 C1 C 0.12295 0.5079 0.87705 0 C2 C 0.13149 0.39914 0.8125 0 H2 H 0.1223 0.3589 0.7766 0 C3 C 0.0939 0.5855 0.9061 0 N1 N 0.09027 0.46832 0.81722 0 C1 C 0.5079 0.87705 0.12295 0 C2 C 0.39914 0.86851 0.1875 0 H2 H 0.3589 0.8777 0.2234 0 C3 C 0.5855 0.9061 0.0939 0 N1 N 0.46832 0.90973 0.18278 0 C1 C 0.12295 0.87705 0.5079 0 C2 C 0.1875 0.86851 0.39914 0 H2 H 0.2234 0.8777 0.3589 0 C3 C 0.0939 0.9061 0.5855 0 N1 N 0.18278 0.90973 0.46832 0 C1 C 0.87705 0.87705 0.4921 0 C2 C 0.86851 0.8125 0.60086 0 H2 H 0.8777 0.7766 0.6411 0 C3 C 0.9061 0.9061 0.4145 0 H3A H 0.9587 0.9257 0.4202 0 H3B H 0.9058 0.8636 0.3772 0 H3C H 0.8724 0.9475 0.3961 0 N1 N 0.90973 0.81722 0.53168 0 C1 C 0.87705 0.12295 0.5079 0 C2 C 0.8125 0.13149 0.39914 0 H2 H 0.7766 0.1223 0.3589 0 C3 C 0.9061 0.0939 0.5855 0 N1 N 0.81722 0.09027 0.46832 0 C1 C 0.12295 0.12295 0.4921 0 C2 C 0.13149 0.1875 0.60086 0 H2 H 0.1223 0.2234 0.6411 0 C3 C 0.0939 0.0939 0.4145 0 H3A H 0.0413 0.0743 0.4202 0 H3B H 0.0942 0.1364 0.3772 0 H3C H 0.1276 0.0525 0.3961 0 N1 N 0.09027 0.18278 0.53168 0 C2 C 0.1875 0.13149 0.60086 0 H2 H 0.2234 0.1223 0.6411 0 N1 N 0.18278 0.09027 0.53168 0 C2 C 0.13149 0.8125 0.39914 0 H2 H 0.1223 0.7766 0.3589 0 H3A H 0.0413 0.9257 0.5798 0 H3B H 0.0942 0.8636 0.6228 0 H3C H 0.1276 0.9475 0.6039 0 N1 N 0.09027 0.81722 0.46832 0 C2 C 0.8125 0.86851 0.60086 0 H2 H 0.7766 0.8777 0.6411 0 N1 N 0.81722 0.90973 0.53168 0 C2 C 0.86851 0.1875 0.39914 0 H2 H 0.8777 0.2234 0.3589 0 H3A H 0.9587 0.0743 0.5798 0 H3B H 0.9058 0.1364 0.6228 0 H3C H 0.8724 0.0525 0.6039 0 N1 N 0.90973 0.18278 0.46832 0 C2 C 0.39914 0.1875 0.86851 0 H2 H 0.3589 0.2234 0.8777 0 H3A H 0.5798 0.0743 0.9587 0 H3B H 0.6228 0.1364 0.9058 0 H3C H 0.6039 0.0525 0.8724 0 N1 N 0.46832 0.18278 0.90973 0 C2 C 0.39914 0.8125 0.13149 0 H2 H 0.3589 0.7766 0.1223 0 H3A H 0.5798 0.9257 0.0413 0 H3B H 0.6228 0.8636 0.0942 0 H3C H 0.6039 0.9475 0.1276 0 N1 N 0.46832 0.81722 0.09027 0 C2 C 0.8125 0.60086 0.86851 0 H2 H 0.7766 0.6411 0.8777 0 N1 N 0.81722 0.53168 0.90973 0 C2 C 0.60086 0.1875 0.13149 0 H2 H 0.6411 0.2234 0.1223 0 H3A H 0.4202 0.0743 0.0413 0 H3B H 0.3772 0.1364 0.0942 0 H3C H 0.3961 0.0525 0.1276 0 N1 N 0.53168 0.18278 0.09027 0 C2 C 0.1875 0.39914 0.86851 0 H2 H 0.2234 0.3589 0.8777 0 H3A H 0.0743 0.5798 0.9587 0 H3B H 0.1364 0.6228 0.9058 0 H3C H 0.0525 0.6039 0.8724 0 N1 N 0.18278 0.46832 0.90973 0 C2 C 0.60086 0.8125 0.86851 0 H2 H 0.6411 0.7766 0.8777 0 N1 N 0.53168 0.81722 0.90973 0 C2 C 0.8125 0.39914 0.13149 0 H2 H 0.7766 0.3589 0.1223 0 N1 N 0.81722 0.46832 0.09027 0 C2 C 0.1875 0.60086 0.13149 0 H2 H 0.2234 0.6411 0.1223 0 N1 N 0.18278 0.53168 0.09027 0