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ZIF-8.cif
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315 lines (307 loc) · 15.1 KB
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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