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 