data_ _chemical_name_mineral ZIF-9-III _cell_length_a 16.106(14) _cell_length_b 16.0452(98) _cell_length_c 19.512(11) _cell_angle_alpha 90 _cell_angle_beta 96.622(57) _cell_angle_gamma 90 _cell_volume 5008.7(61) _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, y, -z+1/2' 'x, -y, z+1/2' 'x, y, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' 'x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Co1 Co 0 1 1.085(13) 0.75 0.5 1.2(13) Co2 Co 0 1.2445(72) 1.3301(40) 0.75 1 1.2(13) Co3 Co 0 1 1.586(14) 0.75 0.5 1.2(13) C1A C 0 1.148121 1.178377 0.7292112 1 6.0(31) H1A H 0 1.179778 1.152736 0.7661428 1 6.0(31) C2A C 0 1.048748 1.203781 0.6484828 1 6.0(31) C6A C 0 1.110359 1.264625 0.6466104 1 6.0(31) C7A C 0 1.103371 1.326172 0.5964127 1 6.0(31) H7A H 0 1.144326 1.366753 0.5950393 1 6.0(31) C5A C 0 1.033343 1.324905 0.5483424 1 6.0(31) H5A H 0 1.027057 1.365177 0.513917 1 6.0(31) C4A C 0 0.9715648 1.263728 0.5506983 1 6.0(31) H4A H 0 0.9253546 1.26426 0.5173466 1 6.0(31) C3A C 0 0.9771581 1.202935 0.6007549 1 6.0(31) H3A H 0 0.9353988 1.163211 0.6026657 1 6.0(31) C1B C 0 0.8428919 0.9844773 0.7303708 1 6.0(31) H1B H 0 0.8214162 1.011186 0.7667492 1 6.0(31) C2B C 0 0.8609 0.8944065 0.6517712 1 6.0(31) C6B C 0 0.9212207 0.9566899 0.6507405 1 6.0(31) C7B C 0 0.9820173 0.9523843 0.6060257 1 6.0(31) H7B H 0 1.022275 0.9937694 0.6052489 1 6.0(31) C5B C 0 0.9807298 0.8841789 0.5627138 1 6.0(31) H5B H 0 1.020866 0.8794096 0.5323407 1 6.0(31) C4B C 0 0.9197476 0.8219856 0.563889 1 6.0(31) H4B H 0 0.920834 0.7765674 0.534356 1 6.0(31) C3B C 0 0.8583927 0.8260029 0.6073563 1 6.0(31) H3B H 0 0.8173588 0.7851628 0.6072211 1 6.0(31) C1C C 0 1.400649 1.206767 0.7880734 1 6.0(31) H1C H 0 1.423029 1.233715 0.7522439 1 6.0(31) C2C C 0 1.322759 1.179453 0.8676719 1 6.0(31) C3C C 0 1.264493 1.179568 0.9153934 1 6.0(31) H3C H 0 1.223767 1.220733 0.9151441 1 6.0(31) C4C C 0 1.270442 1.11581 0.9628659 1 6.0(31) H4C H 0 1.233496 1.114643 0.9961654 1 6.0(31) C5C C 0 1.330467 1.052537 0.9626645 1 6.0(31) H5C H 0 1.33218 1.010305 0.9953772 1 6.0(31) C7C C 0 1.387061 1.052076 0.914584 1 6.0(31) H7C H 0 1.4268 1.010118 0.9142614 1 6.0(31) C6C C 0 1.382496 1.116549 0.8670015 1 6.0(31) C1D C 0 1.077519 1.465 0.7454839 1 6.0(31) H1D H 0 1.046561 1.439728 0.7080031 1 6.0(31) C2D C 0 1.11476 1.550492 0.8282717 1 6.0(31) C3D C 0 1.122438 1.615642 0.8760132 1 6.0(31) H3D H 0 1.079873 1.654362 0.8784608 1 6.0(31) C4D C 0 1.196178 1.619756 0.9191689 1 6.0(31) H4D H 0 1.204034 1.663144 0.950893 1 6.0(31) C5D C 0 1.259898 1.560627 0.9168286 1 6.0(31) H5D H 0 1.308615 1.565325 0.9471 1 6.0(31) C7D C 0 1.251317 1.495543 0.8702048 1 6.0(31) H7D H 0 1.293395 1.456182 0.8686443 1 6.0(31) C6D C 0 1.177781 1.491251 0.825787 1 6.0(31) N1A N 0 1.074207 1.149062 0.7018355 1 6.0(31) N3A N 0 1.173065 1.247705 0.69924 1 6.0(31) N1B N 0 0.8113028 0.9134204 0.7032289 1 6.0(31) N3B N 0 0.908009 1.014262 0.7010139 1 6.0(31) N3C N 0 1.431211 1.134783 0.8151239 1 6.0(31) N1C N 0 1.335514 1.236703 0.8166501 1 6.0(31) N3D N 0 1.152269 1.436525 0.7728475 1 6.0(31) N1D N 0 1.05103 1.532523 0.7763196 1 6.0(31)