# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_RIETAN_publ _journal_coden_Cambridge 182 #=========================================================================== _audit_creation_date 2004-06-24 _audit_creation_method 'Converted from *.lst using lst2cif' #=========================================================================== # SUBMISSION DETAILS _publ_contact_author_name ' Susumu Kitagawa' _publ_contact_author_address ; Dept. of Synthetic Chem. and Biological Chem. Kyoto University Katsura Nishikyo-ku Kyoto 615-8510 JAPAN ; _publ_contact_author_email kitagawa@sbchem.kyoto-u.ac.jp _publ_requested_journal ' Chemical Communication ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' #=========================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) #_journal_name_full #_journal_year #_journal_volume #_journal_issue #_journal_page_first #_journal_page_last #=========================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Motion of Methanol Adsorbed in Porous Coordination Polymer with Paramagnetic Metal ions ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name 'Susumu Kitagawa' 'Kazunaka Endo' 'Satoshi Horike' 'Takahiro Iijima' 'Ryo Kitaura' 'Yoshiki Kubota' 'Ryotaro Matsuda' 'Masaki Takata' #=========================================================================== # TEXT _publ_section_synopsis ; ; _publ_section_abstract ; ; _publ_section_comment ; ; _publ_section_exptl_prep ; ; _publ_section_exptl_refinement ; ; _publ_section_references ; ; _publ_section_figure_captions ; ; _publ_section_acknowledgements ; ; #=========================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_RIETAN_phase_1 _database_code_depnum_ccdc_archive 'CCDC 244353' _pd_block_id 2004-06-24|PHASE_01|..creator_name..|..instr_name.. _pd_phase_name CPL1-MeOH _cell_length_a 4.70959 _cell_length_b 20.04170 _cell_length_c 11.09470 _cell_angle_alpha 90.0 _cell_angle_beta 96.8435 _cell_angle_gamma 90.0 _cell_volume 1039.7476 _cell_formula_units C9H4N3O5Cu _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Cu1 4 1.0 0.696(1) 0.1605(3) 0.0579(6) Biso 2.577 Cu2+ O2 4 1.0 0.887(6) 0.127(1) 0.229(2) Biso 1.7(4) O O3 4 1.0 1.131(5) 0.173(1) 0.381(2) Biso 1.7(4) O O4 4 1.0 1.507(5) 0.311(1) 0.401(2) Biso 1.7(4) O O5 4 1.0 1.130(5) 0.332(1) 0.490(2) Biso 1.7(4) O N6 4 1.0 0.763(6) 0.248(1) 0.121(3) Biso 0.2(5) N N7 4 1.0 0.952(6) 0.369(1) 0.240(3) Biso 0.2(5) N N8 4 1.0 0.589(7) 0.060(1) 0.027(4) Biso 0.2(5) N C9 4 1.0 0.946(8) 0.250(3) 0.227(4) Biso 2.6(4) C C10 4 1.0 1.04(1) 0.309(2) 0.286(5) Biso 2.6(4) C C11 4 1.0 0.79(1) 0.371(2) 0.132(4) Biso 2.6(4) C C12 4 1.0 0.691(9) 0.311(2) 0.077(4) Biso 2.6(4) C C13 4 1.0 1.001(8) 0.178(2) 0.278(4) Biso 2.6(4) C C14 4 1.0 1.242(8) 0.312(2) 0.402(4) Biso 2.6(4) C C15 4 1.0 0.44(1) 0.031(3) 0.095(4) Biso 2.6(4) C C16 4 1.0 0.653(6) 0.032(3) -0.069(4) Biso 2.6(4) C H17 4 1.0 0.73455 0.40716 0.08716 Biso 0.831 H H18 4 1.0 0.56177 0.30709 -0.00444 Biso 0.831 H H19 4 1.0 0.3777 0.04599 0.1731 Biso 0.831 H H20 4 1.0 0.77956 0.05866 -0.11468 Biso 0.831 H O21 4 1.0 0.69(5) 0.01(1) 0.46(6) Biso 82.2(2) O C22 4 1.0 0.9(2) 0.01(2) 0.39(3) Biso 81.0(7) C