# Supplementary Material (ESI) for Chemical Science # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address R.Matsuda ; ExploratoryResearch for Advanced Technology (ERATO) Kitagawa Integrated Pores Project Japan Science and Technology Agency(JST) 93 Chudoji-Awatacho, Shimogyo-ku, Kyoto 600-8815 JAPAN ; T.Tujino ; Department of Synthetic Chemistry and Biological Chemistry Graduate School of Engineering Kyoto University Katsura, Nishikyo-ku, Kyoto 615-8510 JAPAN ; H.Sato ; ExploratoryResearch for Advanced Technology (ERATO) Kitagawa Integrated Pores Project Japan Science and Technology Agency(JST) 93 Chudoji-Awatacho, Shimogyo-ku, Kyoto 600-8815 JAPAN ; Y.Kubota ; Department of Physical Science Graduate School of Science Osaka Prefecture University Osaka 590-0035 JAPAN ; K.Morishige ; Department of Chemistry Faculty of Science Okayama University of Science Okayama 700-0005 JAPAN ; M.Takata ; RIKEN SPring-8 Center, Hyogo 679-5148 JAPAN ; ; S.Kitagawa ; ; Institute for Integrated Cell-Material Sciences Kyoto University, Kyoto 615-8510 JAPAN ; _publ_contact_author_address ; ERATO Kitagawa Integrated Pores Project Japan Science and Technology Agency 93 Chudoji-Awatacho Shimogyo-ku Kyoto 600-8815 JAPAN ; _publ_contact_author_email ryotaro.matsuda@kip.jst.go.jp _publ_contact_author_fax +81-75-322-4711 _publ_contact_author_phone +81-75-325-3572 #====================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Dr. Ryotaro Matsuda' # 3. TITLE AND AUTHOR LIST _publ_section_title ; Temperature Responsive Channel Uniformity Impacts on Highly Guest-Selective Adsorption in a Porous Coordination Polymer ; data_CPL-2 _database_code_depnum_ccdc_archive 'CCDC 781821' #====================================================================== # 4. 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 ; ; #============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; coordination pillared layer strcuture ; _chemical_name_common 'coordination pillared layer strcuture' _chemical_formula_moiety 'C11 H6 Cu N3 O4' _chemical_formula_structural 'C11 H6 Cu N3 O4' _chemical_formula_analytical ? _chemical_formula_iupac 'C11 H6 Cu N3 O4' _chemical_formula_sum 'C11 H6 Cu N3 O4' _chemical_formula_weight 307.73 _chemical_melting_point ? _chemical_compound_source ? #============================================================================== #============================================================================== # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_name_H-M_alt '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 _cell_length_a 4.7160(3) _cell_length_b 27.833(2) _cell_length_c 10.8881(7) _cell_angle_alpha 90.0 _cell_angle_beta 96.103(7) _cell_angle_gamma 90.0 _cell_volume 1421.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 300 _pd_calibration_special_details ; ? ; _cell_special_details ; ? ; _pd_char_colour 'light blue' #======================================================================= #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _pd_instr_location ; SPring-8 ; _diffrn_ambient_temperature 300 _diffrn_source synchrotron _diffrn_detector 'Imaging Plate' _diffrn_measurement_device_type Debye-Scherrer _pd_meas_scan_method 0.01 _pd_meas_special_details ; ? ; loop_ _diffrn_radiation_type _diffrn_radiation_wavelength synchrotron 0.80092 _pd_meas_number_of_points 3411 _pd_meas_2theta_range_min 1.90 _pd_meas_2theta_range_max 36.00 _pd_meas_2theta_range_inc 0.01 _pd_calc_method 'Rietveld Refinement' #============================================================================== # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; # The next three items are given as text _pd_proc_ls_profile_function 'split Pearson VII function' _pd_proc_ls_prof_R_factor 0.0275 _pd_proc_ls_prof_wR_factor 0.0415 _pd_proc_ls_prof_wR_expected 0.0269 _refine_special_details ; ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type ? _refine_ls_weighting_sheme ? _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters ? _refine_ls_number_constraints 0 _refine_ls_goodness_of_fit_all 1.5416 _refine_ls_R_I_factor 0.0456 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 1.90 _pd_proc_2theta_range_max 36.00 _pd_proc_2theta_range_inc 0.01 #============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.38898 0.18876 0.5792 Uiso 0.2 Cu O1 4 1.0 0.5478 0.17082 0.75158 Uiso 0.242 O O2 4 1.0 0.84697 0.19469 0.90949 Uiso 0.242 O O3 4 1.0 1.18968 0.29247 0.94162 Uiso 0.242 O O4 4 1.0 0.80318 0.30367 1.03272 Uiso 0.242 O N1 4 1.0 0.4762 0.2534 0.6522 Uiso 0.242 N N2 4 1.0 0.6895 0.3353 0.764 Uiso 0.242 N N3 4 1.0 0.25998 0.12026 0.54083 Uiso 0.242 N C1 4 1.0 0.6814 0.2008 0.8167 Uiso 0.242 C C2 4 1.0 0.6404 0.2515 0.763 Uiso 0.242 C C3 4 1.0 0.4154 0.2962 0.5978 Uiso 0.242 C C4 4 1.0 0.5254 0.3368 0.6582 Uiso 0.242 C C5 4 1.0 0.7511 0.2927 0.8193 Uiso 0.242 C C6 4 1.0 0.9268 0.2966 0.9413 Uiso 0.242 C C7 4 1.0 0.08577 0.10097 0.62469 Uiso 0.242 C C8 4 1.0 0.29936 0.0956 0.43356 Uiso 0.242 C C9 4 1.0 0.19071 0.04779 0.41519 Uiso 0.242 C C10 4 1.0 -0.02683 0.0536 0.60641 Uiso 0.242 C C11 4 1.0 0.03535 0.02677 0.50371 Uiso 0.242 C H1 4 1.0 0.037 0.1194 0.6921 Uiso 1.612 H H2 4 1.0 0.402 0.1095 0.3691 Uiso 1.612 H H3 4 1.0 0.224 0.0291 0.3437 Uiso 1.612 H H4 4 1.0 -0.148 0.0405 0.6614 Uiso 1.612 H H5 4 1.0 0.301 0.298 0.52 Uiso 1.612 H H6 4 1.0 0.481 0.37 0.622 Uiso 1.612 H #====================================================================== #END OF CIF data_CPL-11 _database_code_depnum_ccdc_archive 'CCDC 781823' #====================================================================== # 4. 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 ; ; #============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; coordination pillared layer strcuture ; _chemical_name_common ? _chemical_formula_moiety 'C12 H6 Cu N5 O4' _chemical_formula_structural 'C12 H6 Cu N5 O4' _chemical_formula_analytical ? _chemical_formula_iupac 'C12 H6 Cu N5 O4' _chemical_formula_sum 'C12 H6 Cu N5 O4' _chemical_formula_weight 347.75 _chemical_melting_point ? _chemical_compound_source ? #============================================================================== #============================================================================== # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_name_H-M_alt '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 _cell_length_a 4.651(2) _cell_length_b 34.683(4) _cell_length_c 10.812(1) _cell_angle_alpha 90.0 _cell_angle_beta 95.80(2) _cell_angle_gamma 90.0 _cell_volume 1735.0(6) _cell_formula_units_Z 4 _cell_measurement_temperature 300 _pd_calibration_special_details ; ? ; _cell_special_details ; ? ; _pd_char_colour 'dark purple' #======================================================================= #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _pd_instr_location ; SPring-8 ; _diffrn_ambient_temperature 300 _diffrn_source synchrotron _diffrn_detector 'Imaging Plate' _diffrn_measurement_device_type Debye-Scherrer _pd_meas_scan_method 0.01 _pd_meas_special_details ; ? ; loop_ _diffrn_radiation_type _diffrn_radiation_wavelength synchrotron 0.80101 _pd_meas_number_of_points 2801 _pd_meas_2theta_range_min 2.0 _pd_meas_2theta_range_max 30.0 _pd_meas_2theta_range_inc 0.01 _pd_calc_method 'Rietveld Refinement' #============================================================================== # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; # The next three items are given as text _pd_proc_ls_profile_function 'split Pearson VII function' _pd_proc_ls_prof_R_factor 0.0300 _pd_proc_ls_prof_wR_factor 0.0436 _pd_proc_ls_prof_wR_expected 0.0318 _refine_special_details ; ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type ? _refine_ls_weighting_sheme ? _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters ? _refine_ls_number_constraints 20 _refine_ls_goodness_of_fit_all 1.3685 _refine_ls_R_I_factor 0.0362 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 2.0 _pd_proc_2theta_range_max 30.0 _pd_proc_2theta_range_inc 0.01 #============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_U_iso_or_equiv _atom_site_type_symbol Cu1 4 1.0 0.91605 0.19795 0.88529 Uiso 2.564 Cu O2 4 1.0 0.68291 0.18978 0.72015 Uiso 2.0 O C3 4 1.0 0.5708 0.21019 0.63233 Uiso 2.0 C O4 4 1.0 0.49513 0.19935 0.52551 Uiso 2.0 O C5 4 1.0 0.6602 0.24915 0.69669 Uiso 2.0 C N6 4 1.0 0.81472 0.24775 0.80618 Uiso 2.0 N C7 4 1.0 0.91119 0.28107 0.86186 Uiso 2.0 C C8 4 1.0 0.81301 0.31565 0.80664 Uiso 2.0 C N9 4 1.0 0.6549 0.31728 0.69965 Uiso 2.0 N C10 4 1.0 0.56732 0.28436 0.64376 Uiso 2.0 C C11 4 1.0 0.37398 0.28621 0.52126 Uiso 2.0 C O12 4 1.0 0.45077 0.30329 0.43632 Uiso 2.0 O O13 4 1.0 0.12249 0.27081 0.51264 Uiso 2.0 O C14 4 1.0 0.06033 0.41674 0.40149 Uiso 2.0 C C15 4 1.0 -0.03187 0.37785 0.38337 Uiso 2.0 C N16 4 1.0 0.11641 0.3487 0.44685 Uiso 2.0 N C17 4 1.0 0.38438 0.35503 0.50157 Uiso 2.0 C C18 4 1.0 0.49757 0.39205 0.50588 Uiso 2.0 C C19 4 1.0 0.32346 0.4225 0.47385 Uiso 2.0 C C20 4 1.0 0.44092 0.46322 0.48731 Uiso 2.0 C N21 4 1.0 0.44835 0.48562 0.38598 Uiso 2.0 N N22 4 1.0 0.5279 0.47681 0.6001 Uiso 2.0 N H23 4 1.0 1.0504 0.2793 0.9302 Uiso 1.0 H H24 4 1.0 0.8564 0.3392 0.8543 Uiso 1.0 H H25 4 1.0 -0.0533 0.4381 0.3666 Uiso 1.0 H H26 4 1.0 -0.1898 0.3745 0.3207 Uiso 1.0 H H27 4 1.0 0.4934 0.3337 0.531 Uiso 1.0 H H28 4 1.0 0.6953 0.396 0.5425 Uiso 1.0 H #====================================================================== #END OF CIF data_CPL-1 _database_code_depnum_ccdc_archive 'CCDC 781862' #====================================================================== # 4. 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 ; ; #============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; coordination pillared layer strcuture ; _chemical_name_common ? _chemical_formula_moiety 'C8 H4 Cu N3 O4' _chemical_formula_structural 'C8 H4 Cu N3 O4' _chemical_formula_analytical ? _chemical_formula_iupac 'C8 H4 Cu N3 O4' _chemical_formula_sum 'C8 H4 Cu N3 O4' _chemical_formula_weight 269.68 _chemical_melting_point ? _chemical_compound_source ? #============================================================================== #============================================================================== # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_name_H-M_alt '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 _cell_length_a 4.73310(16) _cell_length_b 19.9244(4) _cell_length_c 10.8678(3) _cell_angle_alpha 90.0 _cell_angle_beta 96.009(4) _cell_angle_gamma 90.0 _cell_volume 1019.25(5) _cell_formula_units_Z 4 _cell_measurement_temperature 390 _pd_calibration_special_details ; ? ; _cell_special_details ; ? ; _pd_char_colour 'light blue' #======================================================================= #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _pd_instr_location ; SPring-8 ; _diffrn_ambient_temperature 390 _diffrn_source synchrotron _diffrn_detector 'Imaging Plate' _diffrn_measurement_device_type Debye-Scherrer _pd_meas_scan_method 0.01 _pd_meas_special_details ; ? ; loop_ _diffrn_radiation_type _diffrn_radiation_wavelength synchrotron 0.80092 _pd_meas_number_of_points 3781 _pd_meas_2theta_range_min 2.50 _pd_meas_2theta_range_max 40.30 _pd_meas_2theta_range_inc 0.01 _pd_calc_method 'Rietveld Refinement' #============================================================================== # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; # The next three items are given as text _pd_proc_ls_profile_function 'split Pearson VII function' _pd_proc_ls_prof_R_factor 0.0275 _pd_proc_ls_prof_wR_factor 0.0415 _pd_proc_ls_prof_wR_expected 0.0251 _refine_special_details ; ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type ? _refine_ls_weighting_sheme ? _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters ? _refine_ls_number_constraints 0 _refine_ls_goodness_of_fit_all 1.09480 _refine_ls_R_I_factor 0.04992 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 2.50 _pd_proc_2theta_range_max 40.30 _pd_proc_2theta_range_inc 0.01 #============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_U_iso_or_equiv _atom_site_type_symbol Cu1 4 1.0 0.7032(7) 0.33690(7) 0.5379(3) Uios 1.33(5) Cu O1 4 1.0 0.880(2) 0.3590(2) 0.7029(9) Uios 0.8(2) O O2 4 1.0 0.165(2) 0.3183(4) 0.8574(8) Uios 0.8(2) O O3 4 1.0 0.516(1) 0.1891(6) 0.8656(8) Uios 0.8(2) O O4 4 1.0 0.150(2) 0.1697(6) 0.9682(5) Uios 0.8(2) O N1 4 1.0 0.778(2) 0.2437(1) 0.600(1) Uios 1.7(3) N N2 4 1.0 0.003(3) 0.1268(3) 0.697(1) Uios 1.7(3) N N3 4 1.0 0.575(2) 0.4337(2) 0.5091(7) Uios 1.7(3) N C1 4 1.0 0.953(4) 0.2434(3) 0.705(1) Uios 2.4(2) C C2 4 1.0 0.069(4) 0.1845(3) 0.753(1) Uios 2.4(2) C C3 4 1.0 0.826(4) 0.1273(2) 0.594(2) Uios 2.4(2) C C4 4 1.0 0.710(4) 0.1853(2) 0.542(1) Uios 2.4(2) C C5 4 1.0 0.001(3) 0.3128(3) 0.764(1) Uios 2.4(2) C C6 4 1.0 0.259(1) 0.1761(5) 0.871(1) Uios 2.4(2) C C7 4 1.0 0.453(4) 0.4634(4) 0.596(1) Uios 2.4(2) C C8 4 1.0 0.628(4) 0.4695(3) 0.412(1) Uios 2.4(2) C H1 4 1.0 0.77522 0.08467 0.55233 Uios 2.4 H H2 4 1.0 0.57906 0.18520 0.46890 Uios 2.4 H H3 4 1.0 0.41881 0.43994 0.66965 Uios 2.4 H H4 4 1.0 0.72052 0.44978 0.34854 Uios 2.4 H #====================================================================== #END OF FILE