Three-Dimensional Porous Coordination Polymer Functionalized with Amide Groups Based on Tridentate Ligand: Selective Sorption and Catalysis
Shinpei Hasegawa; Satoshi Horike; Ryotaro Matsuda; Shuhei Furukawa; Katsunori Mochizuki; Yoshinori Kinoshita; Susumu Kitagawa; Journal of the American Chemical Society 129 (2007) 2607–2614; doi:10.1021/ja067374y

data_4109146
_publ_contact_author_address     ' Nishikyo-ku, Kyoto 615-8510, Japan '
_publ_contact_author_email       ' kitagawa@sbchem.kyoto-u.ac.jp'
_publ_contact_author_fax         ' +81-75-383-2732 '
_publ_contact_author_name        ' Susumu Kitagawa'
_publ_contact_author_phone       ' +81-75-383-2733 '
_publ_section_title
;
 Three-Dimensional Porous Coordination Polymer Functionalized with Amide
 Groups Based on Tridentate Ligand: Selective Sorption and Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2607
_journal_page_last               2614
_journal_paper_doi               10.1021/ja067374y
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C48 H36 Cd N16 O12 '
_chemical_formula_sum            'C48 H36 Cd N16 O12'
_chemical_formula_weight         1085.30
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.756(4)
_cell_length_b                   24.756(4)
_cell_length_c                   24.756(4)
_cell_measurement_reflns_used    21464
_cell_measurement_temperature    238
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     15172(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9433
_diffrn_measured_fraction_theta_max 0.9433
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            84868
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_description       prism
_exptl_crystal_F_000             4423.68
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.76
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1350
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    400798000.0000    539973000.0000    139662000.0000
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2160
_reflns_number_gt                1350
_reflns_number_total             2896
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja067374ysi20061223_084705.cif
_cod_data_source_block           '__Cd4btapa_assynthesis'
_cod_original_cell_volume        15171.6(43)
_cod_original_formula_sum        'C48 H36 Cd N16 O12 '
_cod_database_code               4109146