Porous Coordination Polymer with Pyridinium Cationic Surface, [Zn2(tpa)2(cpb)]
Masakazu Higuchi; Daisuke Tanaka; Satoshi Horike; Hirotoshi Sakamoto; Kohei Nakamura; Yohei Takashima; Yuh Hijikata; Nobuhiro Yanai; Jungeun Kim; Kenichi Kato; Yoshiki Kubota; Masaki Takata; Susumu Kitagawa; Journal of the American Chemical Society 131 (2009) 10336–10337; doi:10.1021/ja900373v

data_4104744
_publ_contact_author_address
;
Department of Synthetic Chemistry and Biological Chemistry
Graduate School of Engineering
Kyoto University
Katsura
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
;
 Porous Coordination Polymer with Pyridinium Cationic Surface,
 [Zn2(tpa)2(cpb)]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10336
_journal_page_last               10337
_journal_paper_doi               10.1021/ja900373v
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C39 H36 N4 O13 Zn2'
_chemical_formula_weight         899.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.715(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   21.889(5)
_cell_length_b                   10.156(5)
_cell_length_c                   34.909(5)
_cell_measurement_temperature    213(2)
_cell_volume                     7760(4)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        yadokari
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir-97
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            26220
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.9375
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                4311
_reflns_number_total             6758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900373v_si_001.cif
_cod_data_source_block           pcp
_cod_database_code               4104744