Pore Design of Two-Dimensional Coordination Polymers toward Selective Adsorption
Yuh Hijikata; Satoshi Horike; Masayuki Sugimoto; Munehiro Inukai; Tomohiro Fukushima; Susumu Kitagawa; Inorganic Chemistry 52 (2013) 3634–3642; doi:10.1021/ic302006x

data_4334273
_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_name        'Susumu Kitagawa'
_publ_section_title
;
 Pore Design of Two-Dimensional Coordination Polymers toward Selective
 Adsorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3634
_journal_page_last               3642
_journal_paper_doi               10.1021/ic302006x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C38 H24 N2 O12 S2 Zn2'
_chemical_formula_weight         895.45
_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                90.00
_cell_angle_beta                 104.764(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.271(6)
_cell_length_b                   22.155(4)
_cell_length_c                   12.549(3)
_cell_measurement_temperature    223(2)
_cell_volume                     7600(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30579
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.7618
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.274
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.699
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.699
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2479
_refine_ls_wR_factor_ref         0.2585
_reflns_number_gt                6639
_reflns_number_total             8450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302006x_si_002_5.cif
_cod_data_source_block           Zn_SDB_bpy
_cod_database_code               4334273