Hydroxyl Group Recognition by Hydrogen-Bonding Donor and Acceptor Sites Embedded in a Layered Metal-Organic Framework
Masaaki Sadakiyo; Teppei Yamada; Hiroshi Kitagawa; Journal of the American Chemical Society 133 (2011) 11050–11053; doi:10.1021/ja203291n

data_4106451
_publ_contact_author_address
;
    Department of Chemistry
    Graduate School of Science
    Kyoto University
    Kitashirakawa-Oiwakecho
    Sakyo-ku, Kyoto, Japan
;
_publ_contact_author_email       sadakiyo@kuchem.kyoto-u.ac.jp
_publ_contact_author_fax         +81-92-642-2570
_publ_contact_author_name        'Masaaki Sadakiyo'
_publ_contact_author_phone       +81-92-642-2570
_publ_section_title
;
 Hydroxyl Group Recognition by Hydrogen-Bonding Donor and Acceptor Sites
 Embedded in a Layered Metal-Organic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11050
_journal_page_last               11053
_journal_paper_doi               10.1021/ja203291n
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'N2 C4 H16 2+, Zn2 C6 O12 2-, 2(H2 O)'
_chemical_formula_sum            'C10 H18 N2 O14 Zn2'
_chemical_formula_weight         521.00
_chemical_name_common            {H3N(CH2)4NH3}[Zn2(ox)3](H2O)2
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.779(5)
_cell_angle_beta                 88.615(6)
_cell_angle_gamma                71.692(5)
_cell_formula_units_Z            1
_cell_length_a                   6.722(4)
_cell_length_b                   8.897(5)
_cell_length_c                   9.501(6)
_cell_measurement_temperature    100(2)
_cell_volume                     474.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'yadokari-XG (K. Wakita, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (A. Altomare, et.al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode with a mirror focusing unit'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4871
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       platelet
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0521P)^2^+1.4214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                1909
_reflns_number_total             2116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203291n_si_003.cif
_cod_data_source_block           dab_2h2o
_cod_database_code               4106451