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_4106450
_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-, 6(H2 O)'
_chemical_formula_sum            'C10 H26 N2 O18 Zn2'
_chemical_formula_weight         593.07
_chemical_name_common            {H3N(CH2)4NH3}[Zn2(ox)3](H2O)6
_chemical_name_systematic
; 
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.5920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3007(8)
_cell_length_b                   15.6603(14)
_cell_length_c                   9.3885(9)
_cell_measurement_temperature    100(2)
_cell_volume                     1109.73(18)
_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 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12521
_diffrn_reflns_theta_full        28.64
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       platelet
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.4385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                2630
_reflns_number_total             2711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203291n_si_002.cif
_cod_data_source_block           dab_6h2o
_cod_original_cell_volume        1109.72(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4106450