Integration of Intrinsic Proton Conduction and Guest-Accessible Nanospace into a Coordination Polymer
Daiki Umeyama; Satoshi Horike; Munehiro Inukai; Susumu Kitagawa; Journal of the American Chemical Society 135 (2013) 11345–11350; doi:10.1021/ja4051668

data_4120218
_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
;
 Integration of Intrinsic Proton Conduction and Guest-Accessible Nanospace
 into a Coordination Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11345
_journal_page_last               11350
_journal_paper_doi               10.1021/ja4051668
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C7 H11 N2 O27 P6 Zn3'
_chemical_formula_weight         937.11
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.820(7)
_cell_angle_beta                 99.384(10)
_cell_angle_gamma                99.565(15)
_cell_formula_units_Z            2
_cell_length_a                   7.4768(15)
_cell_length_b                   14.377(3)
_cell_length_c                   15.145(4)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     1393.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.1245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11027
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    3.021
_exptl_absorpt_correction_T_max  0.5833
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_description       prism
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6073
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_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          0.1851
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                4448
_reflns_number_total             6073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4051668_si_002.cif
_cod_data_source_block           ZnP-Hbim
_cod_original_cell_volume        1393.4(5)
_cod_database_code               4120218