Facile Proton Conduction via Ordered Water Molecules in a Phosphonate Metal-Organic Framework
Jared M. Taylor; Roger K. Mah; Igor L. Moudrakovski; Christopher I. Ratcliffe; Ramanathan Vaidhyanathan; George K. H. Shimizu; Journal of the American Chemical Society 132 (2010) 14055–14057; doi:10.1021/ja107035w

data_4103241
_publ_section_title
;
 Facile Proton Conduction via Ordered Water Molecules in a Phosphonate
 Metal-Organic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14055
_journal_page_last               14057
_journal_paper_doi               10.1021/ja107035w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         Zn3(P3C6O9H3)(H2O)4
_chemical_formula_sum            'C6 H3 O13 P3 Zn3'
_chemical_formula_weight         572.17
_chemical_name_common            'Zinc 1,3,5-Benzenetriphosphonatehydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.9980(17)
_cell_length_b                   8.563(3)
_cell_length_c                   16.146(5)
_cell_measurement_reflns_used    1438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.3
_cell_volume                     3179.7(15)
_computing_cell_refinement       'HKLScalepack(Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKLDenzo and Scalepack(Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Wingx v1.70'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa with APEX II CCD detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10556
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    4.857
_exptl_absorpt_correction_T_max  4.857
_exptl_absorpt_correction_T_min  0.0514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Leaf-shaped
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0340P)^2^+61.7271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                1244
_reflns_number_total             1438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107035w_si_001.cif
_cod_data_source_block           data
_cod_original_cell_volume        3179.7(13)
_cod_database_code               4103241