Tuning Intrinsic and Extrinsic Proton Conduction in Metal-Organic Frameworks by the Lanthanide Contraction.
Wong, Norman E.; Ramaswamy, Padmini; Lee, Andrew; Gelfand, Benjamin S.; Bladek, Kamila; Taylor, Jared M.; Spasyuk, Denis; Shimizu, George K. H.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b07987

data_4126564
_publ_section_title
;
 Tuning Intrinsic and Extrinsic Proton Conduction in Metal-Organic
 Frameworks by the Lanthanide Contraction.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07987
_journal_year                    2017
_chemical_formula_sum            'C10 H20 O18 P4 Pr'
_chemical_formula_weight         693.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-02-03T11:41:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.62(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9640(12)
_cell_length_b                   18.270(4)
_cell_length_c                   18.965(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2056.5(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13557
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.425
_exptl_absorpt_coefficient_mu    2.772
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+25.9348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0
_reflns_number_gt                2775
_reflns_number_total             3480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b07987_si_003.cif
_cod_data_source_block           import
_cod_original_cell_volume        2056.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4126564
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.947