A Water-Stable Metal-Organic Framework with Highly Acidic Pores for Proton-Conducting Applications
Jared M. Taylor; Karl W. Dawson; George K. H. Shimizu; Journal of the American Chemical Society 135 (2013) 1193–1196; doi:10.1021/ja310435e

data_4119219
_publ_section_title
;
 A Water-Stable Metal-Organic Framework with Highly Acidic Pores for
 Proton-Conducting Applications
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1193
_journal_page_last               1196
_journal_paper_doi               10.1021/ja310435e
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C10 H10 La O15 P4, O'
_chemical_formula_sum            'C10 H10 La O16 P4'
_chemical_formula_weight         648.97
_chemical_name_common            PCMOF-5
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.541(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0301(4)
_cell_length_b                   18.3470(14)
_cell_length_c                   19.0401(13)
_cell_measurement_reflns_used    6138
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.52
_cell_measurement_theta_min      3.35
_cell_volume                     2096.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART with APEX II CCD detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10792
_diffrn_reflns_theta_full        59.75
_diffrn_reflns_theta_max         59.75
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    19.381
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6559
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS from Bruker SAINT'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.650
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0812P)^2^+3.9464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                2768
_reflns_number_total             2996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja310435e_si_001.cif
_cod_data_source_block           PCMOF-5
_cod_database_code               4119219