Enhancing Water Stability of Metal-Organic Frameworks via Phosphonate Monoester Linkers
Jared M. Taylor; Ramanathan Vaidhyanathan; Simon S. Iremonger; George K. H. Shimizu; Journal of the American Chemical Society 134 (2012) 14338–14340; doi:10.1021/ja306812r

data_4118583
_publ_contact_author
;
'George K. H. Shimizu'
Department of Chemistry
University of Calgary
Calgary, T2N1N4 (CANADA)
Fax: (001) 403-289-9488
E-mail: gshimizu@ucalgary.ca
;
_publ_contact_author_email       gshimizu@ucalgary.ca
_publ_contact_author_fax         '(001) 403-289-9488'
_publ_contact_author_phone       '(001) 403-220-5347'
_publ_section_title
;
 Enhancing Water Stability of Metal-Organic Frameworks via Phosphonate
 Monoester Linkers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14338
_journal_page_last               14340
_journal_paper_doi               10.1021/ja306812r
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         Ba{C16H6[PO3(C2H5)]2[HPO3(C2H5)]2}
_chemical_formula_sum            'C24 H26 Ba O12 P4'
_chemical_formula_weight         767.67
_chemical_name_common
'Barium 1,3,6,8-Pyrenetetrakisphosphonatemonoethylester'
_chemical_name_systematic
; 
 Barium 1,3,6,8-Pyrenetetrakisphosphonatemonoethylester 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.612(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.180(2)
_cell_length_b                   21.212(2)
_cell_length_c                   8.3079(8)
_cell_measurement_reflns_used    3043
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.3
_cell_measurement_theta_min      3.1
_cell_volume                     3389.6(6)
_computing_cell_refinement       CELL_NOW
_computing_data_collection       COSMOS
_computing_data_reduction        SADABS
_computing_molecular_graphics    'Diamond 3.1d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker AXS APEX2 CCD diffractometer'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16726
_diffrn_reflns_theta_full        67.31
_diffrn_reflns_theta_max         67.31
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    11.513
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.4389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_exptl_crystal_colour            golden-yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.115
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0665P)^2^+17.8368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                2836
_reflns_number_total             2952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja306812r_si_002.cif
_cod_data_source_block           batppet_0m
_cod_original_cell_volume        3389.5(6)
_cod_database_code               4118583