Phosphonate Monoesters as Carboxylate-like Linkers for Metal Organic Frameworks
Simon S. Iremonger; Junmei Liang; Ramanathan Vaidhyanathan; Isaac Martens; George K. H. Shimizu; Thomas D. Daff; Mohammad Zein Aghaji; Saeid Yeganegi; Tom K. Woo; Journal of the American Chemical Society 133 (2011) 20048–20051; doi:10.1021/ja207606u

data_4107214
_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
;
 Phosphonate Monoesters as Carboxylate-like Linkers for Metal Organic
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20048
_journal_page_last               20051
_journal_paper_doi               10.1021/ja207606u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         (C10H14CuO6P2)
_chemical_formula_sum            'C10 H14 Cu O6 P2'
_chemical_formula_weight         355.69
_chemical_name_common            'Copper benzenediphosphonateester'
_chemical_name_systematic
; 
 Copper benzene-1,4-diphosphonatodiethylester 
;
_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                 90.748(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.566(2)
_cell_length_b                   7.7903(6)
_cell_length_c                   9.7596(12)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.2
_cell_volume                     1411.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  Mercury-CCDC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2722
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0730
_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^)+(0.0985P)^2^+25.2891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2034
_reflns_number_gt                1139
_reflns_number_total             1211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207606u_si_003.cif
_cod_data_source_block           cubbpet
_cod_original_cell_volume        1411.4(3)
_cod_database_code               4107214