The Next Chapter in MOF Pillaring Strategies: Trigonal Heterofunctional Ligands To Access Targeted High-Connected Three Dimensional Nets, Isoreticular Platforms
Jarrod F. Eubank; Lukasz Wojtas; Matthew R. Hight; Till Bousquet; Victor Ch. Kravtsov; Mohamed Eddaoudi; Journal of the American Chemical Society 133 (2011) 17532–17535; doi:10.1021/ja203898s

data_4107040
_publ_section_title
;
 The Next Chapter in MOF Pillaring Strategies: Trigonal Heterofunctional
 Ligands To Access Targeted High-Connected Three Dimensional Nets,
 Isoreticular Platforms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17532
_journal_page_last               17535
_journal_paper_doi               10.1021/ja203898s
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C14 H9 Cu N O5'
_chemical_formula_weight         334.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   18.456(16)
_cell_length_b                   18.456(16)
_cell_length_c                   34.59(3)
_cell_measurement_reflns_used    141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     10204(15)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       'omega scans'
_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  0.1372
_diffrn_reflns_av_sigmaI/netI    0.2028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3782
_diffrn_reflns_theta_full        38.71
_diffrn_reflns_theta_max         38.71
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.9294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_description       plate
_exptl_crystal_F_000             3042
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1234
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1076
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2642
_reflns_number_gt                624
_reflns_number_total             1234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203898s_si_004.cif
_cod_data_source_block           3
_cod_original_cell_volume        10204(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4107040