Supermolecular Building Blocks (SBBs) for the Design and Synthesis of Highly Porous Metal-Organic Frameworks
Farid Nouar; Jarrod F. Eubank; Till Bousquet; Lukasz Wojtas; Michael J. Zaworotko; Mohamed Eddaoudi; Journal of the American Chemical Society 130 (2008) 1833–1835; doi:10.1021/ja710123s

data_4107426
_publ_section_title
;
 Supermolecular Building Blocks (SBBs) for the Design and Synthesis of
 Highly Porous Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1833
_journal_page_last               1835
_journal_paper_doi               10.1021/ja710123s
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C4.5 H1.5 Cu N2.16667 O6.571667'
_chemical_formula_weight         254.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                90.00
_cell_formula_units_Z            192
_cell_length_a                   44.358(8)
_cell_length_b                   44.358(8)
_cell_length_c                   44.358(8)
_cell_measurement_temperature    100(2)
_cell_volume                     87280(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'BRUKER SMART 1K CCD'
_diffrn_measurement_method       'phi and omega 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  0.1309
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            9092
_diffrn_reflns_theta_full        19.23
_diffrn_reflns_theta_max         19.23
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.7942
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.930
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             24046
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0787
_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^)+(0.1026P)^2^+354.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                1265
_reflns_number_total             1702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710123s-file002.cif
_cod_data_source_block           fa1449s
_cod_original_cell_volume        87280(27)
_cod_original_formula_sum        'C4.50 H1.50 Cu N2.16667 O6.571667'
_cod_database_code               4107426