From Metal-Organic Squares to Porous Zeolite-like Supramolecular Assemblies
Shuang Wang; Tingting Zhao; Guanghua Li; Lukasz Wojtas; Qisheng Huo; Mohamed Eddaoudi; Yunling Liu; Journal of the American Chemical Society 132 (2010) 18038–18041; doi:10.1021/ja109980c

data_4103729
_publ_section_title
;
 From Metal-Organic Squares to Porous Zeolite-like Supramolecular
 Assemblies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18038
_journal_page_last               18041
_journal_paper_doi               10.1021/ja109980c
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C46 H56 In4 K3 N26 O27.5'
_chemical_formula_weight         1989.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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            12
_cell_length_a                   29.319(3)
_cell_length_b                   29.319(3)
_cell_length_c                   29.319(3)
_cell_measurement_temperature    293(2)
_cell_volume                     25203(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '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  0.1191
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            107375
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.7788
_exptl_absorpt_correction_T_min  0.7606
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11844
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0808P)^2^+88.7864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                3584
_reflns_number_total             4862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109980c_si_002.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        25202(5)
_cod_original_formula_sum        'C46 H56 In4 K3 N26 O27.50'
_cod_database_code               4103729