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_4103728
_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            'C32 H100 Co4 N16 O44'
_chemical_formula_weight         1649.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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            4
_cell_length_a                   18.057(3)
_cell_length_b                   18.057(3)
_cell_length_c                   23.058(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7518(2)
_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_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34788
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.8224
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0643P)^2^+7.8909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                1823
_reflns_number_total             2281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109980c_si_001.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4103728