Supermolecular Building Blocks (SBBs) and Crystal Design: 12-Connected Open Frameworks Based on a Molecular Cubohemioctahedron
Amy J. Cairns; Jason A. Perman; Lukasz Wojtas; Victor Ch. Kravtsov; Mohamed H. Alkordi; Mohamed Eddaoudi; Michael J. Zaworotko; Journal of the American Chemical Society 130 (2008) 1560–1561; doi:10.1021/ja078060t

data_4107383
_publ_section_title
;
 Supermolecular Building Blocks (SBBs) and Crystal Design: 12-Connected
 Open Frameworks Based on a Molecular Cubohemioctahedron
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1560
_journal_page_last               1561
_journal_paper_doi               10.1021/ja078060t
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C32.55 H13 Co1.5 N2 O23.3'
_chemical_formula_weight         893.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -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            24
_cell_length_a                   39.288(2)
_cell_length_b                   39.288(2)
_cell_length_c                   39.288(2)
_cell_measurement_temperature    100(2)
_cell_volume                     60643(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1261
_diffrn_reflns_av_sigmaI/netI    0.1414
_diffrn_reflns_limit_h_max       -1
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43898
_diffrn_reflns_theta_full        19.98
_diffrn_reflns_theta_max         19.98
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.8946
_exptl_absorpt_correction_T_min  0.8946
_exptl_crystal_density_diffrn    0.587
_exptl_crystal_F_000             10781
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9418
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.1296
_refine_ls_shift/su_max          0.180
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2902
_refine_ls_wR_factor_ref         0.3058
_reflns_number_gt                6152
_reflns_number_total             9418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja078060t-file002.cif
_cod_data_source_block           pl
_cod_original_cell_volume        60642(6)
_cod_original_formula_sum        'C32.55 H13 Co1.50 N2 O23.30'
_cod_database_code               4107383