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_4107382
_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            'C6 H2.25 N0.75 Ni0.75 O3.9'
_chemical_formula_weight         191.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           202
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F 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            64
_cell_length_a                   31.3400(7)
_cell_length_b                   31.3400(7)
_cell_length_c                   31.3400(7)
_cell_measurement_temperature    100(2)
_cell_volume                     30782.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_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  0.1212
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19812
_diffrn_reflns_theta_full        19.98
_diffrn_reflns_theta_max         19.98
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_correction_T_min  0.9631
_exptl_crystal_density_diffrn    0.660
_exptl_crystal_F_000             6125
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1153
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.999
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.1432
_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^)+(0.1981P)^2^+875.6840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3462
_refine_ls_wR_factor_ref         0.3575
_reflns_number_gt                929
_reflns_number_total             1153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja078060t-file001.cif
_cod_data_source_block           squeezed
_cod_original_formula_sum        'C6 H2.25 N0.75 Ni0.75 O3.90'
_cod_database_code               4107382