Cation Control of Pore and Channel Size in Cage-Based Metal-Organic Porous Materials
Roger G. Harrison; O. Danny Fox; Mark O. Meng; N. Kent Dalley; Leonard J. Barbour; Inorganic Chemistry 41 (2002) 838–843; doi:10.1021/ic011135o

data_4317609
_publ_section_title
;
 Cation Control of Pore and Channel Size in Cage-Based Metal-Organic
 Porous Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              838
_journal_page_last               843
_journal_paper_doi               10.1021/ic011135o
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C112 H145.5 Co4 K4 Mg2 N8 O88.5'
_chemical_formula_weight         3460.60
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   31.683(2)
_cell_length_b                   31.683(2)
_cell_length_c                   105.352(11)
_cell_measurement_temperature    293(2)
_cell_volume                     91585(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1106
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       111
_diffrn_reflns_limit_l_min       -115
_diffrn_reflns_number            135089
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.491
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             32211
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         14178
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.897
_refine_ls_R_factor_all          0.2516
_refine_ls_R_factor_gt           0.1364
_refine_ls_shift/su_max          0.006
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3465
_refine_ls_wR_factor_ref         0.3901
_reflns_number_gt                4999
_reflns_number_total             14178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011135o_1.cif
_cod_data_source_block           for_Mg2K4Co412
_cod_original_cell_volume        91587(13)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C112 H145.50 Co4 K4 Mg2 N8 O88.50'
_cod_database_code               4317609