Self-Assembly of Nanoscale, Porous T-Symmetric Molecular Adamantanoids
Yong Cui; Helen L. Ngo; Wenbin Lin; Inorganic Chemistry 41 (2002) 5940–5942; doi:10.1021/ic025804p

data_4318863
_publ_section_title
;
 Self-Assembly of Nanoscale, Porous T-Symmetric Molecular Adamantanoids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5940
_journal_page_last               5942
_journal_paper_doi               10.1021/ic025804p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C168 H180 Gd4 N12 O60'
_chemical_formula_weight         3956.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :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            8
_cell_length_a                   36.392(4)
_cell_length_b                   36.392(4)
_cell_length_c                   36.392(4)
_cell_measurement_temperature    293(2)
_cell_volume                     48197(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1399
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31030
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         4.48
_exptl_absorpt_coefficient_mu    1.152
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16064
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0703
_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^)+(0.1221P)^2^+584.0897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2242
_reflns_number_gt                2285
_reflns_number_total             3527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025804p-2_s2.cif
_cod_data_source_block           admantanoid
_cod_original_cell_volume        48196(10)
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               4318863