Crystal Structure, Dissolution, and Deposition of a 5 nm Functionalized Metal-Organic Great Rhombicuboctahedron
Hiroyasu Furukawa; Jaheon Kim; Katherine E. Plass; Omar M. Yaghi; Journal of the American Chemical Society 128 (2006) 8398–8399; doi:10.1021/ja062491e

data_4110709
_publ_contact_author_address
; 
Department of Chemistry and Biochemistry
University of Caligornia-Los Angeles 
Los Angeles, CA 90095 
USA 
;
_publ_contact_author_email       yaghi@chem.ucla.edu
_publ_contact_author_name        'Professor Omar M. Yaghi'
_publ_section_title
;
 Crystal Structure, Dissolution, and Deposition of a 5 nm Functionalized
 Metal-Organic Great Rhombicuboctahedron
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8398
_journal_page_last               8399
_journal_paper_doi               10.1021/ja062491e
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C640 H1072 Cu24 N32 O176'
_chemical_formula_weight         13556.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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                   33.5715(7)
_cell_length_b                   33.5715(7)
_cell_length_c                   68.2468(14)
_cell_measurement_reflns_used    8779
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      2.17
_cell_volume                     76917(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruekr XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega and phi scan'
_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  0.1159
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            274510
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         0.68
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       prism
_exptl_crystal_F_000             28960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         27810
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3336
_refine_ls_wR_factor_ref         0.3641
_reflns_number_gt                12244
_reflns_number_total             27810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062491esi20060411_120201.cif
_cod_data_source_block           MOP18
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4110709