Interconversion between Molecular Polyhedra and Metal-Organic Frameworks
Jian-Rong Li; Daren J. Timmons; Hong-Cai Zhou; Journal of the American Chemical Society 131 (2009) 6368–6369; doi:10.1021/ja901731z

data_4104355
_publ_contact_author
;
Hong-Cai Zhou
Department of Chemistry, Texas A&M University, 
PO Box 30012, College Station, TX 77842-3012, USA
;
_publ_contact_author_email       zhou@mail.chem.tamu.edu
_publ_section_title
;
 Interconversion between Molecular Polyhedra and Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6368
_journal_page_last               6369
_journal_paper_doi               10.1021/ja901731z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C198 H162 Cu12 N18 O60'
_chemical_formula_sum            'C198 H162 Cu12 N18 O60'
_chemical_formula_weight         4515.94
_chemical_name_common            none
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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            3
_cell_length_a                   24.560(3)
_cell_length_b                   24.560(3)
_cell_length_c                   59.190(9)
_cell_measurement_reflns_used    9101
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      21.165
_cell_measurement_theta_min      2.575
_cell_volume                     30920(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKE SMART APEX'
_diffrn_measurement_method       'omega scans'
_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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            86603
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue-green
_exptl_crystal_density_diffrn    0.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         14094
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0828
_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^)+(0.1099P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2627
_reflns_number_gt                5714
_reflns_number_total             14094
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja901731z_si_002_2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4104355