Porous Metal-Organic Truncated Octahedron Constructed from Paddle-Wheel Squares and Terthiophene Links
Zheng Ni; Abderrahim Yassar; Tarek Antoun; Omar M. Yaghi; Journal of the American Chemical Society 127 (2005) 12752–12753; doi:10.1021/ja052055c

data_4111907
_publ_contact_author_address
;
Department of Chemistry
The University of Michigan
930 N. University Ave.
Ann Arbor, MI 48109
USA
;
_publ_contact_author_email       oyaghi@umich.edu
_publ_contact_author_name        'Professor Omar M. Yaghi'
_publ_section_title
;
 Porous Metal-Organic Truncated Octahedron Constructed from Paddle-Wheel
 Squares and Terthiophene Links
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12752
_journal_page_last               12753
_journal_paper_doi               10.1021/ja052055c
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C198 H72 Cu12 N6 O60 S36'
_chemical_formula_sum            'C198 H72 Cu12 N6 O60 S36'
_chemical_formula_weight         5411.73
_chemical_name_common            MOP-28
_chemical_name_systematic        'Copper(II) Terthiophenedicarboxylate'
_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                   29.457(5)
_cell_length_b                   29.457(5)
_cell_length_c                   54.236(20)
_cell_measurement_reflns_used    7503
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      28.250
_cell_measurement_theta_min      2.242
_cell_volume                     40756(18)
_computing_cell_refinement       'Bruker SAINT'
_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      258(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            51351
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.661
_exptl_crystal_description       rhombohedron-shaped
_exptl_crystal_F_000             8118
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9472
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                5577
_reflns_number_total             9472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052055csi20050331_042632.cif
_cod_data_source_block           MOP-28
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4111907