A Metal-Organic Framework with Covalently Bound Organometallic Complexes
Kounosuke Oisaki; Qiaowei Li; Hiroyasu Furukawa; Alexander U. Czaja; Omar M. Yaghi; Journal of the American Chemical Society 132 (2010) 9262–9264; doi:10.1021/ja103016y

data_4102654
_publ_section_title
;
 A Metal-Organic Framework with Covalently Bound Organometallic Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9262
_journal_page_last               9264
_journal_paper_doi               10.1021/ja103016y
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C84 H63 I6 N9 O14 Pd3 Zn4, 16(O)'
_chemical_formula_sum            'C84 H63 I6 N9 O30 Pd3 Zn4'
_chemical_formula_weight         3020.51
_chemical_name_common            IRMOF-77
_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            12
_cell_length_a                   31.0845(4)
_cell_length_b                   31.0845(4)
_cell_length_c                   71.018(2)
_cell_measurement_reflns_used    5589
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      33.998
_cell_measurement_theta_min      2.840
_cell_volume                     59427(2)
_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      258(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1843
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            51319
_diffrn_reflns_theta_full        39.74
_diffrn_reflns_theta_max         39.74
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    10.364
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             17352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1948P)^2^+606.8025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2897
_refine_ls_wR_factor_ref         0.3399
_reflns_number_gt                2238
_reflns_number_total             3946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103016y_si_003.cif
_cod_data_source_block           ko_090929_0mscale
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4102654