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_4102653
_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         'C69 H45 N6 O13 Zn4'
_chemical_formula_sum            'C69 H45 N6 O13 Zn4'
_chemical_formula_weight         1427.59
_chemical_name_common            IRMOF-76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                   42.9245(2)
_cell_length_b                   42.9245(2)
_cell_length_c                   42.9245(2)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      36.231
_cell_measurement_theta_min      2.912
_cell_volume                     79088.9(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            96360
_diffrn_reflns_theta_full        40.06
_diffrn_reflns_theta_max         40.06
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.940
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.1465
_refine_ls_shift/su_max          2.886
_refine_ls_shift/su_mean         0.098
_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          0.4135
_refine_ls_wR_factor_ref         0.4378
_reflns_number_gt                913
_reflns_number_total             1260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103016y_si_001.cif
_cod_data_source_block           091105_fm-3mscale
_cod_database_code               4102653