Salicylaldimine-based metal-organic framework enabling highly active olefin hydrogenation with iron and cobalt catalysts.
Manna, Kuntal; Zhang, Teng; Carboni, Michaël; Abney, Carter W.; Lin, Wenbin; Journal of the American Chemical Society 136 (2014) 13182–13185; doi:10.1021/ja507947d

data_4122615
_publ_section_title
;
 Salicylaldimine-based metal-organic framework enabling highly active
 olefin hydrogenation with iron and cobalt catalysts.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13182
_journal_page_last               13185
_journal_paper_doi               10.1021/ja507947d
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C120 H76 O32 Zr6'
_chemical_formula_weight         2577.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_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            4
_cell_length_a                   32.6205(16)
_cell_length_b                   32.6205(16)
_cell_length_c                   32.6205(16)
_cell_measurement_temperature    100(2)
_cell_volume                     34711(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            101856
_diffrn_reflns_theta_full        12.52
_diffrn_reflns_theta_max         12.52
_diffrn_reflns_theta_min         0.63
_exptl_absorpt_coefficient_mu    0.257
_exptl_crystal_density_diffrn    0.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5168
_refine_diff_density_max         0.492
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.033
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2230
_reflns_number_gt                1064
_reflns_number_total             1108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507947d_si_001.cif
_cod_data_source_block           mcc175_fm3m_sqz
_cod_depositor_comments
'Adding full bibliography for 4122615--4122616.cif.'
_cod_database_code               4122615