Metal-Organic Frameworks Stabilize Solution-Inaccessible Cobalt Catalysts for Highly Efficient Broad-Scope Organic Transformations.
Zhang, Teng; Manna, Kuntal; Lin, Wenbin; Journal of the American Chemical Society 138 (2016) 3241–3249; doi:10.1021/jacs.6b00849

data_4130158
_publ_section_title
;
 Metal-Organic Frameworks Stabilize Solution-Inaccessible Cobalt Catalysts
 for Highly Efficient Broad-Scope Organic Transformations.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3241
_journal_page_last               3249
_journal_paper_doi               10.1021/jacs.6b00849
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C25.33 H26.67 Co N4 O0.33'
_chemical_formula_weight         451.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.914(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   25.4633(16)
_cell_length_b                   12.1607(8)
_cell_length_c                   22.1318(14)
_cell_measurement_temperature    100(2)
_cell_volume                     6520.9(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54875
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.590
_diffrn_reflns_theta_min         2.137
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'blue black'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             2836
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.926
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         9988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7122
_reflns_number_total             9988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00849_si_002.cif
_cod_data_source_block           C2c_a_r
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4130158
_shelxl_version_number           2013-4
_shelx_res_checksum              41690
_shelx_hkl_checksum              39373