Visible Light triggered selective reduction of nitroarenes to azo compounds catalysed by Ag@organic molecular cage
Dong, Yu-Bin; Chen, Gongjun; Xin, Wen-Ling; Wang, Jing-Si; Cheng, Jun-Yan; Chemical Communications  (2019) –; doi:10.1039/C8CC10078K

data_7122966
_publ_section_title
;
 Visible Light triggered selective reduction of nitroarenes to azo
 compounds catalysed by Ag@organic molecular cage
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC10078K
_journal_year                    2019
_chemical_formula_sum            'C72 H72 N12 O16'
_chemical_formula_weight         1361.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           210
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1mvv5h
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-06 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8625(3)
_cell_length_b                   24.8625(3)
_cell_length_c                   24.8625(3)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      4
_cell_volume                     15368.6(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2795
_diffrn_reflns_theta_full        63.63
_diffrn_reflns_theta_max         63.63
_diffrn_reflns_theta_min         5.03
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.941
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.1800
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.058
_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          0.4373
_refine_ls_wR_factor_ref         0.4528
_reflns_number_gt                858
_reflns_number_total             1061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc10078k2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      F4132
_cod_database_code               7122966