Electrocatalytic Z →E Isomerization of Azobenzenes.
Goulet-Hanssens, Alexis; Utecht, Manuel; Mutruc, Dragos; Titov, Evgenii; Schwarz, Jutta; Grubert, Lutz; Bléger, David; Saalfrank, Peter; Hecht, Stefan; Journal of the American Chemical Society 139 (2017) 335–341; doi:10.1021/jacs.6b10822

data_4125331
_publ_section_title
;
 Electrocatalytic Z \\rightarrow E Isomerization of Azobenzenes.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              335
_journal_page_last               341
_journal_paper_doi               10.1021/jacs.6b10822
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C34 H41 N4 O3'
_chemical_formula_weight         553.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.201(2)
_cell_angle_beta                 94.663(3)
_cell_angle_gamma                90.016(2)
_cell_formula_units_Z            4
_cell_length_a                   8.3954(8)
_cell_length_b                   12.6294(12)
_cell_length_c                   29.103(3)
_cell_measurement_reflns_used    3021
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.47
_cell_volume                     3057.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.584
_diffrn_measured_fraction_theta_max 0.587
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.584
_diffrn_reflns_Laue_measured_fraction_max 0.587
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21090
_diffrn_reflns_point_group_measured_fraction_full 0.584
_diffrn_reflns_point_group_measured_fraction_max 0.587
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.204
_diffrn_reflns_theta_min         2.264
_diffrn_source                   Incoatec
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  .7452
_exptl_absorpt_correction_T_min  .7012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         6454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+6.5760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4206
_reflns_number_total             6454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10822_si_002.cif
_cod_data_source_block           new
_cod_depositor_comments          'Adding full bibliography for 4125331.cif.'
_cod_database_code               4125331
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2013-4
_shelx_res_checksum              14131
_shelx_hkl_checksum              32999