Neutral Aminyl Radicals Derived from Azoimidazolium Dyes.
Eymann, Léonard Y M; Tskhovrebov, Alexander G.; Sienkiewicz, Andrzej; Bila, José L; Živković, Ivica; Rønnow, Henrik M; Wodrich, Matthew D.; Vannay, Laurent; Corminboeuf, Clémence; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Severin, Kay; Journal of the American Chemical Society 138 (2016) 15126–15129; doi:10.1021/jacs.6b09124

data_4131059
_publ_section_title
;
 Neutral Aminyl Radicals Derived from Azoimidazolium Dyes.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15126
_journal_page_last               15129
_journal_paper_doi               10.1021/jacs.6b09124
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C27 H29 N4'
_chemical_formula_sum            'C27 H29 N4'
_chemical_formula_weight         409.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-04 # Formatted by publCIF

;
_cell_angle_alpha                77.416(12)
_cell_angle_beta                 84.584(10)
_cell_angle_gamma                80.701(14)
_cell_formula_units_Z            4
_cell_length_a                   9.6841(19)
_cell_length_b                   15.453(2)
_cell_length_c                   15.8836(17)
_cell_measurement_reflns_used    155
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     2285.0(6)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0327P)^2^+2.2591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                5301
_reflns_number_total             8733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b09124_si_002.cif
_cod_data_source_block           le-1-93
_cod_original_cell_volume        2285.1(6)
_cod_database_code               4131059
_publcif_datablock.id            {76e481a9-dd4b-4d78-a5be-b2d5ca843f86}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n