High-Spin S=2 Ground State Aminyl Tetraradicals
Andrzej Rajca; Arnon Olankitwanit; Ying Wang; Przemysław J. Boratyński; Maren Pink; Suchada Rajca; Journal of the American Chemical Society 135 (2013) 18205–18215; doi:10.1021/ja409472f

data_4121248
_publ_section_title
;
 High-Spin S=2 Ground State Aminyl Tetraradicals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18205
_journal_page_last               18215
_journal_paper_doi               10.1021/ja409472f
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C142 H202 N4'
_chemical_formula_sum            'C142 H202 N4'
_chemical_formula_weight         1965.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                100.054(5)
_cell_angle_beta                 97.316(5)
_cell_angle_gamma                97.856(6)
_cell_formula_units_Z            2
_cell_length_a                   14.2365(16)
_cell_length_b                   17.8529(19)
_cell_length_c                   24.947(3)
_cell_measurement_reflns_used    5671
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      2.35
_cell_volume                     6109.9(12)
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2012)'
_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2012)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2012)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2010)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
'0.50 degree frames measured for 120 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi 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  0.1136
_diffrn_reflns_av_sigmaI/netI    0.2317
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58627
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       plate
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1304
_refine_ls_number_reflns         22065
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.2186
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                7680
_reflns_number_total             22065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409472f_si_001.cif
_cod_data_source_block           12065
_cod_original_cell_volume        6109.9(11)
_cod_database_code               4121248