Thermally and Magnetically Robust Triplet Ground State Diradical.
Gallagher, Nolan; Zhang, Hui; Junghoefer, Tobias; Giangrisostomi, Erika; Ovsyannikov, Ruslan; Pink, Maren; Rajca, Suchada; Casu, Maria Benedetta; Rajca, Andrzej; Journal of the American Chemical Society 141 (2019) 4764–4774; doi:10.1021/jacs.9b00558

data_4128956
_publ_section_title
;
 Thermally and Magnetically Robust Triplet Ground State Diradical.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4764
_journal_page_last               4774
_journal_paper_doi               10.1021/jacs.9b00558
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C26 H25 N5 O2, 0.5 C H2 Cl2'
_chemical_formula_sum            'C26.5 H26 Cl N5 O2'
_chemical_formula_weight         481.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                86.6245(8)
_cell_angle_beta                 85.0011(8)
_cell_angle_gamma                67.4709(7)
_cell_formula_units_Z            4
_cell_length_a                   10.9283(3)
_cell_length_b                   13.7142(4)
_cell_length_c                   17.0369(4)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      16.90
_cell_measurement_theta_min      2.30
_cell_volume                     2348.64(11)
_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_collection       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'APEX II v2014.11-0 (Bruker, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  'SHELXTL (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX (Bruker, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
'0.50 degree frames measured for 0.3 seconds each'
_diffrn_measurement_device       'D8 platform at ChemMatCARS'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70570
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         16.923
_diffrn_reflns_theta_min         1.151
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7403
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2014'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         13333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1003P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10227
_reflns_number_total             13333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00558_si_001.cif
_cod_data_source_block           s16009
_cod_original_formula_sum        'C26.50 H26 Cl N5 O2'
_cod_database_code               4128956
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              49207
_shelx_hkl_checksum              73095