Magnetic Tuning of All-Organic Binary Alloys between Two Stable Radicals
Gonca Seber; Rafael S. Freitas; Joel T. Mague; Armando Paduan-Filho; Xavier Gratens; Valdir Bindilatti; Nei Fernandes Oliveira; Naoki Yoshioka; Paul M. Lahti; Journal of the American Chemical Society 134 (2012) 3825–3833; doi:10.1021/ja2104697

data_4117554
_publ_contact_author_address
;Dept of Chemistry
University of Massachusetts
Amherst, MA 01003 USA
;
_publ_contact_author_email       lahti@chem.umass.edu
_publ_contact_author_name        'Paul M. Lahti'
_publ_section_title
;
 Magnetic Tuning of All-Organic Binary Alloys between Two Stable Radicals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3825
_journal_page_last               3833
_journal_paper_doi               10.1021/ja2104697
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C28 H27.6 F6.4 N8 O4'
_chemical_formula_weight         661.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8962(2)
_cell_length_b                   16.1695(4)
_cell_length_c                   20.6719(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2973.59(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4855
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       needle
_exptl_crystal_F_000             1365
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.786
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.786
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.1056
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3311
_refine_ls_wR_factor_ref         0.3467
_reflns_number_gt                2047
_reflns_number_total             2607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2104697_si_003_2.cif
_cod_data_source_block           83_F4BImNN-17_BImNN_293K
_cod_original_formula_sum        'C28 H27.60 F6.40 N8 O4'
_cod_database_code               4117554