Singlet-Triplet Gap in Triplet Ground-State Biradicals Is Modulated by Substituent Effects
David A. Shultz; Scot H. Bodnar; Hyoyoung Lee; Jeff W. Kampf; Christopher D. Incarvito; Arnold L. Rheingold; Journal of the American Chemical Society 124 (2002) 10054–10061; doi:10.1021/ja020154+

data_4115069
_publ_section_title
;
 Singlet-Triplet Gap in Triplet Ground-State Biradicals Is Modulated by
 Substituent Effects
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10054
_journal_page_last               10061
_journal_paper_doi               10.1021/ja020154+
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C106 H121 B2 Cl4 N13 O6 Zn2'
_chemical_formula_weight         1967.32
_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                97.901(3)
_cell_angle_beta                 95.124(3)
_cell_angle_gamma                97.495(3)
_cell_formula_units_Z            2
_cell_length_a                   12.460(2)
_cell_length_b                   13.048(2)
_cell_length_c                   33.278(6)
_cell_measurement_reflns_used    7667
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.18
_cell_volume                     5281.4(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            82573
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         0.62
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       multi-faceted
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1224
_refine_ls_number_reflns         21107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.1231
_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^)+(0.1106P)^2^+64.7890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3197
_refine_ls_wR_factor_ref         0.3271
_reflns_number_gt                17956
_reflns_number_total             21107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0201542B_3.cif
_cod_data_source_block           ncs9[(TpCum,MeZn)21-NO2]
_cod_original_cell_volume        5281.2(17)
_cod_database_code               4115069