Interaction of Radical Pairs Through-Bond and Through-Space: Scope and Limitations of the Point-Dipole Approximation in Electron Paramagnetic Resonance Spectroscopy
Christoph Riplinger; Joseph P. Y. Kao; Gerald M. Rosen; Velavan Kathirvelu; Gareth R. Eaton; Sandra S. Eaton; Andrei Kutateladze; Frank Neese; Journal of the American Chemical Society 131 (2009) 10092–10106; doi:10.1021/ja901150j

data_4104711
_publ_section_title
;
 Interaction of Radical Pairs Through-Bond and Through-Space: Scope and
 Limitations of the Point-Dipole Approximation in Electron Paramagnetic
 Resonance Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10092
_journal_page_last               10106
_journal_paper_doi               10.1021/ja901150j
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C30 H46 N2 O6'
_chemical_formula_sum            'C30 H46 N2 O6'
_chemical_formula_weight         530.69
_chemical_name_common            dimer
_chemical_name_systematic
;
dimer
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.5020(12)
_cell_length_b                   18.5020(12)
_cell_length_c                   36.985(5)
_cell_measurement_reflns_used    2966
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      2.2
_cell_volume                     12661(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      366,366,366
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0538558
_diffrn_orient_matrix_UB_12      -0.0007989
_diffrn_orient_matrix_UB_13      -0.0021744
_diffrn_orient_matrix_UB_21      -0.0044553
_diffrn_orient_matrix_UB_22      0.0075164
_diffrn_orient_matrix_UB_23      0.0266806
_diffrn_orient_matrix_UB_31      -0.0001447
_diffrn_orient_matrix_UB_32      0.0535229
_diffrn_orient_matrix_UB_33      -0.0037843
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29588
_diffrn_reflns_theta_full        20.01
_diffrn_reflns_theta_max         20.01
_diffrn_reflns_theta_min         2.46
_diffrn_source_current           30
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            redish-black
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             4608
_exptl_crystal_id                'Kao black-tar'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.00013(2)
_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   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         2966
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.02P)^2^+23.1P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2135
_reflns_number_total             2966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901150j_si_002.cif
_cod_data_source_block           1415
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4104711
_diffrn_measurement_total_frames-ccd 1098
_diffrn_measurement_frame_width-ccd 0.5
_diffrn_detector_distance-ccd    4.939
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_total_time-ccd 9.20
_diffrn_measurement_frame_size-ccd 512