The First in Situ Direct Observation of the Light-Induced Radical Pair from a Hexaarylbiimidazolyl Derivative by X-ray Crystallography
Masaki Kawano; Tomokatsu Sano; Jiro Abe; Yuji Ohashi; Journal of the American Chemical Society 121 (1999) 8106–8107; doi:10.1021/ja9903173

data_4116508
_publ_section_title
;
 The First in Situ Direct Observation of the Light-Induced Radical Pair
 from a Hexaarylbiimidazolyl Derivative by X-ray Crystallography
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8106
_journal_page_last               8107
_journal_paper_doi               10.1021/ja9903173
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C42 H28 Cl2 N4'
_chemical_formula_weight         659.58
_chemical_name_common            o-Cl-HABI
_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            16
_cell_length_a                   16.7314(2)
_cell_length_b                   17.3877(3)
_cell_length_c                   46.0307(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.0
_cell_volume                     13391.3(3)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT & SADABS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD area detector system'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            123308
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       plate
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    ride
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         19426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+4.2231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                14796
_reflns_number_total             19426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9903173_1.cif
_cod_data_source_block           GS
_cod_database_code               4116508