Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.
Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.; The journal of physical chemistry. B 111 (2007) 6655–6666; doi:10.1021/jp068994o

data_1505073
_publ_section_title
;
 Reversible interchange of charge-transfer versus electron-transfer states
 in organic electron transfer via cross-exchanges between diamagnetic
 (donor/acceptor) dyads.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              6655
_journal_page_last               6666
_journal_paper_doi               10.1021/jp068994o
_journal_volume                  111
_journal_year                    2007
_chemical_formula_moiety         'C10 H16 N2, C6 N4'
_chemical_formula_sum            'C16 H16 N6'
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_cell_angle_beta                 95.726(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.448(5)
_cell_length_b                   8.208(4)
_cell_length_c                   17.462(8)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.09
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_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
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_computing_structure_solution    'SHELXTL v. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
\w-scan, frame range 0.3 deg, hemisphere
;
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_number_reflns         4452
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_refine_ls_R_factor_all          0.1267
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           ros37
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_cod_database_code               1505073