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_1505067
_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         '3(C12 H14 O4), C8 Cl2 N2 O2'
_chemical_formula_sum            'C22 H21 Cl N O7'
_chemical_formula_weight         446.85
_chemical_name_systematic
; 
 ? 
;
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_cell_measurement_temperature    173(2)
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_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'Siemens SMART'
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;
\w-scan, frame range 0.3 deg, hemisphere
;
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_diffrn_reflns_theta_min         1.99
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            jp068994osi20061228_020510.cif
_cod_data_source_block           sun15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1041.7(6)
_cod_database_code               1505067