Donor-Acceptor (Electronic) Coupling in the Precursor Complex to Organic Electron Transfer: Intermolecular and Intramolecular Self-Exchange between Phenothiazine Redox Centers
Duoli Sun; Sergiy V. Rosokha; Jay K. Kochi; Journal of the American Chemical Society 126 (2004) 1388–1401; doi:10.1021/ja038746v

data_4112159
_publ_section_title
;
 Donor-Acceptor (Electronic) Coupling in the Precursor Complex to Organic
 Electron Transfer: Intermolecular and Intramolecular Self-Exchange
 between Phenothiazine Redox Centers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1388
_journal_page_last               1401
_journal_paper_doi               10.1021/ja038746v
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'chemical synthesis'
_chemical_formula_sum            'C32 H24 N2 S2'
_chemical_formula_weight         500.65
_chemical_name_systematic
; 
 1,2-Bis(phenothiazin-10-ylmethyl)benzene 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_measurement_theta_min      2
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_diffrn_ambient_temperature      123(2)
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_diffrn_measurement_method
;
\w-scan, frame range 0.3 deg, hemisphere
;
_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   'Semi-empirical (SADABS procedure)'
_exptl_crystal_colour            yellow
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_refine_ls_restrained_S_obs      1.020
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_obs          0.0477
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.9481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1268
_refine_ls_wR_factor_obs         0.1136
_reflns_number_observed          12585
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja038746vsi20030929_123103.cif
_cod_data_source_block           sunwsx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.9481P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.9481P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2440.6(2)
_cod_database_code               4112159