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_4112161
_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-dimethyl-4,5-bis(phenothiazin-10-yl)benzene 
;
_space_group_IT_number           88
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_cell_measurement_theta_min      2
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_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_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_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27473
_diffrn_reflns_theta_max         31.89
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   'Semi-empirical (SADABS procedure)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
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_exptl_crystal_size_min          0.2
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_refine_diff_density_min         -0.255
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         4140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_obs          0.0563
_refine_ls_shift/esd_max         -0.021
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+2.7032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1631
_refine_ls_wR_factor_obs         0.1437
_reflns_number_observed          3256
_reflns_number_total             4150
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja038746vsi20030929_123133.cif
_cod_data_source_block           sun-bsx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+2.7032P] 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^)+(0.0921P)^2^+2.7032P] 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        5001.6(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4112161