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_1505070
_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         'C8 H6 O4, Cl6 Sb'
_chemical_formula_sum            'C8 H6 Cl6 O4 Sb'
_chemical_formula_weight         500.58
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 107.750(3)
_cell_angle_gamma                110.499(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9820(15)
_cell_length_b                   7.9976(16)
_cell_length_c                   10.609(2)
_cell_measurement_reflns_used    3118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.81
_cell_volume                     584.1(2)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.630 (BrukerAXS, 1997-2001)'
_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXTL v. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL v. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.896
_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_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        28.00
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_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.737
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_exptl_absorpt_correction_T_min  0.3164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Semi-empirical (SADABS procedure)'
_exptl_crystal_colour            light
_exptl_crystal_density_diffrn    2.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_number_reflns         3105
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_refine_ls_R_factor_all          0.0686
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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^)+(0.1233P)^2^+4.9998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                2814
_reflns_number_total             3105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp068994osi20061228_020608.cif
_cod_data_source_block           sun19
_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        584.10(19)
_cod_database_code               1505070