Cyclic Vinylogous TTF: a Potential Molecular Clip Triggered by Electron Transfer
Michel Guerro; Roger Carlier; Kamal Boubekeur; Dominique Lorcy; Philippe Hapiot; Journal of the American Chemical Society 125 (2003) 3159–3167; doi:10.1021/ja0289090

data_4113535
_publ_section_title
;
 Cyclic Vinylogous TTF: a Potential Molecular Clip Triggered by Electron
 Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3159
_journal_page_last               3167
_journal_paper_doi               10.1021/ja0289090
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C56 H44 N4 S12 , C3 Cl6'
_chemical_formula_sum            'C59 H44 Cl6 N4 S12'
_chemical_formula_weight         1406.22
_chemical_name_common            (C28H22N2S6).(CH2Cl2)1.5
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 79.61(3)
_cell_angle_gamma                84.68(2)
_cell_formula_units_Z            1
_cell_length_a                   9.816(3)
_cell_length_b                   12.585(2)
_cell_length_c                   13.562(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      6.24
_cell_volume                     1625.3(8)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
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_diffrn_refln_scan_width         1.00
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       17
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_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.848
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+2.1001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1741
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0289090si20021220_104545_1.cif
_cod_data_source_block           2a(4)
_cod_original_cell_volume        1625.4(7)
_cod_database_code               4113535