Dual Signaling System with an Extended-Tetrathiafulvalene-Phenanthroline Dyad Acting as an Electrooptical Cation Chemosensor
Marie Hardouin-Lerouge; Bertrand Chesneau; Magali Allain; Piétrick Hudhomme; Journal of Organic Chemistry 77 (2012) 2441–2445; doi:10.1021/jo300101c

data_4027053
_publ_contact_author_address
;
MOLTECH ANJOU UMR CNRS 6200
2, bd Lavoisier
49045 Angers cedex
France
 
;
_publ_contact_author_email       magali.allain@univ-angers.fr
_publ_contact_author_fax         33(0)241735405
_publ_contact_author_name        'ALLAIN, Magali'
_publ_contact_author_phone       33(0)241735368
_publ_section_title
;
 Dual Signaling System with an Extended-Tetrathiafulvalene-Phenanthroline
 Dyad Acting as an Electrooptical Cation Chemosensor
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2441
_journal_page_last               2445
_journal_paper_doi               10.1021/jo300101c
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C131 H94 Cl6 N16 S32'
_chemical_formula_sum            'C131 H94 Cl6 N16 S32'
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_cell_angle_beta                 80.24(1)
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_cell_length_b                   15.406(4)
_cell_length_c                   19.363(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.13
_cell_volume                     3628.3(13)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2f (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'direct methods (Sir92,Altomare et al.,1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52931
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.957
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2000))'
;
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.88
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         13877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_gt           0.1342
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+33.1970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.351
_reflns_number_gt                9114
_reflns_number_total             13877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo300101c_si_002.cif
_cod_data_source_block           nanny
_cod_original_cell_volume        3628.3(12)
_cod_database_code               4027053