An original redox-responsive ligand based on a pi-extended TTF framework.
Dolder, Stefan; Liu, Shi-Xia; Le Derf, Franck; Sallé, Marc; Neels, Antonia; Decurtins, Silvio; Organic letters 9 (2007) 3753–3756; doi:10.1021/ol7015127

data_1505511
_publ_section_title
;
 An original redox-responsive ligand based on a pi-extended TTF framework.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              3753
_journal_page_last               3756
_journal_paper_doi               10.1021/ol7015127
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C29.5 H25 Cl3 N2 Ni O2 S8'
_chemical_formula_weight         861.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.679(13)
_cell_angle_beta                 93.288(14)
_cell_angle_gamma                94.969(14)
_cell_formula_units_Z            2
_cell_length_a                   9.0580(16)
_cell_length_b                   14.253(2)
_cell_length_c                   14.978(3)
_cell_measurement_reflns_used    8355
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.44
_cell_volume                     1817.5(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18727
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DELrefABS, (PLATON03, Speck, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                3681
_reflns_number_total             6475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7015127-file002.cif
_cod_data_source_block           152-1-ni
_cod_original_cell_volume        1817.5(5)
_cod_original_formula_sum        'C29.50 H25 Cl3 N2 Ni O2 S8'
_cod_database_code               1505511