Photophysical and electrochemical properties of Ru(ii) complexes containing tridentate bisphosphino-oligothiophene ligands.
Kuchison, Angela M.; Wolf, Michael O.; Patrick, Brian O.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6912–6921; doi:10.1039/c1dt10217f

data_7016092
_publ_section_title
;
 Photophysical and electrochemical properties of Ru(ii) complexes
 containing tridentate bisphosphino-oligothiophene ligands.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6912
_journal_page_last               6921
_journal_paper_doi               10.1039/c1dt10217f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C46 H34 Cl F6 N2 P3 Ru S3'
_chemical_formula_weight         1054.36
_chemical_name_systematic
;
?
;
_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                97.643(5)
_cell_angle_beta                 92.318(5)
_cell_angle_gamma                95.276(5)
_cell_formula_units_Z            4
_cell_length_a                   9.9549(13)
_cell_length_b                   14.7616(19)
_cell_length_c                   30.146(3)
_cell_measurement_reflns_used    9030
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.37
_cell_volume                     4365.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            76396
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         20031
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+9.5146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                14348
_reflns_number_total             20031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10217f.txt
_cod_data_source_block           complex_7
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016092