One-Pot Synthesis of Symmetric and Asymmetric p-Quinone Ligands and Unprecedented Substituent Induced Reactivity in Their Dinuclear Ruthenium Complexes
David Schweinfurth; Hari Sankar Das; Fritz Weisser; Denis Bubrin; Biprajit Sarkar; Inorganic Chemistry 50 (2011) 1150–1159; doi:10.1021/ic101972u

data_4324361
_publ_section_title
;
 One-Pot Synthesis of Symmetric and Asymmetric p-Quinone Ligands and
 Unprecedented Substituent Induced Reactivity in Their Dinuclear Ruthenium
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1150
_journal_page_last               1159
_journal_paper_doi               10.1021/ic101972u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C20 H18 N2 O2 S2'
_chemical_formula_sum            'C20 H18 N2 O2 S2'
_chemical_formula_weight         382.48
_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                93.894(2)
_cell_angle_beta                 97.976(2)
_cell_angle_gamma                95.969(2)
_cell_formula_units_Z            1
_cell_length_a                   3.87740(10)
_cell_length_b                   9.3734(3)
_cell_length_c                   11.8747(4)
_cell_measurement_temperature    100(2)
_cell_volume                     423.60(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'four-circle, ccd 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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3665
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (W. Minor & Z. Otwinowski)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0172P)^2^+0.5357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                1865
_reflns_number_total             2058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101972u_si_005.cif
_cod_data_source_block           dsmai09
_cod_database_code               4324361