Phototriggered S →O Isomerization of a Ruthenium-Bound Chelating Sulfoxide
Butcher, Jr., Dennis P.; Rachford, Aaron A.; Petersen, Jeffrey L.; Rack, Jeffrey J.; Inorganic Chemistry 45 (2006) 9178–9180; doi:10.1021/ic061611g

data_4333172
_publ_section_title
;
 Phototriggered S \\rightarrow O Isomerization of a Ruthenium-Bound
 Chelating Sulfoxide
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9178
_journal_page_last               9180
_journal_paper_doi               10.1021/ic061611g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C31 H29 F6 N4 O4 P Ru S'
_chemical_formula_weight         799.68
_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                92.779(1)
_cell_angle_beta                 93.312(1)
_cell_angle_gamma                104.249(1)
_cell_formula_units_Z            2
_cell_length_a                   7.6509(4)
_cell_length_b                   13.7707(8)
_cell_length_c                   15.9260(9)
_cell_measurement_reflns_used    8301
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.57
_cell_volume                     1620.19(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11586
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.2150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                6215
_reflns_number_total             7214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061611gsup1.cif
_cod_data_source_block           db2plt
_cod_original_cell_volume        1620.18(16)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4333172