Photochromic Ruthenium Sulfoxide Complexes: Evidence for Isomerization Through a Conical Intersection
Beth Anne McClure; Nicholas V. Mockus; Dennis P. Butcher; Daniel A. Lutterman; Claudia Turro; Jeffrey L. Petersen; Jeffrey J. Rack; Inorganic Chemistry 48 (2009) 8084–8091; doi:10.1021/ic900421v

data_4302998
_publ_contact_author_address
;Department of Chemistry and Biochemistry
Clippinger Laboratories
Ohio University
Athens, OH 45701    
;
_publ_contact_author_email       rack@helios.phy.ohiou.edu
_publ_contact_author_fax         740-593-0148
_publ_contact_author_name        'Jeffrey J. Rack'
_publ_contact_author_phone       740-593-9702
_publ_section_title
;
Photochromic Ruthenium Sulfoxide Complexes: Evidence for Isomerization
Through a Conical Intersection
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8084
_journal_page_last               8091
_journal_paper_doi               10.1021/ic900421v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C8 H10 O4 S'
_chemical_formula_weight         202.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   32.244(2)
_cell_length_b                   32.244(2)
_cell_length_c                   4.7895(4)
_cell_measurement_reflns_used    4928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.52
_cell_volume                     4312.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9251
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                1528
_reflns_number_total             2161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900421v_si_002.cif
_cod_data_source_block           jr3plt
_cod_original_cell_volume        4312.4(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4302998