Activation of Molecular Oxygen by a Dioxygenase Pathway by a Ruthenium Bis-bipyridine Compound with a Proximal Selenium Site
Alexander Laskavy; Linda J. W. Shimon; Leonid Konstantinovski; Mark A. Iron; Ronny Neumann; Journal of the American Chemical Society 132 (2010) 517–523; doi:10.1021/ja9047027

data_4101777
_publ_section_title
;
 Activation of Molecular Oxygen by a Dioxygenase Pathway by a Ruthenium
 Bis-bipyridine Compound with a Proximal Selenium Site
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              517
_journal_page_last               523
_journal_paper_doi               10.1021/ja9047027
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C48 H38 N6 Ru Se4, 3(Cl O4), Na'
_chemical_formula_sum            'C48 H38 Cl3 N6 Na O12 Ru Se4'
_chemical_formula_weight         1437.09
_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                90.61(2)
_cell_angle_beta                 104.71(2)
_cell_angle_gamma                116.42(1)
_cell_formula_units_Z            2
_cell_length_a                   12.830(3)
_cell_length_b                   14.283(3)
_cell_length_c                   16.894(5)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.55
_cell_volume                     2654.2(12)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33181
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_T_max  0.6145
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.841
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         9972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0826P)^2^+4.8391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                7242
_reflns_number_total             9972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9047027_si_002.cif
_cod_data_source_block           n173a
_cod_original_cell_volume        2654.2(13)
_cod_database_code               4101777