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_4101778
_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         '6(C44H32N4O2RuSe4),29(CHCl3),6(F6 P),6Cl'
_chemical_formula_sum            'C293 H221 Cl93 F36 N24 O12 P6 Ru6 Se24'
_chemical_formula_weight         10938.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.34
_cell_angle_beta                 99.34
_cell_angle_gamma                99.34
_cell_formula_units_Z            1
_cell_length_a                   21.8438(4)
_cell_length_b                   21.8438(4)
_cell_length_c                   21.8438(4)
_cell_measurement_reflns_used    12593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.63
_cell_volume                     9956.0(3)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97880
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    3.136
_exptl_absorpt_correction_T_max  0.8590
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5318
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.876
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         12593
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0879P)^2^+101.6738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                8329
_reflns_number_total             12593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9047027_si_003.cif
_cod_data_source_block           n189
_cod_original_cell_volume        9956.3(3)
_cod_original_sg_symbol_Hall     '-R 3'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4101778