Photoassisted oxygenation of alkane catalyzed by ruthenium complexes using 2,6-dichloropyridine N-oxide under visible light irradiation.
Yamaguchi, Motowo; Kumano, Takashi; Masui, Dai; Yamagishi, Takamichi; Chemical communications (Cambridge, England)  (2004) 798–799; doi:10.1039/b316970g

data_7102551
_publ_section_title
;
 Photoassisted oxygenation of alkane catalyzed by ruthenium complexes
 using 2,6-dichloropyridine N-oxide under visible light irradiation.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              798
_journal_page_last               799
_journal_paper_doi               10.1039/b316970g
_journal_year                    2004
_chemical_formula_sum            'C26 H30.4 Cl F6 N4 O7.2 P Ru S'
_chemical_formula_weight         827.69
_space_group_IT_number           2
_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                104.455(3)
_cell_angle_beta                 106.799(3)
_cell_angle_gamma                97.201(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5045(9)
_cell_length_b                   14.2950(11)
_cell_length_c                   11.4761(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1709.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7673
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_correction_T_min  0.6307
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0481(17)
_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   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7673
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.5193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                7097
_reflns_number_total             7673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316970g.txt
_cod_data_source_block           izawa-h2
_cod_original_formula_sum        'C26 H30.40 Cl F6 N4 O7.20 P Ru S'
_cod_database_code               7102551