Preparation and reactivity of half-sandwich dioxygen complexes of ruthenium.
Albertin, Gabriele; Antoniutti, Stefano; Bortoluzzi, Marco; Castro, Jesús; Ferraro, Valentina; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9173–9184; doi:10.1039/c8dt01871e

data_7046885
_publ_section_title
;
 Preparation and reactivity of half-sandwich dioxygen complexes of
 ruthenium.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9173
_journal_page_last               9184
_journal_paper_doi               10.1039/c8dt01871e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C31 H39 O5 P2 Ru, C24 H20 B, C H2 Cl2'
_chemical_formula_sum            'C56 H61 B Cl2 O5 P2 Ru'
_chemical_formula_weight         1058.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-08 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                85.349(5)
_cell_angle_beta                 84.245(5)
_cell_angle_gamma                69.965(4)
_cell_formula_units_Z            2
_cell_length_a                   12.8026(13)
_cell_length_b                   13.4361(12)
_cell_length_c                   16.0287(17)
_cell_measurement_reflns_used    9262
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.41
_cell_volume                     2574.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            86507
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.426
_diffrn_reflns_theta_min         2.204
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7394
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.048
_refine_diff_density_max         2.034
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.085
_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     614
_refine_ls_number_reflns         12844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+4.8497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11026
_reflns_number_total             12844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01871e3.cif
_cod_data_source_block           gg91_a
_cod_depositor_comments
'Adding full bibliography for 7046884--7046886.cif.'
_cod_database_code               7046885
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              83861