Ligand Modification of Cyclometalated Ruthenium Complexes in the Aerobic Oxidative Dehydrogenation of Imidazolines
Aiki, Shota; Kijima, Yuhei; Kuwabara, Junpei; Taketoshi, Ayako; Koizumi, Take-aki; Akine, Shigehisa; Kanbara, Takaki; ACS Catalysis 3 (2013) 812–; doi:10.1021/cs300811w

data_4507881
_publ_section_title
;
 Ligand Modification of Cyclometalated Ruthenium Complexes in the Aerobic
 Oxidative Dehydrogenation of Imidazolines
;
_journal_issue                   5
_journal_name_full               'ACS Catalysis'
_journal_page_first              812
_journal_paper_doi               10.1021/cs300811w
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C60 H52 Cl2 F12 N10 O4 P2 Ru2 '
_chemical_formula_sum            'C60 H52 Cl2 F12 N10 O4 P2 Ru2'
_chemical_formula_weight         1540.11
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.7480(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.5432(10)
_cell_length_b                   27.2305(14)
_cell_length_c                   23.3159(12)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.57
_cell_volume                     12228.9(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34030
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
SADABS V2008/1 (Bruker AXS)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             6192.00
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.30
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     825
_refine_ls_number_reflns         13386
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0363P)^2^+39.2042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                11438
_reflns_number_total             13386
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cs300811w_si_002.cif
_cod_data_source_block           '_aik363'
_cod_original_formula_sum        'C60 H52 Cl2 F12 N10 O4 P2 Ru2 '
_cod_database_code               4507881