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_4507883
_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         'C29 H34 Cl F9 N5 P Ru '
_chemical_formula_sum            'C29 H34 Cl F9 N5 P Ru'
_chemical_formula_weight         791.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.3800(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.6237(8)
_cell_length_b                   30.965(3)
_cell_length_c                   11.9650(11)
_cell_measurement_temperature    90
_cell_volume                     3014.0(5)
_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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku AFC7'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16759
_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    0.749
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1600.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.29
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6608
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0569P)^2^+8.8928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                5887
_reflns_number_total             6608
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cs300811w_si_004.cif
_cod_data_source_block           '_1CF3'
_cod_original_formula_sum        'C29 H34 Cl F9 N5 P Ru '
_cod_database_code               4507883