Synthesis and Characterization of Ethylbis(2-pyridylethyl)amineruthenium Complexes and Two Different Types of C-H Bond Cleavage at an Ethylene Arm
Sohei Fukui; Akari Kajihara; Toshiyuki Hirano; Fumitoshi Sato; Noriyuki Suzuki; Hirotaka Nagao; Inorganic Chemistry 50 (2011) 4713–4724; doi:10.1021/ic101940f

data_4325134
_publ_section_title
;
 Synthesis and Characterization of Ethylbis(2-pyridylethyl)amineruthenium
 Complexes and Two Different Types of C-H Bond Cleavage at an Ethylene Arm
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4713
_journal_page_last               4724
_journal_paper_doi               10.1021/ic101940f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C16 H21 Cl2 N4 O Ru, F6 P'
_chemical_formula_sum            'C16 H21 Cl2 F6 N4 O P Ru'
_chemical_formula_weight         602.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.5817(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.3476(5)
_cell_length_b                   30.1065(14)
_cell_length_c                   8.8442(5)
_cell_measurement_reflns_used    4670
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2080.8(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20212
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1200.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.04
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4732
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0359P)^2^+13.8434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                4299
_reflns_number_total             4732
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic101940f_si_002_3.cif
_cod_data_source_block           '__cis,mer-[RuCl2(NO)(ebpea)]PF6'
_cod_original_cell_volume        2080.83(20)
_cod_original_formula_sum        'C16 H21 Cl2 F6 N4 O P Ru '
_cod_database_code               4325134