Ruthenium-Amine Electronic Coupling Bridged through Phen-1,3-diyl Versus Phen-1,4-diyl: Reverse of the Charge Transfer Direction
Tang, Jian-Hong; Wu, Si-Hai; Shao, Jiang-Yang; Nie, Hai-Jing; Zhong, Yu-Wu; Organometallics 32 (2013) 4564–; doi:10.1021/om400519b

data_4081301
_publ_section_title
;
 Ruthenium-Amine Electronic Coupling Bridged through Phen-1,3-diyl Versus
 Phen-1,4-diyl: Reverse of the Charge Transfer Direction
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4564
_journal_paper_doi               10.1021/om400519b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C45 H37 N6 Ru, F6 P, C H Cl3'
_chemical_formula_sum            'C46 H38 Cl3 F6 N6 P Ru'
_chemical_formula_weight         1027.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                84.100(10)
_cell_angle_beta                 77.970(10)
_cell_angle_gamma                82.130(9)
_cell_formula_units_Z            2
_cell_length_a                   13.765(4)
_cell_length_b                   14.046(4)
_cell_length_c                   14.086(4)
_cell_measurement_reflns_used    8686
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      1.90
_cell_volume                     2630.8(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 ver 1.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23337
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.8469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.851
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         11856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2522
_reflns_number_gt                8513
_reflns_number_total             11856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400519b_si_002.cif
_cod_data_source_block           sa2394
_cod_original_cell_volume        2630.8(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081301