Photophysical and Theoretical Studies of Ruthenium(II)−Acetylide and −Cyanide Complexes with Aromatic Diimine and Trithiacyclononane
Wong, Chun-Yuen; Lai, Lo-Ming; Chan, Siu-Chung; Tai, Lai-Hung; Organometallics 29 (2010) 6259–; doi:10.1021/om1006837

data_4066871
_publ_section_title
;
 Photophysical and Theoretical Studies of Ruthenium(II)&#x2212;Acetylide
 and &#x2212;Cyanide Complexes with Aromatic Diimine and
 Trithiacyclononane
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6259
_journal_paper_doi               10.1021/om1006837
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C24 H26 Cl F6 N6 P Ru S3'
_chemical_formula_weight         776.18
_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                112.630(4)
_cell_angle_beta                 94.271(3)
_cell_angle_gamma                94.603(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2985(3)
_cell_length_b                   12.4067(5)
_cell_length_c                   15.4189(6)
_cell_measurement_reflns_used    4357
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.2095
_cell_measurement_theta_min      3.5731
_cell_volume                     1450.93(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7250
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                3698
_reflns_number_total             5056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1006837_si_002.cif
_cod_data_source_block           Complex_3a
_cod_original_cell_volume        1450.93(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066871