Ruthenium(II) Isocyanide Complexes Supported by Triazacyclononane/Trithiacyclononane and Aromatic Diimine: Structural, Spectroscopic, and Theoretical Studies
Wong, Chun-Yuen; Lai, Lo-Ming; Leung, Hung-Fan; Wong, Sze-Ho; Organometallics 28 (2009) 3537–; doi:10.1021/om9001654

data_4069382
_publ_section_title
;
 Ruthenium(II) Isocyanide Complexes Supported by
 Triazacyclononane/Trithiacyclononane and Aromatic Diimine: Structural,
 Spectroscopic, and Theoretical Studies
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3537
_journal_paper_doi               10.1021/om9001654
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C18 H42 Cl3 N6 Ru2, F6 P'
_chemical_formula_sum            'C18 H42 Cl3 F6 N6 P Ru2'
_chemical_formula_weight         796.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.141(3)
_cell_length_b                   13.854(3)
_cell_length_c                   13.565(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2845.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            184635
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+21.7244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                5646
_reflns_number_total             6444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9001654_si_002.cif
_cod_data_source_block           Complex_5
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4069382