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_4069380
_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         'C24 H38 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C24 H38 F12 N6 P2 Ru'
_chemical_formula_weight         801.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.64450(10)
_cell_length_b                   21.8319(2)
_cell_length_c                   24.5405(2)
_cell_measurement_temperature    100(2)
_cell_volume                     6238.72(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12168
_diffrn_reflns_theta_full        71.17
_diffrn_reflns_theta_max         71.17
_diffrn_reflns_theta_min         5.62
_exptl_absorpt_coefficient_mu    5.957
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+20.2667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                5068
_reflns_number_total             5682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9001654_si_002.cif
_cod_data_source_block           Complex_2'
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4069380