Spectroscopic Studies and Structures of trans-Ruthenium(II) and Ruthenium(III) Bis(cyanide) Complexes Supported by a Tetradentate Macrocyclic Tertiary Amine Ligand
Chun-Yuen Wong; Fu-Wa Lee; Chi-Ming Che; Yung Fong Cheng; David Lee Phillips; Nianyong Zhu; Inorganic Chemistry 47 (2008) 10308–10316; doi:10.1021/ic800743a

data_4305800
_publ_section_title
;
Spectroscopic Studies and Structures of trans-Ruthenium(II) and
Ruthenium(III) Bis(cyanide) Complexes Supported by a Tetradentate
Macrocyclic Tertiary Amine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10308
_journal_page_last               10316
_journal_paper_doi               10.1021/ic800743a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C18 H38 F6 N6 O P Ru'
_chemical_formula_sum            'C18 H38 F6 N6 O P Ru'
_chemical_formula_weight         600.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 116.25(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.722(4)
_cell_length_b                   12.625(2)
_cell_length_c                   10.199(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2624.0(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2378
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    ride-on
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+7.2739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                1863
_reflns_number_total             2318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800743a_si_002_2.cif
_cod_data_source_block           Complex_2
_cod_original_cell_volume        2624.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4305800