Cyanide Anion Binding by a Triarylborane at the Outer Rim of a Cyclometalated Ruthenium(II) Cationic Complex
Casey R. Wade; François P. Gabbaï; Inorganic Chemistry 49 (2010) 714–720; doi:10.1021/ic9020349

data_4314578
_publ_section_title
;
 Cyanide Anion Binding by a Triarylborane at the Outer Rim of a
 Cyclometalated Ruthenium(II) Cationic Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              714
_journal_page_last               720
_journal_paper_doi               10.1021/ic9020349
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C54 H50 B F N6 Ru'
_chemical_formula_weight         917.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 126.800(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.003(4)
_cell_length_b                   23.236(5)
_cell_length_c                   16.816(4)
_cell_measurement_reflns_used    6526
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      42.310
_cell_measurement_theta_min      4.631
_cell_volume                     4381(2)
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0888
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45426
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.051
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0710P)^2^+21.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                5111
_reflns_number_total             6856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9020349_si_002.cif
_cod_data_source_block           platon
_cod_original_cell_volume        4381.2(19)
_cod_database_code               4314578