Synthesis and Reactivity of Ruthenium Azido Complexes Containing a Hydridotris(pyrazolyl)borate Ligand and Dimerization of Terminal Alkynes in Organic and Aqueous Media
Chen, Chien-Kai; Tong, Hung-Chun; Chen Hsu, Chih-Yung; Lee, Chia-Yi; Fong, Yih Hsuan; Chuang, Yao-Shun; Lo, Yih-Hsing; Lin, Ying-Chih; Wang, Yu; Organometallics 28 (2009) 3358–; doi:10.1021/om800952t

data_4068568
_publ_section_title
;
 Synthesis and Reactivity of Ruthenium Azido Complexes Containing a
 Hydridotris(pyrazolyl)borate Ligand and Dimerization of Terminal Alkynes
 in Organic and Aqueous Media
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3358
_journal_paper_doi               10.1021/om800952t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C40 H27 B Cl2 N17 P Ru'
_chemical_formula_sum            'C40 H27 B Cl2 N17 P Ru'
_chemical_formula_weight         959.54
_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                 110.051(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0435(12)
_cell_length_b                   13.2513(12)
_cell_length_c                   21.3258(17)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4259.0(6)
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0957
_diffrn_reflns_av_sigmaI/netI    0.1530
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29686
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+4.6278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                4073
_reflns_number_total             7481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800952t_si_002.cif
_cod_data_source_block           a9157
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4068568