Reactions of Ru-alkynyl Complexes with Electrophilic Boranes
Boone, Michael P.; Stephan, Douglas W.; Organometallics 30 (2011) 5537–; doi:10.1021/om200815s

data_4083333
_publ_section_title
;
 Reactions of Ru-alkynyl Complexes with Electrophilic Boranes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5537
_journal_paper_doi               10.1021/om200815s
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C49 H38 B F10 P Ru'
_chemical_formula_weight         959.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.381(7)
_cell_angle_beta                 81.646(7)
_cell_angle_gamma                74.766(6)
_cell_formula_units_Z            4
_cell_length_a                   9.7474(10)
_cell_length_b                   18.4021(16)
_cell_length_c                   24.467(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4189.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.1549
_diffrn_reflns_av_sigmaI/netI    0.2583
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67942
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.332
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         19144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.2201
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2220
_reflns_number_gt                8273
_reflns_number_total             19144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            3-mb078_0m.cif
_cod_data_source_block           mb078_0m
_cod_original_cell_volume        4189.5(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083333