Ni, Pd, Pt, and Ru Complexes of Phosphine-Borate Ligands
Stephanie L. Granville; Gregory C. Welch; Douglas W. Stephan; Inorganic Chemistry 51 (2012) 4711–4721; doi:10.1021/ic2026895

data_4328964
_publ_section_title
;
 Ni, Pd, Pt, and Ru Complexes of Phosphine-Borate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4711
_journal_page_last               4721
_journal_paper_doi               10.1021/ic2026895
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C61 H63 B Cl2 F15 N2 P Ru'
_chemical_formula_weight         1322.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.730(4)
_cell_angle_beta                 102.730(4)
_cell_angle_gamma                90.302(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7251(9)
_cell_length_b                   12.7188(10)
_cell_length_c                   20.8837(16)
_cell_measurement_temperature    150(2)
_cell_volume                     2901.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42750
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.9017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         10192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0542P)^2^+2.6400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                6843
_reflns_number_total             10192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2026895_si_002_6.cif
_cod_data_source_block           slg014_0m
_cod_database_code               4328964