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_4328959
_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            'C84 H83 B F15 P3 Pt'
_chemical_formula_weight         1676.31
_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                75.178(3)
_cell_angle_beta                 67.214(3)
_cell_angle_gamma                82.180(3)
_cell_formula_units_Z            2
_cell_length_a                   13.6554(8)
_cell_length_b                   17.3383(10)
_cell_length_c                   17.5183(11)
_cell_measurement_temperature    293(2)
_cell_volume                     3693.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            94061
_diffrn_reflns_theta_full        33.32
_diffrn_reflns_theta_max         33.32
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         28176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+1.9804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                24500
_reflns_number_total             28176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2026895_si_002_1.cif
_cod_data_source_block           slg001_0m
_cod_database_code               4328959