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_4328960
_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 H100 B2 Cl2 F30 Ni P4'
_chemical_formula_weight         1954.75
_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                89.881(2)
_cell_angle_beta                 81.754(2)
_cell_angle_gamma                66.233(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6221(6)
_cell_length_b                   13.0066(7)
_cell_length_c                   16.1921(9)
_cell_measurement_temperature    150(2)
_cell_volume                     2212.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37124
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_correction_T_min  0.8861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+1.5011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                6542
_reflns_number_total             10008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2026895_si_002_2.cif
_cod_data_source_block           slg012_0m
_cod_database_code               4328960