Synthesis, molecular structure, and EPR analysis of the three-coordinate Ni(I) complex [Ni(PPh3)3][BF4].
Saraev, V. V.; Kraikivskii, P. B.; Svoboda, I.; Kuzakov, A. S.; Jordan, R. F.; The journal of physical chemistry. A 112 (2008) 12449–12455; doi:10.1021/jp802462x

data_1504401
_publ_section_title
;
 Synthesis, molecular structure, and EPR analysis of the three-coordinate
 Ni(I) complex [Ni(PPh3)3][BF4].
;
_journal_issue                   48
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              12449
_journal_page_last               12455
_journal_paper_doi               10.1021/jp802462x
_journal_volume                  112
_journal_year                    2008
_chemical_formula_sum            'C65 H59.5 B2 F7 Ni O P3'
_chemical_formula_weight         1162.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                76.880(9)
_cell_angle_beta                 68.233(9)
_cell_angle_gamma                83.948(8)
_cell_formula_units_Z            2
_cell_length_a                   13.3180(10)
_cell_length_b                   13.9460(10)
_cell_length_c                   17.0170(10)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.19
_cell_volume                     2857.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31969
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.8436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1207
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         10093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0554P)^2^+6.4153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                5648
_reflns_number_total             10093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp802462x_si_001.cif
_cod_data_source_block           pk5
_cod_original_cell_volume        2857.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C65 H59.50 B2 F7 Ni O P3'
_cod_database_code               1504401