Synthesis and Characterization of Coordinatively Unsaturated Alkynyl- and Aryl-Cobalt Complexes with 15 Valence Electrons, TpiPr2Co−R, Bearing the Hydrotris(3,5-diisopropylpyrazolyl)borato Ligand (TpiPr2)
Yoshimitsu, Shin-ichi; Hikichi, Shiro; Akita, Munetaka; Organometallics 21 (2002) 3762–; doi:10.1021/om020268u

data_4076898
_publ_section_title
;
 Synthesis and Characterization of Coordinatively Unsaturated Alkynyl- and
 Aryl-Cobalt Complexes with 15 Valence Electrons, TpiPr2Co&#x2212;R,
 Bearing the Hydrotris(3,5-diisopropylpyrazolyl)borato Ligand (TpiPr2)
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3762
_journal_paper_doi               10.1021/om020268u
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C48 H68 B N6 Ni O Si'
_chemical_formula_weight         842.69
_chemical_name_common            'compound 5''
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.475(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3774(12)
_cell_length_b                   13.7491(10)
_cell_length_c                   20.1301(12)
_cell_measurement_temperature    213(2)
_cell_volume                     4800.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10740
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1812
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.164
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                5689
_reflns_number_total             10740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020268u.cif
_cod_data_source_block           shelxl
_cod_database_code               4076898