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_4076897
_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            'C45 H61 B Co N6 O Si'
_chemical_formula_weight         799.83
_chemical_name_common            'compound 5'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.902(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4764(19)
_cell_length_b                   24.278(3)
_cell_length_c                   19.695(4)
_cell_measurement_temperature    213(2)
_cell_volume                     4507.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_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    0.4272
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9117
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.447
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.3054
_refine_ls_R_factor_gt           0.1300
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_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          0.2642
_refine_ls_wR_factor_ref         0.3118
_reflns_number_gt                2918
_reflns_number_total             9117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020268u.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        4507.2(15)
_cod_database_code               4076897