Synthesis, Structure, and Reactivity of Co(II) and Ni(II) PCP Pincer Borohydride Complexes.
Murugesan, Sathiyamoorthy; Stöger, Berthold; Weil, Matthias; Veiros, Luis F.; Kirchner, Karl; Organometallics 34 (2015) 1364–1372; doi:10.1021/acs.organomet.5b00075

data_4087409
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Co(II) and Ni(II) PCP Pincer
 Borohydride Complexes.
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1364
_journal_page_last               1372
_journal_paper_doi               10.1021/acs.organomet.5b00075
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C20 H41 B Co N2 P2'
_chemical_formula_sum            'C20 H41 B Co N2 P2'
_chemical_formula_weight         441.23
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                87.162(3)
_cell_angle_beta                 81.981(3)
_cell_angle_gamma                80.160(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8255(13)
_cell_length_b                   8.5372(15)
_cell_length_c                   17.914(3)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.958
_cell_measurement_theta_min      2.297
_cell_volume                     1167.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45128
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         34.85
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2013)
;
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         9458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0144P)^2^+1.0610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                7972
_reflns_number_total             9458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00075_si_001.cif
_cod_data_source_block           Co_PCP_BH4
_cod_database_code               4087409