Ambiphilic boryl groups in a neutral Ni(ii) complex: a new activation mode of H<sub>2</sub>.
Ríos, Pablo; Borge, Javier; Fernández de Córdova, Francisco; Sciortino, Giuseppe; Lledós, Agustí; Rodríguez, Amor; Chemical science 12 (2020) 2540–2548; doi:10.1039/d0sc06014c

data_1559856
_publ_section_title
;
 Ambiphilic boryl groups in a neutral Ni(ii) complex: a new activation
 mode of H<sub>2</sub>.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              2540
_journal_page_last               2548
_journal_paper_doi               10.1039/d0sc06014c
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C30 H50 B2 N2 Ni O2 P2'
_chemical_formula_weight         612.99
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-22 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.920(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2940(5)
_cell_length_b                   15.3277(7)
_cell_length_c                   11.7365(5)
_cell_measurement_reflns_used    5944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.24
_cell_volume                     1590.82(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17565
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.664
_diffrn_reflns_theta_min         1.781
_exptl_absorpt_coefficient_mu    0.392
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8805
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+1.0895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.906
_reflns_Friedel_fraction_max     0.818
_reflns_number_gt                7840
_reflns_number_total             8805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06014c3.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 1559856--1559859.cif.

 Adding full bibliography for 1559856--1559859.cif.
;
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               1559856
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              88317