Transfer hydrogenation of aldehydes and ketones catalyzed using an aminophosphinite POCN<sup>H</sup> pincer complex of Ni(ii).
Segizbayev, Medet; Öztopçu, Özgür; Hayrapetyan, Davit; Shakhman, Dinmukhamed; Lyssenko, Konstantin A.; Khalimon, Andrey Y.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11950–11957; doi:10.1039/d0dt02264k

data_7704976
_publ_section_title
;
 Transfer hydrogenation of aldehydes and ketones catalyzed using an
 aminophosphinite POCN<sup>H</sup> pincer complex of Ni(ii).
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11950
_journal_page_last               11957
_journal_paper_doi               10.1039/d0dt02264k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C19 H25 Br N Ni O P'
_chemical_formula_sum            'C19 H25 Br N Ni O P'
_chemical_formula_weight         452.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-25 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                94.2377(13)
_cell_angle_beta                 101.1920(13)
_cell_angle_gamma                95.8294(13)
_cell_formula_units_Z            6
_cell_length_a                   10.1976(6)
_cell_length_b                   15.6400(9)
_cell_length_c                   19.3361(12)
_cell_measurement_reflns_used    4999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.34
_cell_volume                     2995.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50198
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.779
_exptl_absorpt_coefficient_mu    3.058
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.674
_exptl_transmission_factor_min   0.374
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         15926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11115
_reflns_number_total             15926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0dt02264k2.cif
_cod_data_source_block           a_a
_cod_depositor_comments          'Adding full bibliography for 7704976.cif.'
_cod_database_code               7704976
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.674
_shelx_res_checksum              75725