Dipyrromethane-Diphosphine: The effect of meso substituents on the formation of nickel complexes and on their performance in the transfer hydrogenation of ketones
Mani, Ganesan; Gupta, Rohit; Kumar, Ashok; Dalton Transactions  (2023) –; doi:10.1039/D3DT03163B

data_7714491
_publ_section_title
;
 Dipyrromethane-Diphosphine: The effect of meso substituents on the
 formation of nickel complexes and on their performance in the transfer
 hydrogenation of ketones
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03163B
_journal_year                    2023
_chemical_formula_sum            'C53 H44 N2 Ni P2'
_chemical_formula_weight         829.55
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-26 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                107.311(7)
_cell_angle_beta                 108.334(7)
_cell_angle_gamma                99.319(7)
_cell_formula_units_Z            2
_cell_length_a                   12.2996(13)
_cell_length_b                   13.4141(14)
_cell_length_c                   14.7999(17)
_cell_measurement_reflns_used    16798
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.785
_cell_volume                     2123.1(4)
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.1512
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16798
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.785
_diffrn_source                   'Fine focused sealed tube'
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.5521
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0714
_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^)+(0.0410P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3579
_reflns_number_total             7436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03163b2.cif
_cod_data_source_block           PNNPNi(Ph)
_cod_database_code               7714491
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              17843