Catalytic utility of a bimetallic (pincer) PNN-based nickel complex in the synthesis of quinolines and α-alkylation of ketones
Pandey, Ankit; Balakrishna, Maravanji S.; New Journal of Chemistry 48 (2024) 19549–19560; doi:10.1039/D4NJ04250F

data_7063508
_publ_section_title
;
 Catalytic utility of a bimetallic (pincer) PNN-based nickel complex in
 the synthesis of quinolines and \a-alkylation of ketones
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19549
_journal_page_last               19560
_journal_paper_doi               10.1039/D4NJ04250F
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C48 H34 Cl2 N4 Ni2 O2 P2'
_chemical_formula_sum            'C48 H34 Cl2 N4 Ni2 O2 P2'
_chemical_formula_weight         949.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-29
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   39.9762(10)
_cell_measurement_reflns_used    8862
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_cell_measurement_theta_max      22.6880
_cell_measurement_theta_min      2.0090
_cell_volume                     11044.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      111.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            96802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.808
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54220
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       needle
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7457
_reflns_number_total             9716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04250f2.cif
_cod_data_source_block           msb_ap_ni_l2_autored_sq
_cod_depositor_comments
'Adding full bibliography for 7063506--7063508.cif.'
_cod_database_code               7063508
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.855
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C29(H29), C3(H3), C5(H5), C48(H48), C35(H35), C38(H38),
 C33(H33), C12(H12), C32(H32), C44(H44), C18(H18), C42(H42), C34(H34), C4(H4),
 C47(H47), C9(H9), C15(H15), C39(H39), C45(H45), C14(H14), C41(H41), C11(H11),
 C46(H46), C10(H10), C16(H16), C40(H40), C17(H17), C20(H20), C24(H24), C22(H22),
  C23(H23), C21(H21)
;
_shelx_res_checksum              69396
_shelx_hkl_checksum              86333
_shelx_fab_checksum              7352
_olex2_submission_special_instructions 'No special instructions were received'