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_7063507
_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         '2(C12 H8 Br N2 O)'
_chemical_formula_sum            'C24 H16 Br2 N4 O2'
_chemical_formula_weight         552.23
_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
_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                75.512(3)
_cell_angle_beta                 84.689(3)
_cell_angle_gamma                82.270(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4221(6)
_cell_length_b                   9.7208(8)
_cell_length_c                   15.3202(14)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      2.28
_cell_volume                     1058.46(16)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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      150.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69069
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.726
_diffrn_reflns_theta_min         2.178
_exptl_absorpt_coefficient_mu    3.860
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5015
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.6717.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       needle
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0055(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         69069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0424P)^2^+1.9885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                54290
_reflns_number_total             69069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04250f2.cif
_cod_data_source_block           msb_ap_59_21august_0m_a
_cod_depositor_comments
'Adding full bibliography for 7063506--7063508.cif.'
_cod_database_code               7063507
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.874
_shelx_estimated_absorpt_t_min   0.642
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8981(15)
 0.1019(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C15(H15), C24(H24), C5(H5), C4(H4a), C14(H14), C13(H13),
 C3(H3), C11(H11), C9(H9), C23(H23), C22(H22), C10(H10)
;
_shelx_res_checksum              78436
_shelx_hkl_checksum              10942
_olex2_submission_special_instructions 'No special instructions were received'