N-(Methyl)phthalimide para functionalized Ni(ii)–POCOP pincer complexes. Synthesis, characterization and biological activity
Amaya-Flórez, Andrés; Serrano-García, Juan S.; Ruiz-Galindo, Jordi; Arenaza-Corona, Antonino; Hernández-Ortega, Simón; Orjuela, Adrián L.; Alí-Torres, Jorge; Flores-Alamo, Marcos; Reyes-Márquez, Viviana; Morales-Morales, David; New Journal of Chemistry 49 (2025) 5173–5186; doi:10.1039/D4NJ05183A

data_7063661
_publ_section_title
;
 N-(Methyl)phthalimide para functionalized Ni(ii)--POCOP pincer complexes.
 Synthesis, characterization and biological activity
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5173
_journal_page_last               5186
_journal_paper_doi               10.1039/D4NJ05183A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C39 H28 Cl N Ni O5 P2'
_chemical_formula_sum            'C39 H28 Cl N Ni O5 P2'
_chemical_formula_weight         746.72
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                84.987(2)
_cell_angle_beta                 80.985(2)
_cell_angle_gamma                67.538(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7072(3)
_cell_length_b                   9.4954(4)
_cell_length_c                   22.8387(10)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.32
_cell_volume                     1722.67(12)
_computing_cell_refinement       'APEX3 v2018.2 (Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2018)'
_computing_molecular_graphics
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2018 (Bruker, 2015)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 Venture \k-geometry diffractometer 208039-01'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.391
_diffrn_reflns_theta_min         2.322
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6734
_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    1.440
_exptl_crystal_description       Prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0367P)^2^+0.9260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4905
_reflns_number_total             6336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj05183a2.cif
_cod_data_source_block           COMPLEJO-3-Ni
_cod_depositor_comments
'Adding full bibliography for 7063661--7063663.cif.'
_cod_database_code               7063661
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_checksum              72620
_shelx_hkl_checksum              65951