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_7063663
_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_sum            'C31 H44 Cl N Ni O5 P2'
_chemical_formula_weight         666.77
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2021-08-28T13:52:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-01-28 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.937(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0054(4)
_cell_length_b                   27.8419(12)
_cell_length_c                   14.9413(7)
_cell_measurement_reflns_used    5791
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.4035
_cell_measurement_theta_min      3.5731
_cell_volume                     3232.2(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;	
        L. J. Farrugia, WinGX and ORTEP for Windows: an update, 
	J. Appl. Cryst. 45 (2012)  849-854.   
;
_computing_structure_refinement
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_structure_solution
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0145966
_diffrn_orient_matrix_UB_12      -0.0033032
_diffrn_orient_matrix_UB_13      -0.0445782
_diffrn_orient_matrix_UB_21      -0.0152238
_diffrn_orient_matrix_UB_22      -0.0249768
_diffrn_orient_matrix_UB_23      0.0028762
_diffrn_orient_matrix_UB_31      -0.0888493
_diffrn_orient_matrix_UB_32      0.0037449
_diffrn_orient_matrix_UB_33      -0.0198925
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.058
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17128
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.403
_diffrn_reflns_theta_min         3.573
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+1.6742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.088
_reflns_Friedel_coverage         0
_reflns_number_gt                6205
_reflns_number_total             7549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj05183a2.cif
_cod_data_source_block           aff29
_cod_depositor_comments
'Adding full bibliography for 7063661--7063663.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063663
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              69552
_shelx_hkl_checksum              68552