Novel non-symmetric POCOP-Ni(II) pincer complexes derived from 2,4-dihydroxybenzaldehyde
R.-Galindo, Jordi; Oviedo-Ortiz, Sebastian; Arenaza-Corona, Antonino; Ruiz-Martinez, Adrian; Serrano-García, Juan Sebastián; Hernandez Ortega, Simon; Flores-Alamo, Marcos; Hollis, T. Keith; Morales-Morales, David; Dalton Transactions  (2026) –; doi:10.1039/D6DT00442C

data_7720723
_publ_section_title
;
 Novel non-symmetric POCOP-Ni(II) pincer complexes derived from
 2,4-dihydroxybenzaldehyde
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00442C
_journal_year                    2026
_chemical_formula_sum            'C38 H62 Cl Ni O6 P3'
_chemical_formula_weight         801.94
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2026-02-06T17:31:29-00:00
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;
2026-02-07 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.733(8)
_cell_angle_gamma                90
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_cell_length_c                   21.058(2)
_cell_measurement_reflns_used    4336
_cell_measurement_temperature    130(2)
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_cell_volume                     4417.1(6)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics
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          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
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        L. J. Farrugia, WinGX and ORTEP for Windows: an update, 
	J. Appl. Cryst. 45 (2012)  849-854.   
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_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      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0651423
_diffrn_orient_matrix_UB_12      -0.0067182
_diffrn_orient_matrix_UB_13      0.0161076
_diffrn_orient_matrix_UB_21      -0.015425
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_diffrn_orient_matrix_UB_31      -0.0325886
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_diffrn_orient_matrix_UB_33      0.0170606
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
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_diffrn_reflns_number            23834
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.757
_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    1.206
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+7.1273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0
_reflns_number_gt                8599
_reflns_number_total             10499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00442c2.cif
_cod_data_source_block           5b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720723
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.898
_shelx_res_checksum              62313
_shelx_hkl_checksum              83013
_shelx_fab_checksum              83123