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_7720724
_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            'C50 H38 Cl Ni O6 P3'
_chemical_formula_weight         921.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2026-02-06T17:01:49-00:00
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;
2026-02-07 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                77.364(6)
_cell_angle_beta                 86.101(5)
_cell_angle_gamma                68.500(7)
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_cell_length_b                   12.1046(9)
_cell_length_c                   21.9764(16)
_cell_measurement_reflns_used    3121
_cell_measurement_temperature    130(2)
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_cell_measurement_theta_min      3.4431
_cell_volume                     2264.9(3)
_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.
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_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0007646
_diffrn_orient_matrix_UB_12      -0.0441626
_diffrn_orient_matrix_UB_13      -0.0166965
_diffrn_orient_matrix_UB_21      -0.0168777
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_diffrn_orient_matrix_UB_23      -0.0280531
_diffrn_orient_matrix_UB_31      0.0795164
_diffrn_orient_matrix_UB_32      -0.01385
_diffrn_orient_matrix_UB_33      -0.0053405
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.1778
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21308
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.443
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.875
_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            'pale yellow'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.682
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0727
_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^)+(0.0815P)^2^+0.2081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.2051
_reflns_Friedel_coverage         0
_reflns_number_gt                4777
_reflns_number_total             8255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00442c2.cif
_cod_data_source_block           5c
_cod_database_code               7720724
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              4212
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