Simple and easy functionalization of <i>para</i>-hydroxy POCOP-M (M = Ni(II), Pd(II)) pincer complexes: synthesis of multimetallic species.
Serrano-García, Juan S; García-Eleno, Marco Antonio; Arenaza-Corona, Antonino; Rufino-Felipe, Ernesto; Valdés, Hugo; Hernandez-Ortega, Simon; Morales-Morales, David; Dalton transactions (Cambridge, England : 2003) 54 (2025) 694–699; doi:10.1039/d4dt02841d

data_7717500
_publ_section_title
;
 Simple and easy functionalization of <i>para</i>-hydroxy POCOP-M (M =
 Ni(II), Pd(II)) pincer complexes: synthesis of multimetallic species.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              694
_journal_page_last               699
_journal_paper_doi               10.1039/d4dt02841d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C25 H38 Cl3 N3 Ni O3 P2'
_chemical_formula_weight         655.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-23 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_volume                     3123.9(6)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23A (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker Smart APEX AXS CCD area detector 01-670'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0738
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25776
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.354
_diffrn_reflns_theta_min         1.658
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.9634
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SHELXTL V 6.12 (Sheldrick, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.319
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5717
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3406
_reflns_number_total             5717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02841d2.cif
_cod_data_source_block           2-Ni
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Analytical' was
changed to 'analytical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717499--7717502.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717500
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              75444
_shelx_hkl_checksum              77912