A tight binding pocket in photoluminescent N^C^N cyclometalated Pt(II), Pd(II), and Ni(II) complexes.
Niazi, Maryam; Maisuls, Iván; Strassert, Cristian A.; González-Herrero, Pablo; Klein, Axel; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14025–14039; doi:10.1039/d5dt01385b

data_7719298
_publ_section_title
;
 A tight binding pocket in photoluminescent N^C^N cyclometalated Pt(II),
 Pd(II), and Ni(II) complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14025
_journal_page_last               14039
_journal_paper_doi               10.1039/d5dt01385b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C30 H23 Cl N2 Pd'
_chemical_formula_weight         553.35
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-20 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                95.205(2)
_cell_angle_beta                 107.440(2)
_cell_angle_gamma                112.952(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9694(4)
_cell_length_b                   10.2495(4)
_cell_length_c                   14.5659(6)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      30.526
_cell_measurement_theta_min      2.372
_cell_volume                     1143.06(9)
_computing_cell_refinement       'APEX5 (Bruker)'
_computing_data_collection       'APEX5 (Bruker)'
_computing_data_reduction        'APEX5 (Bruker)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17848
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0694 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.9284.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       column
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0085P)^2^+1.8422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4255
_reflns_number_total             4626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01385b2.cif
_cod_data_source_block           '[Pd(NCN-Bn)Cl]'
_cod_depositor_comments
'Adding full bibliography for 7719297--7719299.cif.'
_cod_original_cell_volume        1143.06(8)
_cod_database_code               7719298
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              51053
_shelx_hkl_checksum              73195