A photoresponsive palladium complex of an azopyridyl-triazole ligand: light-controlled solubility drives catalytic activity in the Suzuki coupling reaction
Kunfi, Attila; Jablonkai, István; Gazdag, Tamás; Mayer, Péter J.; Kalapos, Péter Pál; Németh, Krisztina; Holczbauer, Tamás; London, Gábor; RSC Advances 11 (2021) 23419–23429; doi:10.1039/D1RA03838A

data_7243191
_publ_section_title
;
 A photoresponsive palladium complex of an azopyridyl-triazole ligand:
 light-controlled solubility drives catalytic activity in the Suzuki
 coupling reaction
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              23419
_journal_page_last               23429
_journal_paper_doi               10.1039/D1RA03838A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C19 H22 Cl2 N6 Pd'
_chemical_formula_sum            'C19 H22 Cl2 N6 Pd'
_chemical_formula_weight         511.72
_chemical_name_systematic
'[(E)-2-(1-hexyl-1H-1,2,3-triazol-4-yl)-5-(phenyldiazenyl)pyridine]palladium dichloride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-15 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.352(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8830(7)
_cell_length_b                   8.8827(4)
_cell_length_c                   9.6095(5)
_cell_measurement_reflns_used    46143
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.22
_cell_volume                     1031.02(10)
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_molecular_graphics
;
PLATON (Spek, 2009)
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009)
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            41991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.221
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.960418
_exptl_absorpt_correction_T_min  0.772776
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
T. Higashi,  September 1998 last update: Sep 1, 2011
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_crystal_colour            redish
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       platelet
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 2027 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4202
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0183
_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^)+(0.0178P)^2^+0.3979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0375
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4187
_reflns_number_total             4202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra03838a2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7243191
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.591
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              57601