Luminescent cyclometalated alkynylplatinum(II) complexes with 1,3-di(pyrimidin-2-yl)benzene ligands: synthesis, electrochemistry, photophysics and computational studies
Hruzd, Mariia; Le Poul, Nicolas; Cordier, Marie; Kahlal, samia; Saillard, Jean-Yves; Achelle, Sylvain; Gauthier, Sebastien; Le Guen, Françoise Robin; Dalton Transactions  (2022) –; doi:10.1039/D1DT04237H

data_7709738
_publ_section_title
;
 Luminescent cyclometalated alkynylplatinum(II) complexes with
 1,3-di(pyrimidin-2-yl)benzene ligands: synthesis, electrochemistry,
 photophysics and computational studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04237H
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H18 N4 O2 Pt'
_chemical_formula_sum            'C24 H18 N4 O2 Pt'
_chemical_formula_weight         589.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-12-07 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.458(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4772(12)
_cell_length_b                   7.8562(5)
_cell_length_c                   20.3724(18)
_cell_measurement_reflns_used    537
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.0337
_cell_measurement_theta_min      2.7799
_cell_measurement_wavelength     0.710730
_cell_volume                     1990.9(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2021)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      0.0672604
_diffrn_orient_matrix_UB_12      0.0025476
_diffrn_orient_matrix_UB_13      -0.0236639
_diffrn_orient_matrix_UB_21      0.0437177
_diffrn_orient_matrix_UB_22      0.0112203
_diffrn_orient_matrix_UB_23      0.0430463
_diffrn_orient_matrix_UB_31      0.0052212
_diffrn_orient_matrix_UB_32      -0.1267672
_diffrn_orient_matrix_UB_33      0.0033345
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_number            3675
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.686
_exptl_absorpt_coefficient_mu    7.078
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0426P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                2555
_reflns_number_total             3675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt04237h2.cif
_cod_data_source_block           HM102
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709738
_shelx_res_checksum              69679
_shelx_hkl_checksum              88079