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_7709737
_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         'C23 H16 N4 O Pt'
_chemical_formula_sum            'C23 H16 N4 O Pt'
_chemical_formula_weight         559.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-12-07 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.343(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.768(3)
_cell_length_b                   10.8889(13)
_cell_length_c                   13.8726(19)
_cell_measurement_reflns_used    2244
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.5271
_cell_measurement_theta_min      2.4973
_cell_measurement_wavelength     0.710730
_cell_volume                     3738.3(8)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0636
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.497
_exptl_absorpt_coefficient_mu    7.530
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.297
_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    1.988
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.575
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2978
_reflns_number_total             4245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt04237h2.cif
_cod_data_source_block           HM114
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709737
_shelx_res_checksum              30826
_shelx_hkl_checksum              92991