Phosphorescent cyclometalated platinum(II) complexes with phenyldiazine N^C ligands.
Hruzd, Mariia; Kahlal, Samia; le Poul, Nicolas; Wojcik, Laurianne; Cordier, Marie; Saillard, Jean-Yves; Rodríguez-López, Julián; Robin-le Guen, Françoise; Gauthier, Sébastien; Achelle, Sylvain; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1927–1938; doi:10.1039/d2dt03690h

data_7712104
_publ_section_title
;
 Phosphorescent cyclometalated platinum(II) complexes with phenyldiazine
 N^C ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1927
_journal_page_last               1938
_journal_paper_doi               10.1039/d2dt03690h
_journal_volume                  52
_journal_year                    2023
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H16 Cl N3 Pt'
_chemical_formula_sum            'C21 H16 Cl N3 Pt'
_chemical_formula_weight         540.91
_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
;
2022-10-06 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.571(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6802(10)
_cell_length_b                   7.3821(7)
_cell_length_c                   20.8746(18)
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4767
_cell_measurement_theta_min      2.7275
_cell_measurement_wavelength     0.710730
_cell_volume                     1794.2(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (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                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0674352
_diffrn_orient_matrix_UB_12      0.0700546
_diffrn_orient_matrix_UB_13      0.0193291
_diffrn_orient_matrix_UB_21      -0.0263556
_diffrn_orient_matrix_UB_22      0.1087437
_diffrn_orient_matrix_UB_23      -0.0256689
_diffrn_orient_matrix_UB_31      -0.0462016
_diffrn_orient_matrix_UB_32      0.0402180
_diffrn_orient_matrix_UB_33      0.0357361
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.749
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    7.979
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_description       stick
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+1.9800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                3545
_reflns_number_total             4075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt03690h2.cif
_cod_data_source_block           HM249
_cod_depositor_comments
'Adding full bibliography for 7712102--7712104.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712104
_shelx_res_checksum              55604
_shelx_hkl_checksum              62692