The synthesis of cyclometalated platinum(II) complexes with benzoaryl-pyridines as C^N ligands for investigating their photophysical, electrochemical and electroluminescent properties.
Wang, Dezhi; Chen, Xi; Yang, Hua; Zhong, Daokun; Liu, Boao; Yang, Xiaolong; Yue, Ling; Zhou, Guijiang; Ma, Miaofeng; Wu, Zhaoxin; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15633–15645; doi:10.1039/d0dt02224a

data_7705565
_publ_section_title
;
 The synthesis of cyclometalated platinum(II) complexes with
 benzoaryl-pyridines as C^N ligands for investigating their photophysical,
 electrochemical and electroluminescent properties.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15633
_journal_page_last               15645
_journal_paper_doi               10.1039/d0dt02224a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C18 H15 N O2 Pt Te'
_chemical_formula_sum            'C18 H15 N O2 Pt Te'
_chemical_formula_weight         600.00
_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     direct
_audit_block_doi                 10.5517/ccdc.csd.cc22dp9h
_audit_creation_date             2018-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-27 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.877(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.507(5)
_cell_length_b                   12.005(3)
_cell_length_c                   14.592(4)
_cell_measurement_reflns_used    7645
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.594
_cell_measurement_theta_min      2.315
_cell_volume                     3317.4(15)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19311
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.615
_diffrn_reflns_theta_min         2.009
_exptl_absorpt_coefficient_mu    10.191
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_F_000             2208
_refine_diff_density_max         4.261
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0395P)^2^+14.0027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5166
_reflns_number_total             6187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02224a2.cif
_cod_data_source_block           mo_wdz_pt_te_0m
_cod_depositor_comments
'Adding full bibliography for 7705564--7705565.cif.'
_cod_database_code               7705565
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29),
  C30(H30), C34(H34)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C32(H32A,H32B,H32C), C36(H36A,H36B,
 H36C)
;
_shelx_res_checksum              17603
_olex2_submission_special_instructions 'No special instructions were received'