Cyclometalated Platinum(II) Complexes with Acyclic Diaminocarbene Ligands for OLED Application
Katkova, Svetlana; Kozina, Daria O.; Kisel, Kristina S.; Sandzhieva, Maria A.; Tarvanen, Dmitriy; Makarov, Sergey; Porsev, Vitaly Veniaminovich; Tunik, Sergey P.; Kinzhalov, Mikhail A.; Dalton Transactions  (2023) –; doi:10.1039/D3DT00080J

data_7712519
_publ_section_title
;
 Cyclometalated Platinum(II) Complexes with Acyclic Diaminocarbene Ligands
 for OLED Application
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00080J
_journal_year                    2023
_chemical_formula_iupac          'C9 H8 N2 O'
_chemical_formula_moiety         'C9 H8 N2 O'
_chemical_formula_sum            'C9 H8 N2 O'
_chemical_formula_weight         160.17
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_block_doi                 10.5517/cc7sl1m
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2004-02-19 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.24(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.971(6)
_cell_length_b                   11.238(4)
_cell_length_c                   16.947(7)
_cell_measurement_reflns_used    316
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      4
_cell_volume                     756.1(12)
_computing_cell_refinement
;
CrysAlis CCD 170
;
_computing_data_collection
;
CrysAlis CCD 170 (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED 170 (Oxford Diffraction, 2003)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Xcalibur2 CCD (Oxford Diffraction)'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7654
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         31.7
_diffrn_reflns_theta_min         4.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0984P)^2^] where P=  (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                1491
_reflns_number_total             2415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3dt00080j2.cif
_cod_data_source_block           II
_cod_original_cell_volume        756.2(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712519