Highly efficient electroluminescent Pt(II) ppy-type complexes with monodentate ligands
Zhao, Jiang; Liu, Boao; Feng, Zhao; Dang, Feifan; Yang, Xiaolong; Zhou, Guijiang; Yong, Wu; Wu, Zhaoxin; Wong, Wai-Yeung (Raymond); Chem. Commun.  (2017) –; doi:10.1039/C7CC03251J

data_7120265
_publ_section_title
;
 Highly efficient electroluminescent Pt(II) ppy-type complexes with
 monodentate ligands
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03251J
_journal_year                    2017
_chemical_formula_sum            'C28 H22 Cl N3 Pt'
_chemical_formula_weight         631.03
_chemical_name_systematic        BS-Pt
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1mgxff
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-12 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.450(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2191(3)
_cell_length_b                   8.2286(3)
_cell_length_c                   28.0195(10)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      73.2220
_cell_measurement_theta_min      4.3400
_cell_volume                     2349.03(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            10001
_diffrn_reflns_theta_full        73.50
_diffrn_reflns_theta_max         73.50
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    12.378
_exptl_absorpt_correction_T_max  0.7077
_exptl_absorpt_correction_T_min  0.2274
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                3585
_reflns_number_total             4607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc03251j2.cif
_cod_data_source_block           g141215a
_cod_original_cell_volume        2349.04(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7120265