Light-emitting platinum(ii) complexes supported by tetradentate dianionic bis(N-heterocyclic carbene) ligands: towards robust blue electrophosphors
Li, Kai; Cheng, Gang; Ma, Chensheng; Guan, Xiangguo; Kwok, Wai-Ming; Chen, Yong; Lu, Wei; Che, Chi-Ming; Chemical Science 4 (2013) 2630–; doi:10.1039/c3sc21822h

data_1514646
_publ_section_title
;
 Light-emitting platinum(ii) complexes supported by tetradentate dianionic
 bis(N-heterocyclic carbene) ligands: towards robust blue electrophosphors
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2630
_journal_paper_doi               10.1039/c3sc21822h
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C19 H13 F2 N4 O3 Pt'
_chemical_formula_weight         578.42
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9645(4)
_cell_length_b                   25.7559(15)
_cell_length_c                   9.9824(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1767.82(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Proteum CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15710
_diffrn_reflns_theta_full        66.07
_diffrn_reflns_theta_max         66.07
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    15.322
_exptl_absorpt_correction_T_max  0.216
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+28.6393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                3064
_reflns_number_total             3089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc21822h.txt
_cod_data_source_block           likai04
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1514646