Homoleptic tris-cyclometalated platinum(iv) complexes: a new class of long-lived, highly efficient 3LC emitters
Juliá, Fabio; Bautista, Delia; Fernández-Hernández, Jesús M.; González-Herrero, Pablo; Chemical Science 5 (2014) 1875–; doi:10.1039/c3sc53187b

data_1514296
_publ_section_title
;
 Homoleptic tris-cyclometalated platinum(iv) complexes: a new class of
 long-lived, highly efficient 3LC emitters
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1875
_journal_paper_doi               10.1039/c3sc53187b
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C35 H20 Cl2 F9 N3 O3 Pt S'
_chemical_formula_weight         999.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.352(2)
_cell_angle_beta                 88.049(2)
_cell_angle_gamma                80.752(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3618(9)
_cell_length_b                   12.3271(11)
_cell_length_c                   14.6981(12)
_cell_measurement_reflns_used    7410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.35
_cell_measurement_theta_min      28.57
_cell_volume                     1831.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'w-scan and phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22200
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    4.119
_exptl_absorpt_correction_T_max  0.6165
_exptl_absorpt_correction_T_min  0.4792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8532
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+6.2670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                8063
_reflns_number_total             8532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc53187b.txt
_cod_data_source_block           fad67bssq
_cod_database_code               1514296