Colour-tunable asymmetric cyclometalated Pt(ii) complexes and STM-assisted stability assessment of ancillary ligands for OLEDs
Jan Sanning; Linda Stegemann; Pascal R. Ewen; Christian Schwermann; Constantin G. Daniliuc; Dongdong Zhang; Na Lin; Lian Duan; Daniel Wegner; Nikos L. Doltsinis; Cristian A. Strassert; Journal of Materials Chemistry C 4 (2016) 2560–2565; doi:10.1039/C6TC00093B

data_7234627
_publ_section_title
;
 Colour-tunable asymmetric cyclometalated Pt(ii) complexes and
 STM-assisted stability assessment of ancillary ligands for OLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2560
_journal_page_last               2565
_journal_paper_doi               10.1039/C6TC00093B
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C12 H6 F2 N2'
_chemical_formula_weight         216.19
_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
_cell_angle_alpha                90
_cell_angle_beta                 117.5920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0158(10)
_cell_length_b                   3.69460(10)
_cell_length_c                   24.1833(8)
_cell_measurement_reflns_used    8111
_cell_measurement_temperature    101.(2)
_cell_measurement_theta_max      25.4190
_cell_measurement_theta_min      2.6076
_cell_volume                     1901.71(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24584
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.9751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                2852
_reflns_number_total             3522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-2560.cif
_cod_data_source_block           dan7901
_cod_database_code               7234627
_shelx_res_checksum              75286
_shelx_hkl_checksum              74166