Cationic Platinum(II) Complexes Bearing Aryl-BIAN Ligands: Synthesis and Structural and Optoelectronic Characterization
O’Brien, Cameron; Wong, Michael Yin; Cordes, David B.; Slawin, Alexandra M. Z.; Zysman-Colman, Eli; Organometallics 34 (2015) 13–; doi:10.1021/om5006512

data_4085094
_publ_section_title
;
 Cationic Platinum(II) Complexes Bearing Aryl-BIAN Ligands: Synthesis and
 Structural and Optoelectronic Characterization
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              13
_journal_paper_doi               10.1021/om5006512
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C37 H28 N3 O2 Pt, F6 P'
_chemical_formula_sum            'C37 H28 F6 N3 O2 P Pt'
_chemical_formula_weight         886.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                65.087(7)
_cell_angle_beta                 83.608(10)
_cell_angle_gamma                65.577(9)
_cell_formula_units_Z            2
_cell_length_a                   12.2526(12)
_cell_length_b                   12.2779(10)
_cell_length_c                   12.7010(16)
_cell_measurement_reflns_used    5316
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.77
_cell_volume                     1573.3(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22576
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.338
_diffrn_reflns_theta_min         1.773
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.570
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     24
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0180P)^2^+1.4861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                5595
_reflns_number_total             5718
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5006512_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4085093--4085094.cif.'
_cod_database_code               4085094