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_4085093
_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_absolute_configuration ad
_chemical_formula_moiety         'C35 H22 F2 N3 Pt, F6 P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C35.5 H23 Cl F8 N3 P Pt'
_chemical_formula_weight         905.10
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   28.129(4)
_cell_length_b                   15.310(2)
_cell_length_c                   8.1513(10)
_cell_measurement_reflns_used    10238
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.45
_cell_volume                     3510.4(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            41557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.398
_diffrn_reflns_theta_min         1.448
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.175
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1756.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.81
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_details
;
 Flack x determined using 1872 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.075(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     44
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.135
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                4648
_reflns_number_total             6442
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5006512_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4085093--4085094.cif.'
_cod_original_cell_volume        3510.3(9)
_cod_database_code               4085093