Synthesis, Electrochemistry, Photophysics, and Solvatochromism in New Cyclometalated 6-Phenyl-4-(p-R-phenyl)-2,2'-bipyridyl (R = Me, COOMe, P(O)(OEt)2) (C^N^N) Platinum(II) Thiophenolate Chromophores
Jacob Schneider; Pingwu Du; Xiaoyong Wang; William W. Brennessel; Richard Eisenberg; Inorganic Chemistry 48 (2009) 1498–1506; doi:10.1021/ic801767q

data_4301450
_publ_section_title
;
Synthesis, Electrochemistry, Photophysics, and Solvatochromism in New
Cyclometalated 6-Phenyl-4-(p-R-phenyl)-2,2'-bipyridyl (R = Me, COOMe,
P(O)(OEt)2) (C^N^N) Platinum(II) Thiophenolate Chromophores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1498
_journal_page_last               1506
_journal_paper_doi               10.1021/ic801767q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C30 H22 N2 O2 Pt S, C H2 Cl2'
_chemical_formula_sum            'C31 H24 Cl2 N2 O2 Pt S'
_chemical_formula_weight         754.57
_chemical_name_common            eisjs32
_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                81.577(2)
_cell_angle_beta                 89.130(2)
_cell_angle_gamma                89.437(2)
_cell_formula_units_Z            4
_cell_length_a                   7.5080(9)
_cell_length_b                   16.2851(19)
_cell_length_c                   23.239(3)
_cell_measurement_reflns_used    4046
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.07
_cell_measurement_theta_min      2.53
_cell_volume                     2810.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48780
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    5.290
_exptl_absorpt_correction_T_max  0.8063
_exptl_absorpt_correction_T_min  0.2933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.751
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         19323
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+5.0359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                14022
_reflns_number_total             19323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801767q_si_002_4.cif
_cod_data_source_block           eisjs32
_cod_database_code               4301450