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_4301448
_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         'C23 H17 Cl0.89 I0.11 N2 Pt, C2 H3 N'
_chemical_formula_sum            'C25 H20 Cl0.89 I0.11 N3 Pt'
_chemical_formula_weight         602.58
_chemical_name_common            eisjs37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.315(3)
_cell_length_b                   6.6392(17)
_cell_length_c                   23.221(6)
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.89
_cell_measurement_theta_min      3.06
_cell_volume                     2052.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35175
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    7.128
_exptl_absorpt_correction_T_max  0.6544
_exptl_absorpt_correction_T_min  0.1317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1159
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.140
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0174P)^2^+3.2653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                3466
_reflns_number_total             3979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801767q_si_002_2.cif
_cod_data_source_block           eisjs37
_cod_original_cell_volume        2052.7(9)
_cod_database_code               4301448