Electronic and Photophysical Properties of Platinum(II) Biphenyl Complexes Containing 2,2'-Bipyridine and 1,10-Phenanthroline Ligands
D. Paul Rillema; Arvin J. Cruz; Curtis Moore; Khamis Siam; A. Jehan; Derek Base; T. Nguyen; Wei Huang; Inorganic Chemistry 52 (2013) 596–607; doi:10.1021/ic301393e

data_4333530
_publ_section_title
;
 Electronic and Photophysical Properties of Platinum(II) Biphenyl
 Complexes Containing 2,2'-Bipyridine and 1,10-Phenanthroline Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              596
_journal_page_last               607
_journal_paper_doi               10.1021/ic301393e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C23 H18 Cl2 N2 Pt'
_chemical_formula_weight         588.38
_chemical_name_systematic
; 
  
 ? 
  
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            32
_cell_length_a                   38.6769(7)
_cell_length_b                   38.6769(7)
_cell_length_c                   9.7217(4)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.83
_cell_volume                     14542.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            127144
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    8.025
_exptl_absorpt_correction_T_max  0.7396
_exptl_absorpt_correction_T_min  0.3108
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9024
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
 SQUEEZE found 8 voids containing 32 disordered Methylene Chloride molecules. 
 Their formula was added to the formula for the unit-cell and its electron 
 density removed.
;
_refine_diff_density_max         2.323
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7121
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+217.2342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                5327
_reflns_number_total             7121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301393e_si_003.cif
_cod_data_source_block           ww0006a
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4333530