Synthesis, Structure, Photophysics, and a DFT Study of Phosphorescent C*N^N- and C^N^N-Coordinated Platinum Complexes
Caleb F. Harris; Dileep A. K. Vezzu; Libero Bartolotti; Paul D. Boyle; Shouquan Huo; Inorganic Chemistry 52 (2013) 11711–11722; doi:10.1021/ic400732g

data_4336392
_publ_contact_author_address
;
Department of Chemistry
East Carolina University
Greenville, NC 27858
;
_publ_contact_author_email       huos@ecu.edu
_publ_contact_author_fax         252-3286210
_publ_contact_author_name        'Shouquan Huo'
_publ_contact_author_phone       252-328-9784
_publ_section_title
;
 Synthesis, Structure, Photophysics, and a DFT Study of Phosphorescent
 C*N^N- and C^N^N-Coordinated Platinum Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11711
_journal_page_last               11722
_journal_paper_doi               10.1021/ic400732g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C22 H15 N3 Pt'
_chemical_formula_weight         516.46
_chemical_name_systematic
; 
 ? 
;
_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                80.170(13)
_cell_angle_beta                 82.194(4)
_cell_angle_gamma                89.536(5)
_cell_formula_units_Z            4
_cell_length_a                   10.6293(16)
_cell_length_b                   11.838(2)
_cell_length_c                   14.037(2)
_cell_measurement_reflns_used    3587
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      3.28
_cell_volume                     1724.0(5)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35073
_diffrn_reflns_theta_full        36.25
_diffrn_reflns_theta_max         39.71
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    8.149
_exptl_absorpt_correction_T_max  0.5115
_exptl_absorpt_correction_T_min  0.3725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.337
_refine_diff_density_min         -4.707
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         35073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0804P)^2^+61.9881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                21113
_reflns_number_total             35073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400732g_si_002_1.cif
_cod_data_source_block           3b
_cod_original_cell_volume        1724.1(5)
_cod_database_code               4336392