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_4336394
_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            'C30.5 H22 Cl N3 Pt'
_chemical_formula_weight         661.05
_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                96.276(3)
_cell_angle_beta                 93.114(2)
_cell_angle_gamma                109.657(2)
_cell_formula_units_Z            4
_cell_length_a                   8.6811(4)
_cell_length_b                   11.6924(6)
_cell_length_c                   26.0284(13)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    110
_cell_measurement_theta_max      34.04
_cell_measurement_theta_min      2.61
_cell_volume                     2461.3(2)
_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 0.985
_diffrn_measured_fraction_theta_max 0.904
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            90423
_diffrn_reflns_theta_full        31.45
_diffrn_reflns_theta_max         36.02
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    5.834
_exptl_absorpt_correction_T_max  0.7435
_exptl_absorpt_correction_T_min  0.4020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       plate
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         21130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.8183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                15891
_reflns_number_total             21130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400732g_si_002_3.cif
_cod_data_source_block           1b
_cod_database_code               4336394