Improvement in Phosphorescence Efficiency through Tuning of Coordination Geometry of Tridentate Cyclometalated Platinum(II) Complexes
Deepak Ravindranathan; Dileep A. K. Vezzu; Libero Bartolotti; Paul D. Boyle; Shouquan Huo; Inorganic Chemistry 49 (2010) 8922–8928; doi:10.1021/ic101109h

data_4316602
_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
;
 Improvement in Phosphorescence Efficiency through Tuning of Coordination
 Geometry of Tridentate Cyclometalated Platinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8922
_journal_page_last               8928
_journal_paper_doi               10.1021/ic101109h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C30 H21 N3 Pt'
_chemical_formula_weight         618.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.2281(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7543(4)
_cell_length_b                   11.4084(3)
_cell_length_c                   16.1405(4)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    110
_cell_measurement_theta_max      38.61
_cell_measurement_theta_min      2.44
_cell_volume                     2254.97(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.849
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            72073
_diffrn_reflns_theta_full        37.04
_diffrn_reflns_theta_max         42.73
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    6.247
_exptl_absorpt_correction_T_max  0.4165
_exptl_absorpt_correction_T_min  0.2833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.932
_refine_diff_density_min         -2.212
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         13963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+0.2350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                10361
_reflns_number_total             13963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101109h_si_002_1.cif
_cod_data_source_block           CN_NPtCCPh(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316602