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_4316603
_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            'C23 H18 Cl3 N3 Pt'
_chemical_formula_weight         637.84
_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                62.5123(13)
_cell_angle_beta                 69.6114(14)
_cell_angle_gamma                77.6935(16)
_cell_formula_units_Z            2
_cell_length_a                   10.3427(3)
_cell_length_b                   10.7099(3)
_cell_length_c                   11.3617(3)
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    110
_cell_measurement_theta_max      34.60
_cell_measurement_theta_min      2.29
_cell_volume                     1044.43(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 0.998
_diffrn_measured_fraction_theta_max 0.854
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59475
_diffrn_reflns_theta_full        34.28
_diffrn_reflns_theta_max         39.39
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    7.117
_exptl_absorpt_correction_T_max  0.3955
_exptl_absorpt_correction_T_min  0.2985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         10654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0234P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                9278
_reflns_number_total             10654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101109h_si_002_2.cif
_cod_data_source_block           CN_NPtCl(1)
_cod_database_code               4316603