Synthesis and Luminescence of a Charge-Neutral, Cyclometalated Iridium(III) Complex Containing N^C^N- and C^N^C-Coordinating Terdentate Ligands
Andrew J. Wilkinson; Andrés E. Goeta; Clive E. Foster; J. A. Gareth Williams; Inorganic Chemistry 43 (2004) 6513–6515; doi:10.1021/ic049272j

data_4311758
_publ_contact_author_address
;
    Chemistry Department
    Durham University
    Science Site, South Road.
    DURHAM, DH1 3LN
    UK
;
_publ_contact_author_email       A.E.Goeta@durham.ac.uk
_publ_contact_author_fax         '(44) 191 384 4737'
_publ_contact_author_name
;
Dr. Andres E. Goeta
;
_publ_contact_author_phone       '(44) 191 334 2102'
_publ_section_title
;
 Synthesis and Luminescence of a Charge-Neutral, Cyclometalated
 Iridium(III) Complex Containing N^C^N- and C^N^C-Coordinating Terdentate
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6513
_journal_page_last               6515
_journal_paper_doi               10.1021/ic049272j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C43 H38 F12 Ir N5 O P2'
_chemical_formula_weight         1122.92
_chemical_name_systematic
; 
Iridium(III)  N,C2,N'-(4,6-dimethyl-1,3-dipyridyl-benzene)
N,N',N"-(4'-(4-tolyl)-2,2':6',2''-terpyridine)
tris-hexafluorophosphate salt
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   12.7455(2)
_cell_length_b                   19.0106(3)
_cell_length_c                   33.9410(5)
_cell_measurement_reflns_used    13222
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.26
_cell_volume                     8223.9(2)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1999a)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1999a)'
_computing_data_reduction        'SAINT-NT V5.0 (Bruker, 1999B)'
_computing_molecular_graphics    'SHELXTL-NT V5.1 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker SMART-6000 CCD Diffractometer'
_diffrn_measurement_method       '\w 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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            52795
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.423
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1999c)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.616
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0404P)^2^+13.2485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                7587
_reflns_number_total             10414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049272jsi20040604_051219.cif
_cod_data_source_block           03srv195
_cod_database_code               4311758