Luminescent Cyclometalated RhIII, IrIII, and (DIP)2RuII Complexes with Carboxylated Bipyridyl Ligands: Synthesis, X-ray Molecular Structure, and Photophysical Properties
Jenny B. Waern; Christophe Desmarets; Lise-Marie Chamoreau; Hani Amouri; Andrea Barbieri; Cristiana Sabatini; Barbara Ventura; Francesco Barigelletti; Inorganic Chemistry 47 (2008) 3340–3348; doi:10.1021/ic702327z

data_4304757
_publ_section_title
;
Luminescent Cyclometalated RhIII, IrIII, and (DIP)2RuII Complexes with
Carboxylated Bipyridyl Ligands: Synthesis, X-ray Molecular Structure, and
Photophysical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3340
_journal_page_last               3348
_journal_paper_doi               10.1021/ic702327z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C34 H26 Ir1 N4 O2, C4 H10 O, F6 P1'
_chemical_formula_sum            'C38 H36 F6 Ir N4 O3 P'
_chemical_formula_weight         933.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.651(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.139(2)
_cell_length_b                   13.6478(14)
_cell_length_c                   17.6583(14)
_cell_measurement_reflns_used    247
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      4.2
_cell_volume                     3809.3(7)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47745
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.618
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.755
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         11036
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+2.4412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                6629
_reflns_number_total             11036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702327z-file001.cif
_cod_data_source_block
;
;
_cod_database_code               4304757