Intramolecular π-Stacking in a Phenylpyrazole-Based Iridium Complex and Its Use in Light-Emitting Electrochemical Cells
Rubén D. Costa; Enrique Ortí; Henk J. Bolink; Stefan Graber; Catherine E. Housecroft; Edwin C. Constable; Journal of the American Chemical Society 132 (2010) 5978–5980; doi:10.1021/ja1010674

data_4102362
_publ_section_title
;
 Intramolecular \p-Stacking in a Phenylpyrazole-Based Iridium Complex and
 Its Use in Light-Emitting Electrochemical Cells
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5978
_journal_page_last               5980
_journal_paper_doi               10.1021/ja1010674
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C38 H34 Ir N6, F6 P'
_chemical_formula_sum            'C38 H34 F6 Ir N6 P'
_chemical_formula_weight         911.91
_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
_audit_creation_date             08-10-09
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 95.825(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5994(6)
_cell_length_b                   21.9541(10)
_cell_length_c                   12.8280(6)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    123
_cell_measurement_theta_max      44
_cell_measurement_theta_min      4
_cell_volume                     3530.0(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            175137
_diffrn_reflns_theta_full        44.645
_diffrn_reflns_theta_max         51.913
_diffrn_reflns_theta_min         1.846
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.91
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         21034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.008279
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.440 -0.161 0.176 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0417
_refine_ls_wR_factor_gt          0.0201
_refine_ls_wR_factor_ref         0.0201
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              48
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                21034
_reflns_number_total             38767
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.25919(7)
_oxford_structure_analysis_title 'sg094_1_123k_0m in P2(1)/n'
_cod_data_source_file            ja1010674_si_001.cif
_cod_data_source_block           sg094_1_123k
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C38 H34 F6 Ir1 N6 P1'
_cod_database_code               4102362