Evaluation of the donor ability of phenanthrolines in iridium complexes by means of synchrotron radiation photoemission spectroscopy and DFT calculations.
Crotti, Corrado; Farnetti, Erica; Filipuzzi, Serena; Stener, Mauro; Zangrando, Ennio; Moras, Paolo; Dalton transactions (Cambridge, England : 2003)  (2007) 133–142; doi:10.1039/b613837c

data_7004949
_publ_section_title
;
 Evaluation of the donor ability of phenanthrolines in iridium
 complexes by means of synchrotron radiation photoemission spectroscopy
 and DFT calculations.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              133
_journal_page_last               142
_journal_paper_doi               10.1039/b613837c
_journal_year                    2007
_chemical_formula_moiety         'C24 H28 I Ir N2, C H2 Cl2'
_chemical_formula_sum            'C25 H30 Cl2 I Ir N2'
_chemical_formula_weight         748.51
_chemical_name_common
;
cyclooctadiene-(3,4,7,8-tetramethyl-1,10-phenanthroline,N,N')-
iodo-iridium(i) chloromethane solvate
;
_chemical_name_systematic
;
cyclooctadiene-(3,4,7,8-tetramethyl-1,10-phenanthroline,N,N')-iodo-iridium(I)
chloromethane solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   11.392(3)
_cell_length_b                   14.036(3)
_cell_length_c                   30.605(5)
_cell_measurement_temperature    200(2)
_cell_volume                     4893.7(18)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Supergui (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31876
_diffrn_reflns_theta_full        64.89
_diffrn_reflns_theta_max         64.89
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    22.591
_exptl_absorpt_correction_T_max  0.8330
_exptl_absorpt_correction_T_min  0.5020
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.296
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.348(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1150P)^2^+3.1300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                6688
_reflns_number_total             7383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613837c.txt
_cod_data_source_block           4-new
_cod_database_code               7004949