Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand
Etienne Baranoff; Simona Fantacci; Filippo De Angelis; Xianxi Zhang; Rosario Scopelliti; Michael Grätzel; Md. Khaja Nazeeruddin; Inorganic Chemistry 50 (2011) 451–462; doi:10.1021/ic901834v

data_4324272
_publ_section_title
;
 Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              451
_journal_page_last               462
_journal_paper_doi               10.1021/ic901834v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C39 H37 Ir N4 O2'
_chemical_formula_sum            'C39 H37 Ir N4 O2'
_chemical_formula_weight         785.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 103.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.517(3)
_cell_length_b                   10.650(2)
_cell_length_c                   19.517(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3335.8(12)
_computing_cell_refinement       'automar, marresearch, 2010'
_computing_data_collection
'mar\mx - Micro-beam system, marresearch, 2010'
_computing_data_reduction        'automar, marresearch, 2010'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  mar\mx
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'Genix micro-source sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10194
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    4.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.174
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+62.5006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                3551
_reflns_number_total             3730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901834v_si_003.cif
_cod_data_source_block           eb17
_cod_original_cell_volume        3335.6(11)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4324272