Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes
Etienne Baranoff; Basile F. E. Curchod; Filippo Monti; Frédéric Steimer; Gianluca Accorsi; Ivano Tavernelli; Ursula Rothlisberger; Rosario Scopelliti; Michael Grätzel; Md. Khaja Nazeeruddin; Inorganic Chemistry 51 (2012) 799–811; doi:10.1021/ic2011474

data_4327946
_publ_section_title
;
 Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated
 Iridium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              799
_journal_page_last               811
_journal_paper_doi               10.1021/ic2011474
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C28 H16 Cl4 Ir N3 O2'
_chemical_formula_sum            'C28 H16 Cl4 Ir N3 O2'
_chemical_formula_weight         760.44
_chemical_name_systematic
; 
 ? 
;
_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                   15.0279(14)
_cell_length_b                   15.440(2)
_cell_length_c                   28.284(3)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.483
_cell_measurement_theta_min      3.777
_cell_volume                     6562.8(13)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            98253
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    4.421
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Bruker AXS, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0205P)^2^+72.5385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                4656
_reflns_number_total             5710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011474_si_003.cif
_cod_data_source_block           eb54
_cod_original_cell_volume        6562.6(13)
_cod_database_code               4327946