Charged Bis-Cyclometalated Iridium(III) Complexes with Carbene-Based Ancillary Ligands
Filippo Monti; Florian Kessler; Manuel Delgado; Julien Frey; Federico Bazzanini; Gianluca Accorsi; Nicola Armaroli; Henk J. Bolink; Enrique Ortí; Rosario Scopelliti; Md. Khaja Nazeeruddin; Etienne Baranoff; Inorganic Chemistry 52 (2013) 10292–10305; doi:10.1021/ic400600d

data_4335934
_publ_section_title
;
 Charged Bis-Cyclometalated Iridium(III) Complexes with Carbene-Based
 Ancillary Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10292
_journal_page_last               10305
_journal_paper_doi               10.1021/ic400600d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C32 H23 F4 Ir N5, F6 P, C H2 Cl2'
_chemical_formula_sum            'C33 H25 Cl2 F10 Ir N5 P'
_chemical_formula_weight         975.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.377(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.738(2)
_cell_length_b                   25.125(3)
_cell_length_c                   17.355(2)
_cell_measurement_reflns_used    177
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     4147.5(11)
_computing_cell_refinement       'automar, marresearch, 2010'
_computing_data_collection
'marmux - 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 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  marmux
_diffrn_measurement_method       '\p 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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18775
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    3.460
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.654
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0057(3)
_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   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0424P)^2^+2.2227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                8117
_reflns_number_total             9546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400600d_si_004.cif
_cod_data_source_block           fk70
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4335934