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_4335932
_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         'C41 H39 Ir N5, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C43 H43 Cl4 F6 Ir N5 P'
_chemical_formula_weight         1108.79
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.524(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4412(15)
_cell_length_b                   23.796(6)
_cell_length_c                   15.1690(18)
_cell_measurement_reflns_used    297
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     4378.2(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 0.972
_diffrn_measured_fraction_theta_max 0.867
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58067
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00025(5)
_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   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         10654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0274P)^2^+13.5159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                8867
_reflns_number_total             10654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400600d_si_002.cif
_cod_data_source_block           fk42
_cod_original_cell_volume        4378.3(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4335932