Ditopic bis-terdentate cyclometallating ligands and their highly luminescent dinuclear iridium(III) complexes
Pierre-Henri Lanoe; Chi Ming Tong; Ross W. Harrington; Michael R. Probert; William Clegg; J. A. Gareth Williams; Valery N. Kozhevnikov; Chem.Commun. 50 (2014) 6831–; doi:10.1039/C4CC01808G

data_7114570
_publ_section_title
;
 Ditopic bis-terdentate cyclometallating ligands and their highly
 luminescent dinuclear iridium(III) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              6831
_journal_paper_doi               10.1039/C4CC01808G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C62 H56 Cl2 F4 Ir2 N6 O2,0.5 C6 H14'
_chemical_formula_sum            'C65 H63 Cl2 F4 Ir2 N6 O2'
_chemical_formula_weight         1491.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                109.3560(14)
_cell_angle_beta                 95.0503(14)
_cell_angle_gamma                110.6702(15)
_cell_formula_units_Z            2
_cell_length_a                   13.2570(18)
_cell_length_b                   13.4173(18)
_cell_length_c                   18.794(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.20
_cell_volume                     2870.3(7)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Rigaku Saturn 724+ on kappa diffractometer'
_diffrn_measurement_method       'wide-frame \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1735
_diffrn_reflns_av_unetI/netI     0.2046
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.939
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25834
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         1.144
_diffrn_source                   'Diamond beamline I19'
_exptl_absorpt_coefficient_mu    4.373
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.001
_refine_diff_density_max         2.404
_refine_diff_density_min         -5.918
_refine_diff_density_rms         0.437
_refine_ls_extinction_coef       0.0200(8)
_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   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         13694
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9776
_reflns_number_total             13694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc01808g2.cif
_cod_data_source_block           nv1
_cod_database_code               7114570
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2014-1
_shelx_res_checksum              22999