A chelating diisocyanide ligand for cyclometalated Ir(iii) complexes with strong and tunable luminescence.
Monti, Filippo; Baschieri, Andrea; Matteucci, Elia; Mazzanti, Andrea; Sambri, Letizia; Barbieri, Andrea; Armaroli, Nicola; Faraday discussions 185 (2015) 233–248; doi:10.1039/c5fd00064e

data_1520961
_publ_section_title
;
 A chelating diisocyanide ligand for cyclometalated Ir(iii) complexes with
 strong and tunable luminescence.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              233
_journal_page_last               248
_journal_paper_doi               10.1039/c5fd00064e
_journal_volume                  185
_journal_year                    2015
_chemical_formula_moiety         'C42 H23 N4 F4 Ir,B F4, 2(C H Cl3), C H2 Cl2'
_chemical_formula_sum            'C45 H27 B Cl8 F8 Ir N4'
_chemical_formula_weight         1262.32
_chemical_name_common            'complex 3'
_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_date             07/24/2014
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-01 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2828(8)
_cell_length_b                   22.6451(19)
_cell_length_c                   24.351(2)
_cell_measurement_reflns_used    949
_cell_measurement_temperature    296(2)
_cell_volume                     5078.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52915
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_T_max  0.7256
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'slightly yellow'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.466
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         10464
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0716P)^2^+15.7367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                8322
_reflns_number_total             10464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5fd00064e3.cif
_cod_data_source_block           me337
_cod_depositor_comments          'Adding full bibliography for 1520961.cif.'
_cod_original_cell_volume        5078.6(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1520961