Iridium(III) Complexes with Phenyl-tetrazoles as Cyclometalating Ligands.
Monti, Filippo; Baschieri, Andrea; Gualandi, Isacco; Serrano-Pérez, Juan J; Junquera-Hernández, José M; Tonelli, Domenica; Mazzanti, Andrea; Muzzioli, Sara; Stagni, Stefano; Roldan-Carmona, Cristina; Pertegás, Antonio; Bolink, Henk J.; Ortí, Enrique; Sambri, Letizia; Armaroli, Nicola; Inorganic chemistry 53 (2014) 7709–7721; doi:10.1021/ic500999k

data_4340366
_publ_contact_author
;
Prof. Dr. Andrea Mazzanti
University of Bologna
Department of Industrial Chemistry "Toso Montanari"
Viale Risorgimento 4
40136 Bologna
Italy
;
_publ_section_title
;
 Iridium(III) Complexes with Phenyl-tetrazoles as Cyclometalating Ligands.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7709
_journal_page_last               7721
_journal_paper_doi               10.1021/ic500999k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C22 H23 B F4 Ir N11'
_chemical_formula_weight         720.52
_chemical_name_common            'compound P'
_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_date             08/25/2013
_audit_creation_method           SHELXL-97
_audit_update_record             06/05/2014
_cell_angle_alpha                90.00
_cell_angle_beta                 92.570(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.135(14)
_cell_length_b                   14.686(14)
_cell_length_c                   13.512(13)
_cell_measurement_temperature    296(2)
_cell_volume                     2802(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0688
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25069
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    4.824
_exptl_absorpt_correction_T_max  0.5315
_exptl_absorpt_correction_T_min  0.3255
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'sligthly yellow'
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.299
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5514
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1237P)^2^+19.7641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2272
_reflns_number_gt                4035
_reflns_number_total             5514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500999k_si_004.cif
_cod_data_source_block           iridio
_cod_depositor_comments
'Adding full bibliography for 4340366--4340368.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4340366