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_4340368
_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            'C29 H24 B Cl2 F4 Ir N10'
_chemical_formula_weight         862.49
_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             07/15/2013
_audit_creation_method           SHELXL-97
_audit_update_record             06/05/2014
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3364(6)
_cell_length_b                   18.4780(9)
_cell_length_c                   14.2837(7)
_cell_measurement_temperature    296(2)
_cell_volume                     3202.3(3)
_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 0.998
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36424
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    4.398
_exptl_absorpt_correction_T_max  0.5583
_exptl_absorpt_correction_T_min  0.4733
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0282P)^2^+1.9559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                6584
_reflns_number_total             7333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500999k_si_003.cif
_cod_data_source_block           iridio
_cod_depositor_comments
'Adding full bibliography for 4340366--4340368.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4340368