Essential Role of the Ancillary Ligand in the Color Tuning of Iridium Tetrazolate Complexes
Stefano Stagni; Silvia Colella; Antonio Palazzi; Giovanni Valenti; Stefano Zacchini; Francesco Paolucci; Massimo Marcaccio; Rodrigo Q. Albuquerque; Luisa De Cola; Inorganic Chemistry 47 (2008) 10509–10521; doi:10.1021/ic801157k

data_4306320
_publ_contact_author_address
;Dipartimento di Chimica Fisica e Inorganica
Viale Risorgimento 4
40136 
Bologna
Italy
;
_publ_contact_author_email       stefano.stagni@unibo.it
_publ_contact_author_fax         '+39 0512093690'
_publ_contact_author_name        'Stefano Stagni'
_publ_contact_author_phone       '+39 0516446496'
_publ_section_title
;
Essential Role of the Ancillary Ligand in the Color Tuning of Iridium
Tetrazolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10509
_journal_page_last               10521
_journal_paper_doi               10.1021/ic801157k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C28 H19 Br Ir N7'
_chemical_formula_weight         725.61
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.631(3)
_cell_length_b                   9.1592(18)
_cell_length_c                   18.092(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2502.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23545
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    6.963
_exptl_absorpt_correction_T_max  0.4423
_exptl_absorpt_correction_T_min  0.3096
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.710
_refine_diff_density_min         -2.210
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0673
_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^)+(0.0916P)^2^+94.7325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                3882
_reflns_number_total             4425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801157k_si_002_4.cif
_cod_data_source_block           IrBrPyTz
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2503.0(9)
_cod_database_code               4306320