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_4306318
_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            'C29 H22 Cl2 Ir N7'
_chemical_formula_weight         731.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7337(7)
_cell_length_b                   11.8884(9)
_cell_length_c                   23.3608(17)
_cell_measurement_temperature    294(2)
_cell_volume                     2703.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23576
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    5.170
_exptl_absorpt_correction_T_max  0.5758
_exptl_absorpt_correction_T_min  0.4098
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0290P)^2^+0.8012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                5496
_reflns_number_total             6391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801157k_si_002_2.cif
_cod_data_source_block           IrPyTz
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4306318