Highly luminescent bis-cyclometalated iridium(III) ethylenediamine complex: synthesis and correlation between the solid state polymorphism and the photophysical properties.
Talarico, Anna Maria; Aiello, Iolinda; Bellusci, Anna; Crispini, Alessandra; Ghedini, Mauro; Godbert, Nicolas; Pugliese, Teresa; Szerb, Elisabeta; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1709–1712; doi:10.1039/b925471b

data_7025153
_publ_section_title
;
 Highly luminescent bis-cyclometalated iridium(III) ethylenediamine
 complex: synthesis and correlation between the solid state polymorphism
 and the photophysical properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1709
_journal_page_last               1712
_journal_paper_doi               10.1039/b925471b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C24 H24 Ir N4, 2/3(C3 H6 O), Cl O4'
_chemical_formula_sum            'C26 H28 Cl Ir N4 O4.67'
_chemical_formula_weight         698.84
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.2691(6)
_cell_length_b                   21.2691(6)
_cell_length_c                   10.2551(5)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.93
_cell_volume                     4017.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8355
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    5.125
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.120
_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     165
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+1.1134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                2588
_reflns_number_total             3155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925471b.txt
_cod_data_source_block           (1a)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      ' P -3c1 '
_cod_database_code               7025153