Supramolecular Architectures, Photophysics, and Electroluminescence of 1,3,4-Oxadiazole-Based Iridium(III) Complexes: From μ-Dichloro Bridged Dimer to Mononuclear Complexes
Chen, Lianqing; Yang, Chuluo; Li, Ming; Qin, Jingui; Gao, Jia; You, Han; Ma, Dongge; Crystal Growth & Design 7 (2007) 39–; doi:10.1021/cg060323s

data_4503903
_publ_section_title
;
 Supramolecular Architectures, Photophysics, and Electroluminescence of
 1,3,4-Oxadiazole-Based Iridium(III) Complexes:&#x00A0; From \m-Dichloro
 Bridged Dimer to Mononuclear Complexes
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              39
_journal_paper_doi               10.1021/cg060323s
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C36 H36 Ir N4 O4 P S2'
_chemical_formula_weight         875.98
_chemical_name_systematic
;
Bis(2,5-di-p-tolyl-1,3,4-oxadiazolyl-C2,N)iridium(O,O'-diethyldithiophosphate)
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.35(3)
_cell_angle_beta                 75.84(3)
_cell_angle_gamma                89.60(3)
_cell_formula_units_Z            2
_cell_length_a                   11.943(2)
_cell_length_b                   11.978(2)
_cell_length_c                   13.793(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1795.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8129
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    3.923
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6504
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.625
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                7082
_reflns_number_total             8129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060323ssi20060601_020341.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
;
 Replacing the "&#x00A1;&#x00AF;" substring with the "'" symbol in the
 _chemical_name_systematic data items value.

 Antanas Vaitkus,
 2017-03-29
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_cod_original_cell_volume        1795.6(6)
_cod_database_code               4503903