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_4503904
_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            'C37 H36 Ir N5 O2 S2'
_chemical_formula_weight         847.03
_chemical_name_systematic
;
Bis(2,5-di-p-tolyl-1,3,4-oxadiazolyl-C2,N)iridium(N,N'-diethyldithiocarbamate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                96.262(2)
_cell_angle_beta                 99.371(2)
_cell_angle_gamma                102.316(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2095(18)
_cell_length_b                   16.274(2)
_cell_length_c                   19.153(3)
_cell_measurement_reflns_used    5199
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.18
_cell_volume                     3924.5(9)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27902
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    3.546
_exptl_absorpt_correction_T_max  0.8712
_exptl_absorpt_correction_T_min  0.4159
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.184
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         13664
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+137.1310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                10908
_reflns_number_total             13664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060323ssi20060601_020341.cif
_cod_data_source_block           Complex_4
_cod_depositor_comments
;
 Replacing the "&#x00A1;&#x00AF;" substring with the "'" symbol in the
 _chemical_name_systematic data items value.

 Antanas Vaitkus,
 2017-03-29

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3924.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503904