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_4503901
_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_moiety         'C66 H56 Cl6 Ir2 N8 O12'
_chemical_formula_sum            'C66 H56 Cl6 Ir2 N8 O12'
_chemical_formula_weight         1750.29
_chemical_name_systematic
; 
Tetrakis[2,5-bis(4-methoxyphenyl)-1,3,4-oxadiazole-C~2~,N](u-dichloro)
diiridium (III) dichloromethane solvate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.423(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5352(10)
_cell_length_b                   23.390(2)
_cell_length_c                   25.239(2)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      20.42
_cell_measurement_theta_min      2.24
_cell_volume                     6736.2(10)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17436
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_T_max  0.8483
_exptl_absorpt_correction_T_min  0.3823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,Sheldric, 2001'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.843
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6526
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0589P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                4696
_reflns_number_total             6526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060323ssi20060601_020341.cif
_cod_data_source_block           dimer
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6736.4(10)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4503901