A Novel Cyclometalated Dimeric Iridium Complex, [(dfpbo)2Ir]2[dfpbo = 2-(3,5-Difluorophenyl)benzoxazolato-N,C2'], Containing an Unsupported IrII-IrII Bond
Hsiu-Pen Lee; Yi-Fen Hsu; Tsun-Ren Chen; Jhy-Der Chen; Kelvin H.-C. Chen; Ju-Chun Wang; Inorganic Chemistry 48 (2009) 1263–1265; doi:10.1021/ic8019952

data_4301481
_publ_contact_author_address
; Department of Applied Chemistry and Life Science, 
National Pingtung University of Education
;
_publ_contact_author_email       trchen@mail.npue.edu.tw
_publ_contact_author_fax         '886 8 733 3632'
_publ_contact_author_name        'Dr. Tsun-Ren Chen'
_publ_contact_author_phone       '886 8 733 3632'
_publ_section_title
;
A Novel Cyclometalated Dimeric Iridium Complex, [(dfpbo)2Ir]2[dfpbo =
2-(3,5-Difluorophenyl)benzoxazolato-N,C2'], Containing an Unsupported
IrII-IrII Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1263
_journal_page_last               1265
_journal_paper_doi               10.1021/ic8019952
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C56 H33 F8 Ir2 N4 O6'
_chemical_formula_weight         1394.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.254(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5166(15)
_cell_length_b                   23.103(2)
_cell_length_c                   15.3309(13)
_cell_measurement_reflns_used    6970
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.18
_cell_volume                     5616.2(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      297(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31566
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.811
_exptl_absorpt_correction_T_max  0.6713
_exptl_absorpt_correction_T_min  0.1384
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.472
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         11048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                6955
_reflns_number_total             11048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8019952_si_002_1.cif
_cod_data_source_block           (dfpbo)(R)Ir(u-OR)Ir(dfpbo)2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301481