Organometallic Complexes as Hole-Transporting Materials in Organic Light-Emitting Diodes
Xiaofan Ren; Bert D. Alleyne; Peter I. Djurovich; Chihaya Adachi; Irina Tsyba; Robert Bau; Mark E. Thompson; Inorganic Chemistry 43 (2004) 1697–1707; doi:10.1021/ic035183f

data_4310671
_publ_section_title
;
 Organometallic Complexes as Hole-Transporting Materials in Organic
 Light-Emitting Diodes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1697
_journal_page_last               1707
_journal_paper_doi               10.1021/ic035183f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C27.5 H22 Cl Co N6'
_chemical_formula_weight         530.89
_chemical_melting_point          563
_chemical_name_common            fac-Co(ppz)3
_chemical_name_systematic
; 
 fac-tris-(1-phenylpyrazolato, N,C2)cobalt(III) [fac-Co(ppz)3] 
;
_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                 100.520(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6121(12)
_cell_length_b                   15.5600(12)
_cell_length_c                   22.9603(17)
_cell_measurement_reflns_used    5738
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.23
_cell_volume                     4781.3(7)
_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      85(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22384
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange/red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.074
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00000(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.864
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+10.1865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                5034
_reflns_number_total             7587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035183fsi20031013_082915.cif
_cod_data_source_block           lowtcopm
_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_formula_sum        'C27.50 H22 Cl Co N6'
_cod_database_code               4310671