Tetraaryl biphenyl diamine hole transport materials: a structural study utilizing both single crystal and high resolution powder diffraction
Kennedy, Alan R.; Smith, W. Ewen; Tackley, Daniel R.; David, William I. F.; Shankland, Kenneth; Brown, Bev; Teat, Simon J.; Journal of Materials Chemistry 12 (2002) 168–; doi:10.1039/b107278c

data_7204989
_publ_section_title
;
 Tetraaryl biphenyl diamine hole transport materials: a structural study
 utilizing both single crystal and high resolution powder diffraction
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              168
_journal_paper_doi               10.1039/b107278c
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C38 H32 N2'
_chemical_formula_weight         516.66
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.068(2)
_cell_length_b                   14.472(2)
_cell_length_c                   17.820(3)
_cell_measurement_reflns_used    8700
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      3.17
_cell_volume                     2854.3(8)
_computing_cell_refinement       'local program'
_computing_data_collection       'SMART  (Siemens, 1995)'
_computing_data_reduction        'SAINT  (Siemens, 1995)'
_computing_molecular_graphics    'ORTEP II'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Brucker SMART CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Station 9.8, Daresbury SRS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6892
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12992
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        '26.7 see comment above'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS - see comment below'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.019(2)
_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   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+1.5469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                3405
_reflns_number_total             4344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107278c.txt
_cod_data_source_block           str63
_cod_original_cell_volume        2854.4(9)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7204989