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_7205046
_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_moiety         'C38 H32 N2'
_chemical_formula_sum            'C38 H32 N2'
_chemical_formula_weight         516.66
_chemical_name_systematic
; 
N,N'-diphenyl-N,N'-bis(4,4'-methylphenyl)-[(1,1'-biphenyl)]-4,4'-diamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 117.825(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.9674(3)
_cell_length_b                   14.5059(2)
_cell_length_c                   10.9862(1)
_cell_measurement_temperature    295
_cell_volume                     2955.12(8)
_computing_cell_refinement       'DASH V1.0'
_computing_data_collection       'BM16 instrument software'
_computing_data_reduction        'BM16 instrument software'
_computing_structure_refinement  'DASH V1.0'
_computing_structure_solution    'DASH V1.0'
_diffrn_ambient_temperature      295
_diffrn_detector                 'multiple crystal analyser'
_diffrn_measurement_device_type  '2 circle diffractometer'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.80008
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF BM16'
_pd_char_colour                  white
_pd_instr_location
;
BM16 diffractometer, ESRF, Grenoble, France
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        22.000
_pd_meas_2theta_range_min        3.000
_pd_meas_number_of_points        3801
_pd_meas_scan_method             step
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        22.000
_pd_proc_2theta_range_min        3.000
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr
;? 
?
;
_pd_proc_ls_profile_function
;
Voigt with axial divergence correction
;
_pd_proc_ls_prof_R_factor        0.096
_pd_proc_ls_prof_wR_expected     0.037
_pd_proc_ls_prof_wR_factor       0.126
_pd_proc_wavelength              0.8008
_pd_spec_mounting                '1.0mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.26
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b107278c.txt
_cod_data_source_block           protran4-powder
_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_cell_volume        2955.0
_cod_database_code               7205046