Non-merohedrally twinned crystals of <i>N</i>,<i>N</i>'-bis(3-methylphenyl)-<i>N</i>,<i>N</i>'-diphenyl-1,1'-biphenyl-4,4'-diamine: an excellent triphenylamine-based hole transporter
Zhang, Zhibin; Burkholder, Eric; Zubieta, Jon; Acta Crystallographica Section C 60 (2004) o452–o454; doi:10.1107/S0108270104010479

data_2013912
_publ_section_title
;Non-merohedrally twinned crystals of
 <i>N</i>,<i>N</i>'-bis(3-methylphenyl)-<i>N</i>,<i>N</i>'-diphenyl-1,1'-biphenyl-4,4'-diamine:
 an excellent triphenylamine-based hole transporter
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o452
_journal_page_last               o454
_journal_paper_doi               10.1107/S0108270104010479
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C38 H32 N2'
_chemical_formula_moiety         'C38 H32 N2'
_chemical_formula_sum            'C38 H32 N2'
_chemical_formula_weight         516.66
_chemical_melting_point          449
_chemical_name_systematic
;
N,N'-Bis(3-methylphenyl)-N,N'-diphenyl-1,1'-biphenyl-4,4'-diamine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.602(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.447(2)
_cell_length_b                   11.0153(16)
_cell_length_c                   17.803(3)
_cell_measurement_reflns_used    10068
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      1.41
_cell_volume                     2833.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPIII for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Plateform with APEX CCD detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1374
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10070
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0.007
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS in SAINT-Plus; Sheldrick, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         10070
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0466P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                4919
_reflns_number_total             10070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1182.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2013912
_cod_database_fobs_code          2013912