Crystal structure of N,N,N',N'-tetraphenyl-1,4-benzenediamine, C~30~H~24~N~2~
H.-G. Zhang; W.-T. Yu; L. Wang; J.-X. Yang; Z. Liu; X.-T. Tao; M.-H. Jiang; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 101–102; doi:

data_8101717
_publ_section_title
;
Crystal structure of N,N,N',N'-tetraphenyl-1,4-benzenediamine, C~30~H~24~N~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              101
_journal_page_last               102
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C30 H24 N2'
_chemical_formula_sum            'C30 H24 N2'
_chemical_formula_weight         412.51
_chemical_name_systematic
; 
 N,N,N',N'-tetraphenyl-1,4-benzenediamine 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.367(14)
_cell_angle_beta                 99.843(16)
_cell_angle_gamma                96.037(18)
_cell_formula_units_Z            2
_cell_length_a                   8.4352(16)
_cell_length_b                   10.4102(11)
_cell_length_c                   13.802(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.98
_cell_volume                     1130.6(3)
_computing_cell_refinement       'Bruker XSCANS(Bruker,1996)'
_computing_data_collection       'Bruker XSCANS(Bruker,1996)'
_computing_data_reduction        'Bruker SHELXTL(Bruker.1997)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker.1997)'
_computing_structure_refinement  'Bruker SHELXTL(Bruker.1997)'
_computing_structure_solution    'SIR97 (Altomare,1999)'
_diffrn_ambient_temperature      293(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
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6498
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Bruker XSCANS(Bruker,1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.038(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   0.889
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0499P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                2197
_reflns_number_total             5402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1454.cff
_cod_data_source_block           TPD
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101717