A second polymorphic form of <i>N</i>,<i>N</i>'-diphenyl-1,4-phenylenediamine
Boyer, Isabelle; Quillard, Sophie; Corraze, Benoit; Deniard, Philippe; Evain, Michel; Acta Crystallographica Section C 56 (2000) e159–e159; doi:10.1107/S0108270100003498

data_2010858
_publ_section_title
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 A second polymorphic form of
 <i>N</i>,<i>N</i>'-diphenyl-1,4-phenylenediamine
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e159
_journal_page_last               e159
_journal_paper_doi               10.1107/S0108270100003498
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C18 H16 N2'
_chemical_formula_moiety         'C18 H16 N2'
_chemical_formula_sum            'C18 H16 N2'
_chemical_formula_weight         260.3
_chemical_melting_point          426
_chemical_name_systematic        ' N,N'-diphenyl-1,4-phenylenediamine'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.56(3)
_cell_angle_beta                 94.60(3)
_cell_angle_gamma                112.38(3)
_cell_formula_units_Z            2
_cell_length_a                   7.911(2)
_cell_length_b                   8.984(2)
_cell_length_c                   11.133(3)
_cell_measurement_reflns_used    1631
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     675.0(4)
_computing_cell_refinement       'CELL (Stoe & Cie, 1996)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1996)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1996)'
_computing_publication_material  JANA98
_computing_structure_refinement  'JANA98 (Petricek & Dusek, 1998)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .057
_diffrn_reflns_av_sigmaI/netI    .0337
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7072
_diffrn_reflns_theta_max         23.95
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .08
_refine_diff_density_max         .12
_refine_diff_density_min         -.14
_refine_ls_extinction_coef       .90(10)
_refine_ls_extinction_method     'B-C type 1, Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1931
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I) + 0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .069
_reflns_number_gt                1450
_reflns_number_total             1931
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            qa0242.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '150K' was changed to '150' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '150K' was changed to '150' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2010858