Two concomitant polymorphs of <i>N</i>,<i>N</i>'-bis[4-(diethylamino)phenyl]terephthaldiamide
Kuś, Piotr; Borek, Jerzy; Jones, Peter G.; Acta Crystallographica Section C 66 (2010) o93–o96; doi:10.1107/S0108270110001952

data_2017510
_publ_section_title
;
 Two concomitant polymorphs of
 <i>N</i>,<i>N</i>'-bis[4-(diethylamino)phenyl]terephthaldiamide
;
_journal_coeditor_code           GD3326
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o93
_journal_page_last               o96
_journal_paper_doi               10.1107/S0108270110001952
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C28 H34 N4 O2'
_chemical_formula_moiety         'C28 H34 N4 O2'
_chemical_formula_sum            'C28 H34 N4 O2'
_chemical_formula_weight         458.59
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-bis[4-(diethylamino)phenyl]terephthaldiamide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 114.667(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5899(6)
_cell_length_b                   16.7899(8)
_cell_length_c                   13.4785(8)
_cell_measurement_reflns_used    11451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.8267
_cell_measurement_theta_min      3.6015
_cell_volume                     2383.5(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3648
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Nova O'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12374
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         71.25
_diffrn_reflns_theta_min         4.96
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0495P)^2^+10.0008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                2167
_reflns_number_total             2182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3326.cif
_cod_data_source_block           Im
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2017510
_cod_database_fobs_code          2017510