4,6-Dinitro-<i>N</i>,<i>N</i>'-di-<i>n</i>-octylbenzene-1,3-diamine, 4,6-dinitro-<i>N</i>,<i>N</i>'-di-<i>n</i>-undecylbenzene-1,3-diamine and <i>N</i>,<i>N</i>'-bis(2,4-dinitrophenyl)octane-1,8-diamine
Teng, Gary; Walczak, Christopher P.; Squattrito, Philip J.; Mohanty, Dillip K.; Scharer, William; Giolando, Mark R.; Kirschbaum, Kristin; Acta Crystallographica Section C 65 (2009) o76–o80; doi:10.1107/S0108270109001619

data_2016984
_publ_section_title
;
 4,6-Dinitro-<i>N</i>,<i>N</i>'-di-<i>n</i>-octylbenzene-1,3-diamine,
 4,6-dinitro-<i>N</i>,<i>N</i>'-di-<i>n</i>-undecylbenzene-1,3-diamine
 and <i>N</i>,<i>N</i>'-bis(2,4-dinitrophenyl)octane-1,8-diamine
;
_journal_coeditor_code           SK3288
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o76
_journal_page_last               o80
_journal_paper_doi               10.1107/S0108270109001619
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H38 N4 O4'
_chemical_formula_moiety         'C22 H38 N4 O4'
_chemical_formula_sum            'C22 H38 N4 O4'
_chemical_formula_weight         422.56
_chemical_melting_point          355
_chemical_name_systematic
;
4,6-Dinitro-<i>N</i>,<i>N</i>'-di-<i>n</i>-octylbenzene-1,3-diamine
;
_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           SHELXL97
_cell_angle_alpha                83.7600(10)
_cell_angle_beta                 89.3560(10)
_cell_angle_gamma                86.4210(10)
_cell_formula_units_Z            2
_cell_length_a                   4.6679(2)
_cell_length_b                   15.5897(6)
_cell_length_c                   15.7690(6)
_cell_measurement_reflns_used    6388
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_cell_volume                     1138.49(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD area-detector'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20817
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.4024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                4846
_reflns_number_total             5647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3288.cif
_cod_data_source_block           I
_cod_database_code               2016984
_cod_database_fobs_code          2016984