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_2016986
_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          'C20 H24 N6 O8'
_chemical_formula_moiety         'C20 H24 N6 O8'
_chemical_formula_sum            'C20 H24 N6 O8'
_chemical_formula_weight         476.45
_chemical_melting_point          415
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-bis(2,4-dinitrophenyl)octane-1,8-diamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.9490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.67400(10)
_cell_length_b                   25.7389(8)
_cell_length_c                   8.9254(3)
_cell_measurement_reflns_used    9203
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      35.4
_cell_measurement_theta_min      2.4
_cell_volume                     1069.75(5)
_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      105.0(10)
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8443
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0408P)^2^+0.7683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1973
_reflns_number_total             2096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3288.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016986
_cod_database_fobs_code          2016986