A second monoclinic polymorph of <i>N</i>-(2,4-dinitrophenyl)-2,4-dinitroaniline
Tokutome, Yui; Okuno, Tsunehisa; Acta Crystallographica Section E 69 (2013) o152–; doi:10.1107/S1600536812051288

data_2237300
_publ_section_title
;
 A second monoclinic polymorph of
 <i>N</i>-(2,4-dinitrophenyl)-2,4-dinitroaniline
;
_journal_coeditor_code           FF2093
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o152
_journal_paper_doi               10.1107/S1600536812051288
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H7 N5 O8'
_chemical_formula_moiety         'C12 H7 N5 O8'
_chemical_formula_sum            'C12 H7 N5 O8'
_chemical_formula_weight         349.22
_chemical_name_systematic
;
<i>N</i>-(2,4-Dinitrophenyl)-2,4-dinitroaniline
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.906(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.827(4)
_cell_length_b                   7.4997(18)
_cell_length_c                   15.486(4)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.74
_cell_volume                     1361.9(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Schneider, <i>et al.</i>, 2002)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10755
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.3959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2767
_reflns_number_total             3119
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ff2093.cif
_cod_data_source_block           I
_cod_original_cell_volume        1362.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237300
_cod_database_fobs_code          2237300