Dimorphic forms of 3,6-dinitrodurene in a single space group
Galicia Aguilar, José Alberto; Bernès, Sylvain; Acta Crystallographica Section C 65 (2009) o176–o178; doi:10.1107/S0108270109008439

data_2017069
_publ_section_title
;
 Dimorphic forms of 3,6-dinitrodurene in a single space group
;
_journal_coeditor_code           SQ3188
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o176
_journal_page_last               o178
_journal_paper_doi               10.1107/S0108270109008439
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H12 N2 O4'
_chemical_formula_moiety         'C10 H12 N2 O4'
_chemical_formula_sum            'C10 H12 N2 O4'
_chemical_formula_weight         224.22
_chemical_melting_point          485.9
_chemical_name_common            3,6-Dinitrodurene
_chemical_name_systematic
;
1,2,4,5-tetramethyl-3,6-dinitrobenzene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.131(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1088(11)
_cell_length_b                   8.9454(5)
_cell_length_c                   15.9300(13)
_cell_measurement_pressure       101(2)
_cell_measurement_reflns_used    3138
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      2.62
_cell_volume                     2119.4(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'SHELXL97 (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,  2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford-Diffraction Xcalibur'
_diffrn_measurement_method       '\w and \f'
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7776
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flattened box'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0472
_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^)+(0.065P)^2^+0.6452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                1551
_reflns_number_total             2155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3188.cif
_cod_data_source_block           polymorph_I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017069