2,5-Dimethyl-1,3-dinitrobenzene
Johnston, Dean H.; Crather, Heather M.; Acta Crystallographica Section E 67 (2011) o2276–o2277; doi:10.1107/S1600536811031424

data_2231776
_publ_section_title
;
 2,5-Dimethyl-1,3-dinitrobenzene
;
_journal_coeditor_code           ZL2394
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2276
_journal_page_last               o2277
_journal_paper_doi               10.1107/S1600536811031424
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H8 N2 O4'
_chemical_formula_moiety         'C8 H8 N2 O4'
_chemical_formula_sum            'C8 H8 N2 O4'
_chemical_formula_weight         196.16
_chemical_melting_point          398.40(10)
_chemical_name_common            2,6-dinitro-p-xylene
_chemical_name_systematic
;
2,5-Dimethyl-1,3-dinitrobenzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           'APEX2 v2011.4-1'
_cell_angle_alpha                90
_cell_angle_beta                 91.963(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.582(3)
_cell_length_b                   9.3868(17)
_cell_length_c                   7.3565(14)
_cell_measurement_reflns_used    2569
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      24.6966
_cell_measurement_theta_min      3.5161
_cell_volume                     868.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'GIS (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008) and
POV-Ray (Cason, 2004)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2868
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2009)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.153
_refine_ls_extinction_coef       0.019(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0667P)^2^+0.0091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                1307
_reflns_number_total             1540
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2394.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231776
_cod_database_fobs_code          2231776