The crystal structure of 2,3-dimethyl-1,4-dinitrobenzene – a Z′ = 4 structure, C8H8N2O4
Fanfan, Shen; Shaomin, Xue; Jianlong, Wang; Zeitschrift für Kristallographie - New Crystal Structures 234 (2018) 161–163; doi:10.1515/ncrs-2018-0247

data_8105575
_publ_section_title
;
 The crystal structure of 2,3-dimethyl-1,4-dinitrobenzene -- a Z&#x2032; =
 4 structure, C8H8N2O4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              161
_journal_page_last               163
_journal_paper_doi               10.1515/ncrs-2018-0247
_journal_volume                  234
_journal_year                    2018
_chemical_formula_moiety         'C8 H8 N2 O4'
_chemical_formula_sum            'C8 H8 N2 O4'
_chemical_formula_weight         196.16
_chemical_name_systematic
;
1,2-dimethyl-3,6-dinitrobenzene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.544(2)
_cell_angle_beta                 98.150(2)
_cell_angle_gamma                96.151(2)
_cell_formula_units_Z            8
_cell_length_a                   9.1093(5)
_cell_length_b                   13.2430(8)
_cell_length_c                   15.4334(10)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.89
_cell_volume                     1745.22(18)
_computing_cell_refinement       'Bruker SMART[7]'
_computing_data_collection       'Bruker SMART[7]'
_computing_data_reduction        'Bruker SAINT[8]'
_computing_molecular_graphics    'Bruker SHELXTL[9]'
_computing_publication_material  'Bruker SHELXTL[9]'
_computing_structure_refinement  'Bruker SHELXTL[9]'
_computing_structure_solution    'Bruker SHELXTL[9]'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector[6]'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14259
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         2.906
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS (Bruker, 2014) 
(Sheldrick, G. M. SADABS, version 2014/4. Bruker AXC Inc., Madison, WI, 2014)
;
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details ' '
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.4111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3792
_reflns_number_total             6195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0247_suppl.cif
_cod_data_source_block           exp_1115
_cod_database_code               8105575
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.981