2,6-Dichloro-4-nitrotoluene
Medjroubi, Mohamed Larbi; Boudjada, Ali; Hamdouni, Noudjoud; Jeannin, Olivier; Meinnel, Jean; IUCrData 2 (2017) x170672–; doi:10.1107/S2414314617006721

data_1546681
_publ_section_title
;
 2,6-Dichloro-4-nitrotoluene
;
_journal_coeditor_code           LH4019
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170672
_journal_paper_doi               10.1107/S2414314617006721
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C7 H5 Cl2 N1 O2'
_chemical_formula_moiety         'C7 H5 Cl2 N1 O2'
_chemical_formula_structural     'C7 H5 Cl2 N1 O2'
_chemical_formula_sum            'C7 H5 Cl2 N O2'
_chemical_formula_weight         206.02
_chemical_name_common
;
2,6-Dichloro-4-nitrotoluene
;
_chemical_name_systematic
;
1,3-Dichloro-2-methyl-5-nitrobenzene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8145(3)
_cell_length_b                   12.4829(10)
_cell_length_c                   17.4438(15)
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.85
_cell_volume                     830.60(12)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>,  1996) and Mercury (Macrae <i>et al.</i>,
 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2003 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4472
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         2.849
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.195
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 640 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.1882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                1756
_reflns_number_total             1879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4019sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C7 H5 Cl2 N1 O2'
_cod_database_code               1546681
_cod_database_fobs_code          1546681
_shelx_hkl_checksum              9425
_shelx_res_checksum              86018
_shelxl_version_number           2.013