2,4-Dichloro-1-iodo-6-nitrobenzene
Li, Xueshu; Parkin, Sean; Lehmler, Hans-Joachim; Acta Crystallographica Section E 70 (2014) o607–; doi:10.1107/S1600536814008733

data_2239502
_publ_section_title
;
 2,4-Dichloro-1-iodo-6-nitrobenzene
;
_journal_coeditor_code           LH5698
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o607
_journal_paper_doi               10.1107/S1600536814008733
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C6 H2 Cl2 I N O2'
_chemical_formula_moiety         'C6 H2 Cl2 I N O2'
_chemical_formula_sum            'C6 H2 Cl2 I N O2'
_chemical_formula_weight         317.89
_chemical_name_systematic
;
2,4-Dichloro-1-iodo-6-nitrobenzene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7760(5)
_cell_length_b                   6.8989(4)
_cell_length_c                   14.3518(8)
_cell_measurement_reflns_used    6956
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.74
_cell_measurement_theta_min      5.91
_cell_volume                     868.93(9)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2006)'
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_computing_molecular_graphics
'<i>XP in SHELXTL</i> (Sheldrick, 2008<i>a</i>)'
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'<i>SHELXTL</i> (Sheldrick, 2008<i>a</i>) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  '<i>SHELXL2013</i> (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9625
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.993
_diffrn_reflns_theta_min         5.910
_exptl_absorpt_coefficient_mu    34.296
_exptl_absorpt_correction_T_max  0.216
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2008<i>b</i>)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.430
_exptl_crystal_description       'rounded block'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.682
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL2013</i> (Sheldrick, 2008a)'
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0668P)^2^+0.2013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                827
_reflns_number_total             862
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5698sup1.cif
_cod_data_source_block           I
_cod_database_code               2239502
_cod_database_fobs_code          2239502
_shelx_estimated_absorpt_t_min   0.095
_shelx_estimated_absorpt_t_max   0.341
_shelx_hkl_checksum              24443
_shelx_res_checksum              46423
_shelxl_version_number           .2013