Crystal structure of 4-chloro-2-iodoaniline
Quinn, Taylor R.; Tanski, Joseph M.; Acta Crystallographica Section E 70 (2014) o944–o945; doi:10.1107/S1600536814016869

data_2239842
_publ_section_title
;
 Crystal structure of 4-chloro-2-iodoaniline
;
_journal_coeditor_code           JJ2191
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o944
_journal_page_last               o945
_journal_paper_doi               10.1107/S1600536814016869
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C6 H5 Cl I N'
_chemical_formula_moiety         'C6 H5 Cl I N'
_chemical_formula_sum            'C6 H5 Cl I N'
_chemical_formula_weight         253.46
_chemical_name_common            4-Chloro-2-iodoaniline
_chemical_name_systematic
;
4-Chloro-2-iodoaniline
;
_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   mixed
_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                   4.1538(4)
_cell_length_b                   11.3685(11)
_cell_length_c                   15.8550(16)
_cell_measurement_reflns_used    5580
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      30.3073
_cell_measurement_theta_min      2.2044
_cell_volume                     748.71(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL2014 (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL2014 (Sheldrick, 2008), OLEX2 (Dolomanov <i>et al.</i>,
2009) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0657
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11850
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    4.541
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.027
_refine_ls_abs_structure_details
;
Flack x determined using 742 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0156P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                2007
_reflns_number_total             2281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2191sup1.cif
_cod_data_source_block           I
_cod_database_code               2239842
_cod_database_fobs_code          2239842