4-Iodo-2-methyl-5-nitroaniline exhibits neither strong hydrogen bonding nor intermolecular I···nitro interactions
Garden, Simon J.; Glidewell, Christopher; Low, John N.; McWilliam, Susan A.; Pinto, Angelo C.; Skakle, Janet M. S.; Torres, Jose C.; Wardell, James L.; Acta Crystallographica Section C 57 (2001) 1212–1214; doi:10.1107/S0108270101013373

data_2012272
_publ_section_title
;
 4-Iodo-2-methyl-5-nitroaniline exhibits neither strong hydrogen
 bonding nor intermolecular I&#x00B7;&#x00B7;&#x00B7;nitro interactions
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1212
_journal_page_last               1214
_journal_paper_doi               10.1107/S0108270101013373
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 H7 I N2 O2'
_chemical_formula_moiety         'C7 H7 I N2 O2'
_chemical_formula_sum            'C7 H7 I N2 O2'
_chemical_formula_weight         278.05
_chemical_melting_point          378
_chemical_name_systematic
;
4-Iodo-2-methyl-5-nitroaniline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.8350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5264(7)
_cell_length_b                   4.2773(2)
_cell_length_c                   16.3725(8)
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.80
_cell_measurement_theta_min      1.70
_cell_volume                     891.06(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .915
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0212
_diffrn_reflns_av_sigmaI/netI    .0181
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7521
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.80
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    3.555
_exptl_absorpt_correction_T_max  .842
_exptl_absorpt_correction_T_min  .415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.647
_refine_diff_density_min         -.879
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          .0351
_refine_ls_R_factor_gt           .0304
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0411P)^2^+1.2042P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0863
_reflns_number_gt                2243
_reflns_number_total             2552
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1080.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012272
_cod_database_fobs_code          2012272