2-Amino-5-iodobenzohydroxamic acid: supramolecular aggregation through two-dimensional networks of N—H···O, O—H···N and C—H···O interactions
Nagarajan Vembu; Anthony Linden; Jean Lee; John G. Kelly; Kevin B. Nolan; Marc Devocelle; Acta Crystallographica Section E 62 (2006) o5083–o5085; doi:10.1107/S1600536806042383

data_2211150
_publ_section_title
;
 2-Amino-5-iodobenzohydroxamic acid: supramolecular aggregation through
 two-dimensional networks of N---H&#x00B7;&#x00B7;&#x00B7;O,
 O---H&#x00B7;&#x00B7;&#x00B7;N and C---H&#x00B7;&#x00B7;&#x00B7;O
 interactions
;
_journal_coeditor_code           OB2080
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5083
_journal_page_last               o5085
_journal_paper_doi               10.1107/S1600536806042383
_journal_volume                  62
_journal_year                    2006
_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_name_common            '5-iodoanthranilichydroxamic acid'
_chemical_name_systematic
;
2-amino-5-iodobenzohydroxamic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6614(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5332(4)
_cell_length_b                   4.8500(2)
_cell_length_c                   13.2820(4)
_cell_measurement_reflns_used    67557
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     843.39(5)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO--SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22968
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.756
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.181
_refine_ls_extinction_coef       0.0189(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0534P)^2^+0.3155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                2084
_reflns_number_total             2458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2080.cif
_cod_data_source_block           I
_cod_database_code               2211150
_cod_database_fobs_code          2211150