2-Amino-3,5-dichlorobenzohydroxamic acid: supramolecular aggregation through two-dimensional networks of O—H···N/O and N—H···O/Cl interactions
Nagarajan Vembu; Jean Lee; John G. Kelly; Kevin B. Nolan; Marc Devocelle; Acta Crystallographica Section E 62 (2006) o5086–o5088; doi:10.1107/S1600536806042395

data_2211151
_publ_section_title
;
 2-Amino-3,5-dichlorobenzohydroxamic acid: supramolecular aggregation
 through two-dimensional networks of O---H&#x00B7;&#x00B7;&#x00B7;N/O
 and N---H&#x00B7;&#x00B7;&#x00B7;O/Cl interactions
;
_journal_coeditor_code           OB2081
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5086
_journal_page_last               o5088
_journal_paper_doi               10.1107/S1600536806042395
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H6 Cl2 N2 O2'
_chemical_formula_moiety         'C7 H6 Cl2 N2 O2'
_chemical_formula_sum            'C7 H6 Cl2 N2 O2'
_chemical_formula_weight         221.04
_chemical_name_common            '3,5-Dichloroanthranilic hydroxamic acid'
_chemical_name_systematic
;
2-Amino-3,5-dichlorobenzohydroxamic acid
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.799(3)
_cell_length_b                   4.8292(10)
_cell_length_c                   13.206(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     854.3(3)
_computing_cell_refinement       P3/PC
_computing_data_collection       'P3/PC (Siemens, 1989)'
_computing_data_reduction        P3/PC
_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      193(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Rebuilt Syntex P2~1~/Siemens P3 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0202
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_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.04P)^2^+0.8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                1612
_reflns_number_total             2084
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2081.cif
_cod_data_source_block           I
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_cod_database_code               2211151
_cod_database_fobs_code          2211151