Halogen, hydrogen and electrostatic interactions in 2-amino-5-chloro-1,3-benzoxazol-3-ium nitrate and 2-amino-5-chloro-1,3-benzoxazol-3-ium perchlorate
Kruszynski, Rafal; Trzesowska-Kruszynska, Agata; Acta Crystallographica Section C 66 (2010) o449–o454; doi:10.1107/S0108270110029008

data_2017823
_publ_section_title
;
 Halogen, hydrogen and electrostatic interactions in
 2-amino-5-chloro-1,3-benzoxazol-3-ium nitrate and
 2-amino-5-chloro-1,3-benzoxazol-3-ium perchlorate
;
_journal_coeditor_code           GD3352
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o449
_journal_page_last               o454
_journal_paper_doi               10.1107/S0108270110029008
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H6 Cl N2 O + , N O3 -'
_chemical_formula_moiety         'C7 H6 Cl N2 O + , N O3 -'
_chemical_formula_sum            'C7 H6 Cl N3 O4'
_chemical_formula_weight         231.60
_chemical_name_systematic
;
2-amino-5-chloro-1,3-benzoxazol-3-ium nitrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.138(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8900(9)
_cell_length_b                   20.3139(18)
_cell_length_c                   7.2562(10)
_cell_measurement_reflns_used    5086
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     933.9(2)
_computing_cell_refinement       'CrysAlis RED (UNIL IC & Kuma 2000)'
_computing_data_collection       'CrysAlis CCD (UNIL IC & Kuma 2000)'
_computing_data_reduction        'CrysAlis RED (UNIL IC & Kuma 2000)'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 2008) and ORTEP-3 for Windows (Version
1.062;
Farrugia 1997)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_detector_area_resol_mean 1048576
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM4 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12495
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  33.33
_diffrn_standards_number         16
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      1.65
_exptl_crystal_density_method    'Berman density torsion balance'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.4685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                1593
_reflns_number_total             1642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3352.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017823
_cod_database_fobs_code          2017823