Powder diffraction study of the hydrogen bonds in nitroxoline and its hydrochloride
Yatsenko, A. V.; Paseshnichenko, K. A.; Chernyshev, V. V.; Schenk, H.; Acta Crystallographica Section C 58 (2002) o19–o21; doi:10.1107/S0108270101018224

data_2012452
_publ_section_title
;
 Powder diffraction study of the hydrogen bonds in nitroxoline and its
 hydrochloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o19
_journal_page_last               o21
_journal_paper_doi               10.1107/S0108270101018224
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C9 H7 N2 O3 + , Cl -'
_chemical_formula_moiety         'C9 H7 N2 O3 + , Cl -'
_chemical_formula_sum            'C9 H7 Cl N2 O3'
_chemical_formula_weight         226.62
_chemical_name_systematic
;
 8-hydroxy-5-nitroquinolinium chloride
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.566(4)
_cell_length_b                   7.467(4)
_cell_length_c                   16.334(7)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.25
_cell_measurement_theta_min      5.40
_cell_volume                     921.9(8)
_computing_cell_refinement       'LSPAID (Visser, 1986)'
_computing_data_collection       'local program'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'MRIA (Zlokazov & Chernyshev, 1992)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type
;
DRON-3M diffractometer (Burevestnik, Russia)
;
_diffrn_radiation_monochromator  'Ni filtered'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_exptl_absorpt_coefficient_mu    3.61
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     112
_refine_ls_number_restraints     11
_refine_ls_shift/su_max          .048
_refine_ls_shift/su_mean         .012
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sk1513.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C9 H7 Cl1 N2 O3'
_cod_database_code               2012452