Quinoline <i>N</i>-oxide dihydrate from powder data
Ivashevskaja, Svetlana N.; Aleshina, Lyudmila A.; Andreev, Vladimir P.; Nizhnik, Yakov P.; Chernyshev, Vladimir V.; Acta Crystallographica Section E 58 (2002) o920–o922; doi:10.1107/S1600536802012564

data_2201701
_publ_section_title
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 Quinoline <i>N</i>-oxide dihydrate from powder data
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o920
_journal_page_last               o922
_journal_paper_doi               10.1107/S1600536802012564
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C9 H7 N O, 2H2 O1'
_chemical_formula_moiety         'C9 H7 N O, 2H2 O1'
_chemical_formula_sum            'C9 H11 N O3'
_chemical_formula_weight         181.19
_chemical_melting_point          51.0(10)
_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'
_audit_creation_method
;
dihydrate quinoline N-oxide
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.25(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.484(3)
_cell_length_b                   16.235(5)
_cell_length_c                   6.907(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      5.4
_cell_volume                     936.8(5)
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'PCMODEL (Version 7.0) [Reference?]'
_computing_publication_material  'MRIA and PARST (Nardelli, 1983)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'MRIA (Zlokazov & Chernyshev, 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'X-ray powder diffractometer DRON-4.07'
_diffrn_radiation_monochromator  'pyrolitic graphite crystal'
_diffrn_radiation_source         'BSV-28, line-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -4
_exptl_absorpt_coefficient_mu    0.81
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.346
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    1
_refine_ls_number_parameters     126
_refine_ls_shift/su_max          .02
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ya6107.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201701