Hydrogen-bonded complexes of 2-pyridone with centrosymmetric and non-centrosymmetric dicarboxylic acids
Kashino, Setsuo; Fukunaga, Takeo; Izutsu, Hironobu; Miyashita, Shiho; Acta Crystallographica Section C 57 (2001) 627–631; doi:10.1107/S0108270101002839

data_2011937
_publ_section_title
;
 Hydrogen-bonded complexes of 2-pyridone with centrosymmetric and
 non-centrosymmetric dicarboxylic acids
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              627
_journal_page_last               631
_journal_paper_doi               10.1107/S0108270101002839
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '2C5 H5 N O , C6 H8 O4'
_chemical_formula_structural     '2C5 H5 N O , C6 H8 O4'
_chemical_formula_sum            'C16 H18 N2 O6'
_chemical_formula_weight         334.33
_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'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 101.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.824(3)
_cell_length_b                   5.5720(17)
_cell_length_c                   15.556(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     835.0(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1990)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'TEXSAN for Windows'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .009
_diffrn_reflns_av_sigmaI/netI    .030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2802
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .20
_refine_diff_density_max         .26
_refine_diff_density_min         -.30
_refine_ls_extinction_coef       '1.6(4) \\times 10^-6^'
_refine_ls_extinction_method     'Zachariasen (1967)'
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_refine_ls_goodness_of_fit_ref   1.93
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .060
_refine_ls_R_factor_gt           .059
_refine_ls_shift/su_max          .010
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .106
_refine_ls_wR_factor_ref         .102
_reflns_number_gt                2187
_reflns_number_total             2429
_reflns_threshold_expression     I>0.1\s(I)
_cod_data_source_file            bk1582.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/n'
_cod_database_code               2011937
_cod_database_fobs_code          2011937