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_2011938
_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         'C5 H5 N O , C5 H6 O4'
_chemical_formula_structural     'C5 H5 N O , C5 H6 O4'
_chemical_formula_sum            'C10 H11 N O5'
_chemical_formula_weight         225.20
_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_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 100.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.889(3)
_cell_length_b                   16.839(10)
_cell_length_c                   8.288(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      10.8
_cell_volume                     1082.6(8)
_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'
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_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'
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_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .048
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_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        <0.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .112
_exptl_absorpt_correction_type   none
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_exptl_crystal_density_meas      ?
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_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         .096
_refine_ls_wR_factor_ref         .088
_reflns_number_gt                1848
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_reflns_threshold_expression     I>0.1\s(I)
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_cod_data_source_block           III
_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_cell_volume        1082.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011938
_cod_database_fobs_code          2011938