A simple compound with an unexpectedly complex structure: 4-pyridone 6/5-hydrate
Jones, Peter G.; Acta Crystallographica Section C 57 (2001) 880–882; doi:10.1107/S0108270101008228

data_2012068
_publ_section_title
;
 A simple compound with an unexpectedly complex structure: 4-pyridone
 6/5-hydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              880
_journal_page_last               882
_journal_paper_doi               10.1107/S0108270101008228
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C5 H5 N O, 1.2H2 O'
_chemical_formula_sum            'C5 H7.4 N O2.2'
_chemical_formula_weight         116.72
_chemical_name_systematic
;
  4-pyridone 6/5 hydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.283(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   8.6689(8)
_cell_length_b                   17.6441(16)
_cell_length_c                   9.6101(8)
_cell_measurement_reflns_used    5938
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.3
_cell_volume                     1467.5(2)
_computing_cell_refinement       'Bruker SAINT (1998)'
_computing_data_collection       'Bruker SMART (1998)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP (1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w- & \f-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0351
_diffrn_reflns_av_sigmaI/netI    .0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18869
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    .104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular tablet'
_exptl_crystal_F_000             620
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .12
_refine_diff_density_max         .322
_refine_diff_density_min         -.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      .948
_refine_ls_R_factor_all          .0514
_refine_ls_R_factor_gt           .0344
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0899
_reflns_number_gt                3403
_reflns_number_total             4431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm1453.cif
_cod_data_source_block           I
_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'
_cod_database_code               2012068
_cod_database_fobs_code          2012068