X-ray and neutron diffraction study of benzoylacetone in the temperature range 8–300 K: comparison with other <i>cis</i>-enol molecules
Herbstein, Frank H.; Iversen, Bo Brummerstedt; Kapon, Moshe; Larsen, Finn Krebs; Madsen, Georg Kent Hellerup; Reisner, George M.; Acta Crystallographica Section B 55 (1999) 767–787; doi:10.1107/S0108768199004279

data_2105675
_publ_section_title
;
 X-ray and neutron diffraction study of benzoylacetone in the temperature
 range 8--300 K: comparison with other <i>cis</i>-enol molecules
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              767
_journal_page_last               787
_journal_paper_doi               10.1107/S0108768199004279
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C10 H10 O2'
_chemical_formula_sum            'C10 H10 O2'
_chemical_formula_weight         162.188
_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
' Clementi, E.; Roetti, C. At. Data Nucl. Data Tables 1974 14 177-478 '
_cell_angle_alpha                90.00
_cell_angle_beta                 110.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.006(3)
_cell_length_b                   5.482(3)
_cell_length_c                   19.444(8)
_cell_measurement_reflns_used    91
_cell_measurement_temperature    20.0(10)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      13.6
_cell_volume                     799.5(6)
_diffrn_ambient_temperature      8.4(4)
_diffrn_measurement_device       'Huber 512'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     .5616
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10494
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .0557
_exptl_absorpt_correction_T_max  .973
_exptl_absorpt_correction_T_min  .972
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_description       spherical
_exptl_crystal_size_rad          .3
_refine_diff_density_max         .146
_refine_diff_density_min         -.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   .900
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2013
_refine_ls_R_factor_obs          .0256
_refine_ls_shift/esd_max         .06
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0231
_reflns_number_observed          2013
_reflns_number_total             2862
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sh0126.cif
_cod_data_source_block           xray

_cod_original_cell_volume        799.5(5)
_cod_original_sg_symbol_H-M      'P 21/C'
_cod_database_code               2105675
_cod_database_fobs_code          2105675