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_2105676
_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'
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
' Sears, V. F.; Neutron News; 1992; 3; 26-37.'
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_cell_angle_beta                 110.42(5)
_cell_angle_gamma                90.00
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_cell_length_b                   5.483(2)
_cell_length_c                   19.478(13)
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_cell_measurement_temperature    20.0(10)
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_cell_measurement_theta_min      8.1
_cell_volume                     803.4(10)
_diffrn_ambient_temperature      20.0(10)
_diffrn_measurement_device       'Huber 512'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  Berylium
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
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_diffrn_reflns_limit_k_min       -1
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_diffrn_reflns_limit_l_min       -6
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
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_exptl_absorpt_correction_T_min  .555
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_exptl_crystal_density_meas      ?
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_refine_diff_density_min         -.040
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_obs          .0516
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^]
_refine_ls_weighting_scheme      calc
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