Tautomérie de la 4-(hydroxyphénylméthylène) isochroman-1,3 dione à l'état solide
Kakou-Yao, R.; Saba, A.; Ebby, N.; Pierrot, M.; Aycard, J. P.; Acta Crystallographica Section C 55 (1999) 1591–1593; doi:10.1107/S0108270199006782

data_2008916
_publ_section_title
;
 Tautom\'erie de la 4-(hydroxyph\'enylm\'ethyl\`ene) isochroman-1,3
 dione \`a l'\'etat solide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1591
_journal_page_last               1593
_journal_paper_doi               10.1107/S0108270199006782
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C16 H10 O4'
_chemical_formula_weight         266.25
_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           'Waasmaier & Kirfel (1995)'
_cell_angle_alpha                90.000
_cell_angle_beta                 105.3580(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.1700(10)
_cell_length_b                   12.8970(10)
_cell_length_c                   9.8010(10)
_cell_measurement_reflns_used    8495
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      1
_cell_volume                     1239.6(2)
_computing_cell_refinement       'Kappa CCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'MAXUS (Mackay, 1998)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MAXUS
_computing_structure_refinement  MAXUS
_computing_structure_solution    MAXUS
_diffrn_measurement_device       'Kappa CCD'
_diffrn_measurement_method       \f-scan
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8495
_diffrn_reflns_theta_max         25.61
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1865
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                1865
_reflns_number_total             2451
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gs1041.cif
_cod_data_source_block           block
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 20 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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        1239.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008916