Une Serie de <i>N</i>-(2,3-Dihydroxybenzilidene)amines: Manifestation d'Equilibres Tautomères
Mansilla-Koblavi, F.; Tenon, J. A.; Toure, S.; Ebby, N.; Lapasset, J.; Carles, M.; Acta Crystallographica Section C 51 (1995) 1595–1602; doi:10.1107/S0108270194002945

data_2003834
_publ_section_title
;
 Une Serie de <i>N</i>-(2,3-Dihydroxybenzilidene)amines: Manifestation
 d'Equilibres Tautom\`eres
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1595
_journal_page_last               1602
_journal_paper_doi               10.1107/S0108270194002945
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_sum            'C13 H11 N O2'
_chemical_formula_weight         213.3
_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           'SHELXS86 (Sheldrick, 1985)'
_cell_angle_alpha                90
_cell_angle_beta                 101.10(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.021(3)
_cell_length_b                   5.991(2)
_cell_length_c                   18.094(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      8.2
_cell_volume                     1066.0(6)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1053
_diffrn_reflns_theta_max         16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         '3 (\=6\=10, 404, 0\=37)'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       prisme
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.83
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     146
_refine_ls_number_reflns         613
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0027F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          613
_reflns_number_total             834
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            pa1059.cif
_cod_data_source_block           pa1059a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0027F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0027F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1066.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H11 N1 O2'
_cod_database_code               2003834