Tautomerism in Schiff bases derived from 3-hydroxysalicylaldehyde. Combined X-ray diffraction, solution and solid state NMR study
Pizzala, Helene; Carles, Micheline; Stone, William E. E.; Thevand, Andre; Journal of the Chemical Society, Perkin Transactions 2  (2000) 935–; doi:10.1039/b000756k

data_7213266
_publ_section_title
;
 Tautomerism in Schiff bases derived from 3-hydroxysalicylaldehyde.
 Combined X-ray diffraction, solution and solid state NMR study
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              935
_journal_paper_doi               10.1039/b000756k
_journal_year                    2000
_chemical_compound_source        'Local laboratory'
_chemical_formula_sum            'C8 H9 N O2'
_chemical_formula_weight         151.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                80.660(10)
_cell_angle_beta                 88.460(10)
_cell_angle_gamma                87.170(10)
_cell_formula_units_Z            4
_cell_length_a                   6.8550(10)
_cell_length_b                   7.5510(10)
_cell_length_c                   14.6220(10)
_cell_measurement_reflns_used    6788
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     745.78(16)
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maxus(Mackay et al., 1999)'
_computing_structure_refinement  'maxus(Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       phi-scan
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2795
_diffrn_reflns_theta_max         26.37
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.24
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.976
_refine_ls_goodness_of_fit_gt    1.023
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2166
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     ' w = 1 / ( s^2^(Fo^2^) + 0.03000 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.063
_refine_ls_wR_factor_gt          0.063
_refine_ls_wR_factor_ref         0.063
_reflns_d_resolution_high        0.63
_reflns_d_resolution_low         1.90
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                2166
_reflns_number_total             2795
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            b000756ksup1.cif
_cod_data_source_block           crystal_compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        746.0(10)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C16 H18 N2 O4 '
_cod_database_code               7213266