<i>N</i>-(2-Hydroxyphenyl)salicylaldimine
Elerman, Y.; Elmali, A.; Atakol, O.; Svoboda, I.; Acta Crystallographica Section C 51 (1995) 2344–2346; doi:10.1107/S010827019500388X

data_2004157
_publ_section_title
;
 <i>N</i>-(2-Hydroxyphenyl)salicylaldimine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2344
_journal_page_last               2346
_journal_paper_doi               10.1107/S010827019500388X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H11 N1 O2'
_chemical_formula_sum            'C13 H11 N O2'
_chemical_formula_weight         213.24
_chemical_name_systematic
;
N-(2-hydroxyphenyl)salicylaldimin
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   38.480(10)
_cell_length_b                   9.046(2)
_cell_length_c                   12.344(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      17.23
_cell_measurement_theta_min      4.25
_cell_volume                     4128.7(16)
_computing_cell_refinement
;
Enraf-Nonius Structure Determination Package
;
_computing_data_collection
;
Enraf-Nonius Structure Determination Package (Frenz, 1985)
;
_computing_data_reduction
;
Enraf-Nonius Structure Determination Package
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5732
_diffrn_reflns_theta_max         23
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        18.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   'empirical (SDP; Frenz, 1985)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment
;
H atoms were located geometrically (except O---H) which were not refined
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         1771
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0900
_refine_ls_shift/esd_max         '0.276 [U~22~ for O(1A)]'
_refine_ls_shift/esd_mean        0.052
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0900
_reflns_number_observed          1771
_reflns_number_total             2497
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            li1119.cif
_cod_data_source_block           LI1119
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4129(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C13 H11 N1 O2'
_cod_database_code               2004157