<i>N</i>,<i>N</i>-Bis(2-hydroxybenzyl)-<i>N</i>-(2-pyridylmethyl)amine, H~2~BBPA
Vencato, I.; Neves, A.; Ceccato, A. S.; Horn, Jnr, A.; Acta Crystallographica Section C 52 (1996) 949–951; doi:10.1107/S0108270195014739

data_2004782
_publ_contact_author
;
    Dr Ivo Vencato
    Departamento F\'isica
    UFSC
    88040-900 Florian\'opolis
    SC
    Brazil
;
_publ_section_title
;
 <i>N</i>,<i>N</i>-Bis(2-hydroxybenzyl)-<i>N</i>-(2-pyridylmethyl)amine,
 H~2~BBPA
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              949
_journal_page_last               951
_journal_paper_doi               10.1107/S0108270195014739
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H20 N2 O2'
_chemical_formula_weight         320.39
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'MolEN (Fair, 1990)'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.01(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.494(1)
_cell_length_b                   6.263(1)
_cell_length_c                   12.479(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      10.51
_cell_volume                     838.60(18)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'CAD4-Express (Nonius, 1993)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PLATON  (Spek, 1990)'
_computing_structure_refinement  MolEN
_computing_structure_solution    'SIR92 (Burla et al., 1992) (direct methods)'
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1702
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        4.9
_diffrn_standards_interval_time  25
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_details 'Absolute structure: not determined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.99
_refine_ls_hydrogen_treatment
;
H-atoms displacement parameters not refined
;
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1093
_refine_ls_R_factor_all          0.129
_refine_ls_R_factor_obs          0.0730
_refine_ls_shift/esd_max         0.090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0740
_reflns_number_observed          1093
_reflns_number_total             1619
_reflns_observed_criterion       'F > 6.0\s(F)'
_cod_data_source_file            mu1207.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'Unit weights applied' was
changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        838.6(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004782