2,2',2'',2'''-[Pyridine-2,6-diylbis(methylenenitrilo)]tetraethanol
Cao, Shou-Ying; Zhou, Cheng-He; Acta Crystallographica Section E 67 (2011) o1003–; doi:10.1107/S1600536811010919

data_2229812
_publ_section_title
;
 2,2',2'',2'''-[Pyridine-2,6-diylbis(methylenenitrilo)]tetraethanol
;
_journal_coeditor_code           RK2270
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1003
_journal_paper_doi               10.1107/S1600536811010919
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H27 N3 O4'
_chemical_formula_moiety         'C15 H27 N3 O4'
_chemical_formula_sum            'C15 H27 N3 O4'
_chemical_formula_weight         313.40
_chemical_name_systematic
;
2,2',2'',2'''-[Pyridine-2,6-diylbis(methylenenitrilo)]tetraethanol
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.145(6)
_cell_length_b                   10.716(7)
_cell_length_c                   8.292(5)
_cell_measurement_reflns_used    2637
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.097
_cell_measurement_theta_min      2.457
_cell_volume                     812.6(9)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2000)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2000)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2000)'
_computing_molecular_graphics    '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f-- and \w--scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4239
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.165
_refine_ls_extinction_coef       0.105(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1511
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.1402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1441
_reflns_number_total             1511
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2270.cif
_cod_data_source_block           I
_cod_database_code               2229812
_cod_database_fobs_code          2229812