[4-(2-Aminoethyl)-1,4,7,10-tetraazadecane]lithium chloride: a bilayered structure displaying the rare TRENEN ligand
Susanne Olsson; Anders Lennartson; Mikael Håkansson; Acta Crystallographica Section E 62 (2006) m3518–m3520; doi:10.1107/S1600536806047593

data_2211543
_publ_section_title
;
 [4-(2-Aminoethyl)-1,4,7,10-tetraazadecane]lithium chloride: a
 bilayered structure displaying the rare TRENEN ligand
;
_journal_coeditor_code           NG2150
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3518
_journal_page_last               m3520
_journal_paper_doi               10.1107/S1600536806047593
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Li (C8 H23 N5)] Cl'
_chemical_formula_moiety         'C8 H23 Li N5 +, Cl -'
_chemical_formula_sum            'C8 H23 Cl Li N5'
_chemical_formula_weight         231.70
_chemical_name_systematic
;
[4-(2-Aminoethyl)-1,4,7,10-tetraazadecane]lithium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.079(9)
_cell_length_b                   7.914(5)
_cell_length_c                   13.559(10)
_cell_measurement_reflns_used    8324
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.98
_cell_volume                     1292.2(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      303(2)
_diffrn_detector_area_resol_mean 105
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc image-plate system'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8324
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+0.8724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                2170
_reflns_number_total             2386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2150.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C8 H23 Cl Li N5'
_cod_database_code               2211543
_cod_database_fobs_code          2211543