<i>N</i>-{3-[(2-Ammonioethyl)amino]propyl}ethane-1,2-diaminium tris(trifluoromethanesulfonate): a salt of a folded triply protonated tetramine
Patroniak, Violetta; Radecka-Paryzek, Wanda; Kubicki, Maciej; Acta Crystallographica Section C 64 (2008) o511–o513; doi:10.1107/S0108270108023469

data_2016752
_publ_section_title
;
 <i>N</i>-{3-[(2-Ammonioethyl)amino]propyl}ethane-1,2-diaminium
 tris(trifluoromethanesulfonate): a salt of a folded triply protonated
 tetramine
;
_journal_coeditor_code           EM3016
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o511
_journal_page_last               o513
_journal_paper_doi               10.1107/S0108270108023469
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C7 H23 N4 3+, 3(C F3 O3 S -)'
_chemical_formula_moiety         'C7 H23 N4 3+, 3(C F3 O3 S -)'
_chemical_formula_sum            'C10 H23 F9 N4 O9 S3'
_chemical_formula_weight         610.50
_chemical_name_systematic
;
<i>N</i>-{3-[(2-Ammonioethyl)amino]propyl}ethane-1,2-diaminium
tris(trifluoromethanesulfonate)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.964(7)
_cell_angle_beta                 98.312(8)
_cell_angle_gamma                91.333(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1174(8)
_cell_length_b                   10.5925(7)
_cell_length_c                   12.2690(13)
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     1171.28(18)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \w
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9862
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0435P)^2^+0.2136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                4783
_reflns_number_total             5707
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3016.cif
_cod_data_source_block           I
_cod_database_code               2016752
_cod_database_fobs_code          2016752