<i>N</i>,<i>N</i>'-Bis(2-ammonioethyl)propane-1,3-diaminium tris(perchlorate) chloride
Szcześniak, Hanna B.; Patroniak, Violetta; Radecka-Paryzek, Wanda; Kubicki, Maciej; Acta Crystallographica Section C 65 (2009) o371–o373; doi:10.1107/S010827010902410X

data_2017211
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-ammonioethyl)propane-1,3-diaminium
 tris(perchlorate) chloride
;
_journal_coeditor_code           DN3118
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o371
_journal_page_last               o373
_journal_paper_doi               10.1107/S010827010902410X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H24 N4 4+ , 3Cl O4 -, Cl -'
_chemical_formula_moiety         'C7 H24 N4 4+ , 3Cl O4 - , Cl -'
_chemical_formula_sum            'C7 H24 Cl4 N4 O12'
_chemical_formula_weight         498.10
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(2-ammonioethyl)propane-1,3-diaminium tris(perchlorate)
chloride
;
_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           SHELXL97
_cell_angle_alpha                77.358(11)
_cell_angle_beta                 78.991(10)
_cell_angle_gamma                73.488(11)
_cell_formula_units_Z            2
_cell_length_a                   7.9755(9)
_cell_length_b                   11.2619(15)
_cell_length_c                   11.4848(16)
_cell_measurement_reflns_used    2192
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     955.9(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens, 1989) and Mercury
(Macrae <i>et al.</i>,  2008)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.1245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9313
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis CCD; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0446
_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^)+(0.01P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                2461
_reflns_number_total             4148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3118.cif
_cod_data_source_block           I
_cod_database_code               2017211
_cod_database_fobs_code          2017211