3-[4-(3-Aminopropyl)piperazin-1-yl]propan-1-aminium chloride
Vaqueiro, Paz; Acta Crystallographica Section E 62 (2006) o2632–o2633; doi:10.1107/S1600536806020988

data_2209516
_publ_section_title
;
 3-[4-(3-Aminopropyl)piperazin-1-yl]propan-1-aminium chloride
;
_journal_coeditor_code           HB2078
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2632
_journal_page_last               o2633
_journal_paper_doi               10.1107/S1600536806020988
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H25 N4 +, Cl-'
_chemical_formula_moiety         'C10 H25 N4 +, Cl-'
_chemical_formula_sum            'C10 H25 Cl N4'
_chemical_formula_weight         236.79
_chemical_name_systematic
;
3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-aminium 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
_cell_angle_alpha                90
_cell_angle_beta                 96.693(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9035(9)
_cell_length_b                   15.9679(13)
_cell_length_c                   7.8750(6)
_cell_measurement_reflns_used    3967
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1361.74(19)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker-Nonius APEX-2 CCD area-detector diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18638
_diffrn_reflns_theta_full        29.460
_diffrn_reflns_theta_max         30.061
_diffrn_reflns_theta_min         1.881
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1055
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
W = [1-(\dF/6\sF)^2^]^2^/[0.491T~0~(x)+
0.340T~1~(x)+0.263T~n-1~(x)] where T~i~ are Chebychev polynomials and x =
F~calc~/F~max~ (Watkin, 1994; Prince, 1982)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0673
_refine_ls_wR_factor_gt          0.0331
_refine_ls_wR_factor_ref         0.0331
_reflns_number_gt                2257
_reflns_number_total             3967
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            hb2078.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209516
_cod_database_fobs_code          2209516