Putrescinium dichloride: a redetermination at 100 K
Pospieszna-Markiewicz, Izabela; Radecka-Paryzek, Wanda; Kubicki, Maciej; Acta Crystallographica Section E 63 (2007) o3650–o3650; doi:10.1107/S160053680703156X

data_2214759
_publ_section_title
;
 Putrescinium dichloride: a redetermination at 100 K
;
_journal_coeditor_code           IS2183
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3650
_journal_page_last               o3650
_journal_paper_doi               10.1107/S160053680703156X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H14 N2 2+ , 2Cl -'
_chemical_formula_moiety         'C4 H14 N2 2+ , 2Cl -'
_chemical_formula_sum            'C4 H14 Cl2 N2'
_chemical_formula_weight         161.07
_chemical_name_common            'Putrescinium dichloride'
_chemical_name_systematic
;
Butane-1,4-diyldiammonium dichloride
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.472(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.5625(9)
_cell_length_b                   8.3514(16)
_cell_length_c                   10.696(2)
_cell_measurement_reflns_used    1321
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     407.17(14)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM4 CCD four-circle'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0371
_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^)+(0.041P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                716
_reflns_number_total             970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2183.cif
_cod_data_source_block           I
_cod_original_cell_volume        407.16(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214759
_cod_database_fobs_code          2214759