Pentane-1,5-diaminium dibromide
Arderne, Charmaine; Acta Crystallographica Section C 69 (2013) 526–528; doi:10.1107/S0108270113007762

data_2018955
_publ_section_title
;
 Pentane-1,5-diaminium dibromide
;
_journal_coeditor_code           FN3129
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              526
_journal_page_last               528
_journal_paper_doi               10.1107/S0108270113007762
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C5 H16 N2 2+ , 2Br -'
_chemical_formula_moiety         'C5 H16 N2 2+, 2(Br -)'
_chemical_formula_sum            'C5 H16 Br2 N2'
_chemical_formula_weight         264.02
_chemical_name_common            'Cadaverinium dibromide'
_chemical_name_systematic
;
Pentane-1,5-diaminium dibromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
;
Olex2 1.2
(compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.310(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   4.5971(3)
_cell_length_b                   15.4607(11)
_cell_length_c                   41.389(3)
_cell_measurement_reflns_used    8965
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.9604
_cell_measurement_theta_min      3.9246
_cell_volume                     2941.7(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.4190
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Xcalibur2'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            17961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.9.939
_exptl_absorpt_coefficient_mu    8.202
_exptl_absorpt_correction_T_max  0.5458
_exptl_absorpt_correction_T_min  0.2252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat plate'
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.605
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0187P)^2^], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                4223
_reflns_number_total             6280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3129.cif
_cod_data_source_block           I
_cod_database_code               2018955
_cod_database_fobs_code          2018955