The pseudosymmetric structure of bis(pentane-1,5-diaminium) iodide tris(triiodide)
van Megen, Martin; Reiss, Guido J.; Acta Crystallographica Section E 68 (2012) o1331–o1332; doi:10.1107/S1600536812014420

data_2234514
_publ_section_title
;
 The pseudosymmetric structure of bis(pentane-1,5-diaminium) iodide
 tris(triiodide)
;
_journal_coeditor_code           BR2194
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1331
_journal_page_last               o1332
_journal_paper_doi               10.1107/S1600536812014420
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C5 H16 N2 2+, 3I3 -, I -'
_chemical_formula_moiety         '2(C5 H16 N2 2+), 3(I3 -), I -'
_chemical_formula_sum            'C10 H32 I10 N4'
_chemical_formula_weight         1477.40
_chemical_name_systematic
;
bis(pentane-1,5-diaminium) iodide tris(triiodide)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5311(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.24742(18)
_cell_length_b                   24.4932(3)
_cell_length_c                   11.49947(16)
_cell_measurement_reflns_used    34080
_cell_measurement_temperature    110.0(10)
_cell_measurement_theta_max      32.8691
_cell_measurement_theta_min      2.8704
_cell_volume                     3124.20(8)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.0(10)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scan'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.924
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2009), using a multi-faceted crystal
model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    3.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.3477
_exptl_crystal_size_mid          0.1283
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.847
_refine_ls_extinction_coef       0.000079(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.784
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         5507
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.782
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                5106
_reflns_number_total             5507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2194.cif
_cod_data_source_block           I
_cod_original_cell_volume        3124.21(8)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2234514
_cod_database_fobs_code          2234514