3,6-Diazaoctane-1,8-diaminium diiodide
Cukrowski, Ignacy; Adeyinka, Adedapo S.; Liles, David C.; Acta Crystallographica Section E 68 (2012) o2387–; doi:10.1107/S1600536812030127

data_2235884
_publ_section_title
;
 3,6-Diazaoctane-1,8-diaminium diiodide
;
_journal_coeditor_code           JJ2132
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2387
_journal_paper_doi               10.1107/S1600536812030127
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H20 N4 2+, 2I -'
_chemical_formula_moiety         'C6 H20 N4 2+, 2(I -)'
_chemical_formula_sum            'C6 H20 I2 N4'
_chemical_formula_weight         402.06
_chemical_name_systematic
;
3,6-Diazaoctane-1,8-diaminium diiodide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1253(2)
_cell_length_b                   8.6138(2)
_cell_length_c                   18.9368(4)
_cell_measurement_reflns_used    8314
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      33.73
_cell_measurement_theta_min      1.00
_cell_volume                     1325.38(5)
_computing_cell_refinement       '<i>SCALEPACK</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_reduction
;
<i>DENZO</i> (Otwinowski & Minor, 1997), <i>SCALEPACK</i> and
<i>SORTAV</i>
(Blessing, 1995)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997), <i>POV-RAY</i> (Cason,
2004) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13267
_diffrn_reflns_theta_full        33.72
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         3.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.714
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.547
_refine_diff_density_min         -1.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     67
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0251P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                1905
_reflns_number_total             2635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2132.cif
_cod_data_source_block           I
_cod_database_code               2235884
_cod_database_fobs_code          2235884