1,4-Dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide acetonitrile solvate
Janzen, Daron E.; Ewbank, Paul C.; Mann, Kent R.; Acta Crystallographica Section C 61 (2005) o631–o633; doi:10.1107/S0108270105028763

data_2015167
_publ_section_title
;
 1,4-Dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide acetonitrile
 solvate
;
_journal_coeditor_code           HJ1071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o631
_journal_page_last               o633
_journal_paper_doi               10.1107/S0108270105028763
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C8 H18 N2 2+, 2I -, C2 H3 N'
_chemical_formula_moiety         'C8 H18 N2 2+, 2I -, C2 H3 N'
_chemical_formula_sum            'C10 H21 I2 N3'
_chemical_formula_weight         437.10
_chemical_name_common
;
1,4-Dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide acetonitrile solvate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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                   20.174(3)
_cell_length_b                   7.3430(10)
_cell_length_c                   10.6140(14)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.02
_cell_volume                     1572.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART platform CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11185
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1508
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+1.9299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                1297
_reflns_number_total             1508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1071.cif
_cod_data_source_block           I
_cod_database_code               2015167
_cod_database_fobs_code          2015167