1-Undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.0^4,10^]decane iodide
Battle, Andrew R.; Martin, Lisandra L.; Acta Crystallographica Section E 62 (2006) o4089–o4091; doi:10.1107/S1600536806033095

data_2210229
_publ_section_title
;
 1-Undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.0^4,10^]decane iodide
;
_journal_coeditor_code           FL2047
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4089
_journal_page_last               o4091
_journal_paper_doi               10.1107/S1600536806033095
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H36 N3 +, I -'
_chemical_formula_moiety         'C18 H36 N3 +, I -'
_chemical_formula_sum            'C18 H36 I N3'
_chemical_formula_weight         421.4
_chemical_name_systematic
;
1-Undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.0^4,10^]decane iodide
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.336(4)
_cell_length_b                   7.0062(14)
_cell_length_c                   14.748(3)
_cell_measurement_reflns_used    26808
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      3.6
_cell_volume                     1984.7(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 2000)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images in \f and \w thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26808
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         3.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+1.4994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                3967
_reflns_number_total             4830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2047.cif
_cod_data_source_block           I
_cod_original_cell_volume        1984.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210229
_cod_database_fobs_code          2210229