1-Hexyl-1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecan-1-ium iodide
Rivera, Augusto; Sadat-Bernal, John; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 68 (2012) o17–; doi:10.1107/S1600536811050781

data_2233110
_publ_section_title
;
 1-Hexyl-1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecan-1-ium iodide
;
_journal_coeditor_code           BX2384
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o17
_journal_paper_doi               10.1107/S1600536811050781
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H27 N4 +, I -'
_chemical_formula_moiety         'C13 H27 N4 +, I -'
_chemical_formula_sum            'C13 H27 I N4'
_chemical_formula_weight         366.3
_chemical_name_systematic
;
1-Hexyl-1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecan-1-ium iodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.690(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4914(4)
_cell_length_b                   16.1497(6)
_cell_length_c                   11.8673(6)
_cell_measurement_reflns_used    6021
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.6222
_cell_measurement_theta_min      2.9644
_cell_volume                     1587.65(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6803
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010),
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.2110
_exptl_crystal_size_mid          0.1895
_exptl_crystal_size_min          0.1082
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    126
_refine_ls_number_parameters     160
_refine_ls_number_reflns         6795
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.0095
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0016I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                4959
_reflns_number_total             6795
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bx2384.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H27 I1 N4'
_cod_database_code               2233110
_cod_database_fobs_code          2233110