1-Heptyl-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 67 (2011) o2629–; doi:10.1107/S1600536811036403

data_2231843
_publ_section_title
;
 1-Heptyl-1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecan-1-ium iodide
;
_journal_coeditor_code           BX2371
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2629
_journal_paper_doi               10.1107/S1600536811036403
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H29 N4 +, I-'
_chemical_formula_moiety         'C14 H29 N4, I'
_chemical_formula_sum            'C14 H29 I N4'
_chemical_formula_weight         380.3
_chemical_name_systematic
;
1-Heptyl-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                 100.072(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8325(2)
_cell_length_b                   15.3276(3)
_cell_length_c                   12.4792(2)
_cell_measurement_reflns_used    12607
_cell_measurement_temperature    160
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.93
_cell_volume                     1663.41(6)
_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      160
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with Atlas (Gemini ultra Cu) detector'
_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     0.7107
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22619
_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        28.13
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    116
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.0163
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                3517
_reflns_number_total             4183
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bx2371.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H29 I1 N4'
_cod_database_code               2231843
_cod_database_fobs_code          2231843