(2<i>S</i>,7<i>S</i>)-10-Ethyl-1,8,10,12-tetraazatetracyclo[8.3.1.1^8,12^.0^2,7^]pentadecan-10-ium iodide
Rivera, Augusto; Osorio, Héctor Jairo; Sadat-Bernal, John; Eigner, Václav; Dušek, Michal; Acta Crystallographica Section E 68 (2012) o3041–o3042; doi:10.1107/S1600536812040159

data_2236074
_publ_section_title
;
 (2<i>S</i>,7<i>S</i>)-10-Ethyl-1,8,10,12-tetraazatetracyclo[8.3.1.1^8,12^.0^2,7^]pentadecan-10-ium
 iodide
;
_journal_coeditor_code           BH2451
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3041
_journal_page_last               o3042
_journal_paper_doi               10.1107/S1600536812040159
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H25 N4 +, I -'
_chemical_formula_moiety         'C13 H25 N4 +, I -'
_chemical_formula_sum            'C13 H25 I N4'
_chemical_formula_weight         364.3
_chemical_melting_point          450
_chemical_name_systematic
;
(2<i>S</i>,7<i>S</i>)-10-Ethyl-1,8,10,12-
tetraazatetracyclo[8.3.1.1^8,12^.0^2,7^]pentadecan-10-ium iodide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2227(5)
_cell_length_b                   12.0375(6)
_cell_length_c                   12.0941(6)
_cell_measurement_reflns_used    3457
_cell_measurement_temperature    120.05(10)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      3.1
_cell_volume                     1488.25(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
'<i>JANA2006</i>  (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    '<i>Superflip</i> (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120.05
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       '\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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5935
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6253
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details 'Flack (1983), 1353 Friedel pairs'
_refine_ls_abs_structure_Flack   0.026(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.0181
_refine_ls_shift/su_mean         0.0035
_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          0.0407
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                3093
_reflns_number_total             3223
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bh2451.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13 H25 I1 N4'
_cod_database_code               2236074
_cod_database_fobs_code          2236074