7-Aminoheptylazanium iodide
Reiss, Guido J.; Acta Crystallographica Section E 67 (2011) o2684–o2685; doi:10.1107/S1600536811037329

data_2232098
_publ_section_title
;
 7-Aminoheptylazanium iodide
;
_journal_coeditor_code           WN2452
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2684
_journal_page_last               o2685
_journal_paper_doi               10.1107/S1600536811037329
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H19 N2 +, I -'
_chemical_formula_moiety         'C7 H19 N2 +, I -'
_chemical_formula_sum            'C7 H19 I N2'
_chemical_formula_weight         258.14
_chemical_name_common
;
7-Aminoheptylazanium iodide
;
_chemical_name_systematic
;
7-Aminoheptylazanium iodide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2195(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.53418(8)
_cell_length_b                   18.7308(3)
_cell_length_c                   5.51570(8)
_cell_measurement_reflns_used    29947
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      32.6443
_cell_measurement_theta_min      3.2563
_cell_volume                     569.385(15)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Equatorial mounted graphite monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0086
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            31566
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         4.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2009); analytical numeric absorption
correction using a multifaceted crystal model based on expressions derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.476
_refine_ls_abs_structure_details 'Flack (1983), 1130 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.0965(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2331
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0173
_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^)+(0.0100P)^2^+0.4500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0393
_reflns_number_gt                2325
_reflns_number_total             2331
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wn2452.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232098
_cod_database_fobs_code          2232098