4,7-Diaza-1-azoniacyclononane bromide
Allscher, Thorsten; Klüfers, Peter; Neumann, Christine; Acta Crystallographica Section E 65 (2009) o1734–; doi:10.1107/S1600536809024313

data_2222947
_publ_section_title
;
 4,7-Diaza-1-azoniacyclononane bromide
;
_journal_coeditor_code           ZL2223
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1734
_journal_paper_doi               10.1107/S1600536809024313
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C6 H16 N3 +, Br -'
_chemical_formula_moiety         'C6 H16 N3 +, Br -'
_chemical_formula_sum            'C6 H16 Br N3'
_chemical_formula_weight         210.115
_chemical_name_common            '1,4,7-Triazacyclononane hydrobromide'
_chemical_name_systematic
;
4,7-Diaza-1-azoniacyclononane bromide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.11491(18)
_cell_length_b                   14.1987(4)
_cell_length_c                   15.3551(4)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.2495
_cell_measurement_theta_min      4.2212
_cell_volume                     1769.23(8)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       'CCD; rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12366
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         4.65
_exptl_absorpt_coefficient_mu    4.584
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.57768(7)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1781
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0231P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                1136
_reflns_number_total             1781
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2223.cif
_cod_data_source_block           I
_cod_database_code               2222947
_cod_database_fobs_code          2222947