<i>N</i>-(2-Iodophenylmethyl)hexamethylenetetraminium bromide dihydrate
Betz, Richard; Klüfers, Peter; Acta Crystallographica Section E 63 (2007) o4279–o4279; doi:10.1107/S1600536807048623

data_2216102
_publ_section_title
;
 <i>N</i>-(2-Iodophenylmethyl)hexamethylenetetraminium bromide
 dihydrate
;
_journal_coeditor_code           RK2048
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4279
_journal_page_last               o4279
_journal_paper_doi               10.1107/S1600536807048623
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H18 I N4 +, Br -, 2H2 O'
_chemical_formula_moiety         'C13 H18 I N4 +, Br -, 2(H2 O)'
_chemical_formula_sum            'C13 H22 Br I N4 O2'
_chemical_formula_weight         473.15
_chemical_name_systematic
;
<i>N</i>-(2-Iodophenylmethyl)hexamethylenetetraminium bromide dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'form98_non/compatible with shelxl97'
_cell_angle_alpha                69.28(5)
_cell_angle_beta                 75.47(5)
_cell_angle_gamma                83.76(4)
_cell_formula_units_Z            2
_cell_length_a                   9.084(4)
_cell_length_b                   9.500(5)
_cell_length_c                   10.495(7)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4993
_cell_measurement_theta_min      3.7690
_cell_volume                     819.8(8)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2005)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2005)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2005)'
_computing_molecular_graphics
;
<i>ORTEPIII</i> (Burnett & Johnson, 1996) and <i>ORTEP-3</i>  (Farrugia,
1997)
;
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 1997) and <i>PLATON</i> (Spek, 1990)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Enraf--Nonius CCD on \k-goniometer'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10405
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    4.400
_exptl_absorpt_correction_T_max  0.6101
_exptl_absorpt_correction_T_min  0.4087
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[crystal faces optimized with X-SHAPE (Stoe & Cie, 1997) and
absorption correction with X-RED (Stoe & Cie, 1997)]
;
_exptl_crystal_colour            Colourless'
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.497
_refine_diff_density_min         -1.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                2865
_reflns_number_total             3820
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2048.cif
_cod_data_source_block           I
_cod_database_code               2216102
_cod_database_fobs_code          2216102