Crystal structure of <i>N</i>-[3-(dimethylazaniumyl)propyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethyl-<i>N</i>-(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate
Tiritiris, Ioannis; Kantlehner, Willi; Acta Crystallographica Section E 71 (2015) o1078–o1079; doi:10.1107/S2056989015024305

data_2241495
_publ_section_title
;
 Crystal structure of
 <i>N</i>-[3-(dimethylazaniumyl)propyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethyl-<i>N</i>-(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylformamidiniumyl)guanidinium
 dibromide hydroxide monohydrate
;
_journal_coeditor_code           SJ5490
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1078
_journal_page_last               o1079
_journal_paper_doi               10.1107/S2056989015024305
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H37 N6 3+, 1.988Br -, O H -, H2 O'
_chemical_formula_moiety         'C15 H37 N6 3+, 1.988(Br -), H O -, H2 O'
_chemical_formula_sum            'C15 H40 Br1.99 N6 O2'
_chemical_formula_weight         495.37
_chemical_name_systematic
'<i>N</i>-[3-(Dimethylazaniumyl)propyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethyl-<i>N</i>-(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.454(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1584(6)
_cell_length_b                   12.2932(7)
_cell_length_c                   10.6633(6)
_cell_measurement_reflns_used    25793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      1.93
_cell_volume                     1190.39(12)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_min         1.926
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             515.2
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.231
_refine_ls_abs_structure_details
;
refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.109(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         7244
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                6391
_reflns_number_total             7244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5490sup1.cif
_cod_data_source_block           I
_cod_database_code               2241495
_shelx_hkl_checksum              32573
_shelx_res_checksum              3664
_cod_database_fobs_code 2241495